Np mrd loader

Showing NP-Card for Thiomuracin A (NP0008416)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2020-12-09 06:00:51 UTC
Updated at2021-07-15 17:00:21 UTC
NP-MRD IDNP0008416
Secondary Accession NumbersNone
Natural Product Identification
Common NameThiomuracin A
Provided ByNPAtlasNPAtlas Logo
DescriptionThiomuracin A belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Thiomuracin A is found in Nonomuraea sp. It was first documented in 2009 (PMID: 19338336). Based on a literature review very few articles have been published on Thiomuracin A (PMID: 27355833) (PMID: 22812377).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008416 (Thiomuracin A)


  Mrv1652307012119553D          

141151  0  0  0  0            999 V2000
   15.7008    0.1284    2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4504    0.3576    2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5472   -0.1704    1.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112   -1.0106    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1991   -1.3327    0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1398   -1.6100   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9088   -2.3914   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8298   -1.5051   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6910   -0.8786   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848   -0.2381    0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881   -0.9064   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   -1.4787   -2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000   -1.0782   -2.8028 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -0.2591   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    0.4076   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    0.9592    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899    1.5821    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    1.6782    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    1.1206   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    0.4984   -1.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.0849   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.6062   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    1.2222   -3.7132 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.4407   -2.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.5056   -1.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -0.2282   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.3119   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -0.9103   -1.5727 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -2.0314   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -1.4134   -1.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -3.3947   -0.4272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3226   -4.4079   -1.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2992   -4.3745   -2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -5.8244   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1160   -6.4694   -0.4622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2828   -6.2380    0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -3.4878    0.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -2.7994    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -2.0635    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -2.7138    1.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8409   -3.5154    2.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5013   -4.9340    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -5.4271    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -6.7792    3.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -7.6589    2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -9.0252    2.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788   -7.1693    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046   -5.8272    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865   -3.0185   -0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652   -2.5253   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370   -3.2552   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679   -1.1738   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6681   -0.8504    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5430    0.8253    0.6031 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779    1.0172    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073   -0.2047   -0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    2.1607    0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7316    2.5632   -1.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8235    3.5854   -1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0464    3.0390   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8496    2.2693   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0715    2.7016   -2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4961    3.9623   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7306    4.7580   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274    4.3059   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    1.6675    0.9237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    2.2797    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.6647    3.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    3.6082    1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    3.9426    0.7291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    5.0711    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    5.8327    2.1202 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    4.5647    2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    4.5191    4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    5.5619   -0.6042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2885    4.5734   -1.7048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5704    4.9625   -2.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    4.1941   -4.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    6.0480   -2.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    5.9654   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    5.5944    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    6.5490    1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    4.2499    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    3.6519    2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.2292    2.4761 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    2.4704    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    3.6019    0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3678   -0.3173   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    1.2728    3.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6128    1.5024    3.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781    1.8522    4.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3233   -0.4811    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2202    0.6574    3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332    0.1510    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9493   -2.4827   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3959   -2.8561   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315   -2.0738   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9919   -2.0268   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.8814    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.9860    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    2.1198   -3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    1.2850   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -3.5771   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -4.1278   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -5.1541   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -3.3589   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -4.4593   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -6.5221   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   -7.5230   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -5.8714   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -4.2940    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -1.6559    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -3.0410    3.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9118   -3.3710    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -4.7819    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -7.2022    3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -9.6216    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500   -7.8262    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332   -5.4421    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -3.6002   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406   -1.5244    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335    3.0260    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    1.6770   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    3.8770   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5559    1.2711   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7096    2.1135   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4556    4.3317   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0757    5.7343   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180    4.9337   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    0.6953    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797    5.5856    4.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    3.8682    4.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    4.2623    4.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    6.4702   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    3.6269   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    4.3720   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    3.6602   -4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    4.1424   -4.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    6.6698   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    3.9956    3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2538    1.8579    5.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  3  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 57 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 71 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
 75 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 81 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 14 88  2  0  0  0  0
  2 89  1  0  0  0  0
 89 90  2  0  0  0  0
 89 91  1  0  0  0  0
 88 11  1  0  0  0  0
 20 15  1  0  0  0  0
 25 21  1  0  0  0  0
 30 26  1  0  0  0  0
 36 34  1  0  0  0  0
 48 42  1  0  0  0  0
 56 52  1  0  0  0  0
 65 60  1  0  0  0  0
 73 69  2  0  0  0  0
 87 83  1  0  0  0  0
 86 18  1  0  0  0  0
  1 92  1  0  0  0  0
  1 93  1  0  0  0  0
  3 94  1  0  0  0  0
  7 95  1  0  0  0  0
  7 96  1  0  0  0  0
  8 97  1  0  0  0  0
 12 98  1  0  0  0  0
 16 99  1  0  0  0  0
 17100  1  0  0  0  0
 22101  1  0  0  0  0
 27102  1  0  0  0  0
 31103  1  1  0  0  0
 32104  1  6  0  0  0
 33105  1  0  0  0  0
 33106  1  0  0  0  0
 33107  1  0  0  0  0
 34108  1  6  0  0  0
 35109  1  0  0  0  0
 35110  1  0  0  0  0
 37111  1  0  0  0  0
 40112  1  1  0  0  0
 41113  1  0  0  0  0
 41114  1  0  0  0  0
 43115  1  0  0  0  0
 44116  1  0  0  0  0
 46117  1  0  0  0  0
 47118  1  0  0  0  0
 48119  1  0  0  0  0
 49120  1  0  0  0  0
 53121  1  0  0  0  0
 57122  1  1  0  0  0
 58123  1  6  0  0  0
 59124  1  0  0  0  0
 61125  1  0  0  0  0
 62126  1  0  0  0  0
 63127  1  0  0  0  0
 64128  1  0  0  0  0
 65129  1  0  0  0  0
 66130  1  0  0  0  0
 74131  1  0  0  0  0
 74132  1  0  0  0  0
 74133  1  0  0  0  0
 75134  1  6  0  0  0
 76135  1  0  0  0  0
 76136  1  0  0  0  0
 78137  1  0  0  0  0
 78138  1  0  0  0  0
 80139  1  0  0  0  0
 84140  1  0  0  0  0
 91141  1  0  0  0  0
M  END
Download

3D MOL for NP0008416 (Thiomuracin A)

     RDKit          3D

141151  0  0  0  0  0  0  0  0999 V2000
   15.7008    0.1284    2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4504    0.3576    2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5472   -0.1704    1.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112   -1.0106    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1991   -1.3327    0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1398   -1.6100   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9088   -2.3914   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8298   -1.5051   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6910   -0.8786   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848   -0.2381    0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881   -0.9064   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   -1.4787   -2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000   -1.0782   -2.8028 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -0.2591   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    0.4076   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    0.9592    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899    1.5821    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    1.6782    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    1.1206   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    0.4984   -1.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.0849   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.6062   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    1.2222   -3.7132 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.4407   -2.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.5056   -1.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -0.2282   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.3119   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -0.9103   -1.5727 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -2.0314   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -1.4134   -1.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -3.3947   -0.4272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3226   -4.4079   -1.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2992   -4.3745   -2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -5.8244   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1160   -6.4694   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -6.2380    0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -3.4878    0.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -2.7994    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -2.0635    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -2.7138    1.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8409   -3.5154    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013   -4.9340    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -5.4271    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -6.7792    3.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -7.6589    2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -9.0252    2.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788   -7.1693    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046   -5.8272    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865   -3.0185   -0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652   -2.5253   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370   -3.2552   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679   -1.1738   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6681   -0.8504    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5430    0.8253    0.6031 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779    1.0172    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073   -0.2047   -0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    2.1607    0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7316    2.5632   -1.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8235    3.5854   -1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0464    3.0390   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8496    2.2693   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0715    2.7016   -2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4961    3.9623   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7306    4.7580   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274    4.3059   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    1.6675    0.9237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    2.2797    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.6647    3.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    3.6082    1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    3.9426    0.7291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    5.0711    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    5.8327    2.1202 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    4.5647    2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    4.5191    4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    5.5619   -0.6042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2885    4.5734   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    4.9625   -2.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    4.1941   -4.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    6.0480   -2.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    5.9654   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    5.5944    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    6.5490    1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    4.2499    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    3.6519    2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.2292    2.4761 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    2.4704    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    3.6019    0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3678   -0.3173   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    1.2728    3.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6128    1.5024    3.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781    1.8522    4.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3233   -0.4811    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2202    0.6574    3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332    0.1510    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9493   -2.4827   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3959   -2.8561   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315   -2.0738   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9919   -2.0268   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.8814    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.9860    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    2.1198   -3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    1.2850   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -3.5771   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -4.1278   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -5.1541   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -3.3589   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -4.4593   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -6.5221   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   -7.5230   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -5.8714   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -4.2940    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -1.6559    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -3.0410    3.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9118   -3.3710    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -4.7819    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -7.2022    3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -9.6216    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500   -7.8262    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332   -5.4421    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -3.6002   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406   -1.5244    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335    3.0260    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    1.6770   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    3.8770   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5559    1.2711   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7096    2.1135   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4556    4.3317   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0757    5.7343   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180    4.9337   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    0.6953    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797    5.5856    4.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    3.8682    4.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    4.2623    4.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    6.4702   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    3.6269   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    4.3720   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    3.6602   -4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    4.1424   -4.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    6.6698   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    3.9956    3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2538    1.8579    5.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 31 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 40 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 57 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 71 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  2  0
 75 80  1  0
 80 81  1  0
 81 82  2  0
 81 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 14 88  2  0
  2 89  1  0
 89 90  2  0
 89 91  1  0
 88 11  1  0
 20 15  1  0
 25 21  1  0
 30 26  1  0
 36 34  1  0
 48 42  1  0
 56 52  1  0
 65 60  1  0
 73 69  2  0
 87 83  1  0
 86 18  1  0
  1 92  1  0
  1 93  1  0
  3 94  1  0
  7 95  1  0
  7 96  1  0
  8 97  1  0
 12 98  1  0
 16 99  1  0
 17100  1  0
 22101  1  0
 27102  1  0
 31103  1  1
 32104  1  6
 33105  1  0
 33106  1  0
 33107  1  0
 34108  1  6
 35109  1  0
 35110  1  0
 37111  1  0
 40112  1  1
 41113  1  0
 41114  1  0
 43115  1  0
 44116  1  0
 46117  1  0
 47118  1  0
 48119  1  0
 49120  1  0
 53121  1  0
 57122  1  1
 58123  1  6
 59124  1  0
 61125  1  0
 62126  1  0
 63127  1  0
 64128  1  0
 65129  1  0
 66130  1  0
 74131  1  0
 74132  1  0
 74133  1  0
 75134  1  6
 76135  1  0
 76136  1  0
 78137  1  0
 78138  1  0
 80139  1  0
 84140  1  0
 91141  1  0
M  END
Download

3D SDF for NP0008416 (Thiomuracin A)


  Mrv1652307012119553D          

141151  0  0  0  0            999 V2000
   15.7008    0.1284    2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4504    0.3576    2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5472   -0.1704    1.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112   -1.0106    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1991   -1.3327    0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1398   -1.6100   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9088   -2.3914   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8298   -1.5051   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6910   -0.8786   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848   -0.2381    0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881   -0.9064   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   -1.4787   -2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000   -1.0782   -2.8028 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -0.2591   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    0.4076   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    0.9592    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899    1.5821    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    1.6782    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    1.1206   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    0.4984   -1.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.0849   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.6062   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    1.2222   -3.7132 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.4407   -2.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.5056   -1.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -0.2282   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.3119   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -0.9103   -1.5727 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -2.0314   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -1.4134   -1.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -3.3947   -0.4272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3226   -4.4079   -1.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2992   -4.3745   -2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -5.8244   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1160   -6.4694   -0.4622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2828   -6.2380    0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -3.4878    0.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -2.7994    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -2.0635    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -2.7138    1.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8409   -3.5154    2.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5013   -4.9340    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -5.4271    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -6.7792    3.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -7.6589    2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -9.0252    2.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788   -7.1693    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046   -5.8272    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865   -3.0185   -0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652   -2.5253   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370   -3.2552   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679   -1.1738   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6681   -0.8504    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5430    0.8253    0.6031 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779    1.0172    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073   -0.2047   -0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    2.1607    0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7316    2.5632   -1.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8235    3.5854   -1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0464    3.0390   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8496    2.2693   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0715    2.7016   -2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4961    3.9623   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7306    4.7580   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274    4.3059   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    1.6675    0.9237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    2.2797    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.6647    3.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    3.6082    1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    3.9426    0.7291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    5.0711    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    5.8327    2.1202 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    4.5647    2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    4.5191    4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    5.5619   -0.6042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2885    4.5734   -1.7048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5704    4.9625   -2.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    4.1941   -4.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    6.0480   -2.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    5.9654   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    5.5944    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    6.5490    1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    4.2499    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    3.6519    2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.2292    2.4761 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    2.4704    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    3.6019    0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3678   -0.3173   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    1.2728    3.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6128    1.5024    3.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781    1.8522    4.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3233   -0.4811    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2202    0.6574    3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332    0.1510    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9493   -2.4827   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3959   -2.8561   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315   -2.0738   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9919   -2.0268   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.8814    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.9860    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    2.1198   -3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    1.2850   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -3.5771   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -4.1278   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -5.1541   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -3.3589   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -4.4593   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -6.5221   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   -7.5230   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -5.8714   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -4.2940    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -1.6559    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -3.0410    3.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9118   -3.3710    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -4.7819    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -7.2022    3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -9.6216    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500   -7.8262    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332   -5.4421    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -3.6002   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406   -1.5244    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335    3.0260    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    1.6770   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    3.8770   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5559    1.2711   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7096    2.1135   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4556    4.3317   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0757    5.7343   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180    4.9337   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    0.6953    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797    5.5856    4.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    3.8682    4.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    4.2623    4.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    6.4702   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    3.6269   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    4.3720   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    3.6602   -4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    4.1424   -4.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    6.6698   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    3.9956    3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2538    1.8579    5.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  3  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 57 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 71 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
 75 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 81 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 14 88  2  0  0  0  0
  2 89  1  0  0  0  0
 89 90  2  0  0  0  0
 89 91  1  0  0  0  0
 88 11  1  0  0  0  0
 20 15  1  0  0  0  0
 25 21  1  0  0  0  0
 30 26  1  0  0  0  0
 36 34  1  0  0  0  0
 48 42  1  0  0  0  0
 56 52  1  0  0  0  0
 65 60  1  0  0  0  0
 73 69  2  0  0  0  0
 87 83  1  0  0  0  0
 86 18  1  0  0  0  0
  1 92  1  0  0  0  0
  1 93  1  0  0  0  0
  3 94  1  0  0  0  0
  7 95  1  0  0  0  0
  7 96  1  0  0  0  0
  8 97  1  0  0  0  0
 12 98  1  0  0  0  0
 16 99  1  0  0  0  0
 17100  1  0  0  0  0
 22101  1  0  0  0  0
 27102  1  0  0  0  0
 31103  1  1  0  0  0
 32104  1  6  0  0  0
 33105  1  0  0  0  0
 33106  1  0  0  0  0
 33107  1  0  0  0  0
 34108  1  6  0  0  0
 35109  1  0  0  0  0
 35110  1  0  0  0  0
 37111  1  0  0  0  0
 40112  1  1  0  0  0
 41113  1  0  0  0  0
 41114  1  0  0  0  0
 43115  1  0  0  0  0
 44116  1  0  0  0  0
 46117  1  0  0  0  0
 47118  1  0  0  0  0
 48119  1  0  0  0  0
 49120  1  0  0  0  0
 53121  1  0  0  0  0
 57122  1  1  0  0  0
 58123  1  6  0  0  0
 59124  1  0  0  0  0
 61125  1  0  0  0  0
 62126  1  0  0  0  0
 63127  1  0  0  0  0
 64128  1  0  0  0  0
 65129  1  0  0  0  0
 66130  1  0  0  0  0
 74131  1  0  0  0  0
 74132  1  0  0  0  0
 74133  1  0  0  0  0
 75134  1  6  0  0  0
 76135  1  0  0  0  0
 76136  1  0  0  0  0
 78137  1  0  0  0  0
 78138  1  0  0  0  0
 80139  1  0  0  0  0
 84140  1  0  0  0  0
 91141  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])SC(=N1)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=NC(=C(S3)C([H])([H])[H])C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C3=NC(=C([H])S3)C2=N1)[C@@]([H])(C([H])([H])[H])[C@]1([H])OC1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C59H50N14O12S6/c1-24(40-18-85-40)42-57-70-39(23-90-57)55-66-35(19-87-55)44-31(14-15-32(63-44)54-68-36(21-88-54)49(79)61-25(2)47(77)62-26(3)59(83)84)53-67-37(20-86-53)51(81)65-34(17-41(60)75)56-73-43(27(4)91-56)52(82)72-45(46(76)29-8-6-5-7-9-29)58-69-38(22-89-58)50(80)64-33(48(78)71-42)16-28-10-12-30(74)13-11-28/h5-15,19-24,33-34,40,42,45-46,74,76H,2-3,16-18H2,1,4H3,(H2,60,75)(H,61,79)(H,62,77)(H,64,80)(H,65,81)(H,71,78)(H,72,82)(H,83,84)/t24-,33-,34-,40+,42-,45-,46+/m0/s1

> <INCHI_KEY>
ZNNAUCGMAFZTIY-JVLMLHMMSA-N

> <FORMULA>
C59H50N14O12S6

> <MOLECULAR_WEIGHT>
1339.5

> <EXACT_MASS>
1338.20569015

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
135.18962014884727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({2-[(18S,25S,32S,35S)-18-(carbamoylmethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
5.1361889456666665

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.48127206225302

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.287685918019493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.458905592888721

> <JCHEM_POLAR_SURFACE_AREA>
398.20999999999987

> <JCHEM_REFRACTIVITY>
362.38890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({2-[(18S,25S,32S,35S)-18-(carbamoylmethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008416 (Thiomuracin A)

     RDKit          3D

141151  0  0  0  0  0  0  0  0999 V2000
   15.7008    0.1284    2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4504    0.3576    2.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5472   -0.1704    1.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112   -1.0106    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1991   -1.3327    0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1398   -1.6100   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9088   -2.3914   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8298   -1.5051   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6910   -0.8786   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848   -0.2381    0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881   -0.9064   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   -1.4787   -2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000   -1.0782   -2.8028 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -0.2591   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    0.4076   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    0.9592    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899    1.5821    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    1.6782    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7522    1.1206   -0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    0.4984   -1.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.0849   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.6062   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    1.2222   -3.7132 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.4407   -2.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.5056   -1.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -0.2282   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.3119   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -0.9103   -1.5727 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -2.0314   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -1.4134   -1.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -3.3947   -0.4272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3226   -4.4079   -1.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2992   -4.3745   -2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -5.8244   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1160   -6.4694   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -6.2380    0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -3.4878    0.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -2.7994    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -2.0635    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0663   -2.7138    1.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8409   -3.5154    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013   -4.9340    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -5.4271    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -6.7792    3.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -7.6589    2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -9.0252    2.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788   -7.1693    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046   -5.8272    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865   -3.0185   -0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8652   -2.5253   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370   -3.2552   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679   -1.1738   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6681   -0.8504    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5430    0.8253    0.6031 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779    1.0172    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073   -0.2047   -0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    2.1607    0.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7316    2.5632   -1.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8235    3.5854   -1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0464    3.0390   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8496    2.2693   -2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0715    2.7016   -2.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4961    3.9623   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7306    4.7580   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274    4.3059   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    1.6675    0.9237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    2.2797    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.6647    3.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    3.6082    1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    3.9426    0.7291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    5.0711    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    5.8327    2.1202 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    4.5647    2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    4.5191    4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    5.5619   -0.6042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2885    4.5734   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    4.9625   -2.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    4.1941   -4.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    6.0480   -2.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    5.9654   -0.2178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    5.5944    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    6.5490    1.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    4.2499    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    3.6519    2.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.2292    2.4761 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    2.4704    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    3.6019    0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3678   -0.3173   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    1.2728    3.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6128    1.5024    3.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781    1.8522    4.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3233   -0.4811    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2202    0.6574    3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332    0.1510    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9493   -2.4827   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3959   -2.8561   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315   -2.0738   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9919   -2.0268   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.8814    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.9860    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    2.1198   -3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    1.2850   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -3.5771   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -4.1278   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -5.1541   -3.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -3.3589   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -4.4593   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -6.5221   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   -7.5230   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -5.8714   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -4.2940    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -1.6559    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820   -3.0410    3.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9118   -3.3710    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -4.7819    3.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -7.2022    3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -9.6216    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500   -7.8262    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332   -5.4421    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -3.6002   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5406   -1.5244    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335    3.0260    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    1.6770   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    3.8770   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5559    1.2711   -2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7096    2.1135   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4556    4.3317   -2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0757    5.7343   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180    4.9337   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    0.6953    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797    5.5856    4.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    3.8682    4.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    4.2623    4.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    6.4702   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    3.6269   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    4.3720   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    3.6602   -4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    4.1424   -4.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    6.6698   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    3.9956    3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2538    1.8579    5.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 31 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 40 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 57 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 71 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  2  0
 75 80  1  0
 80 81  1  0
 81 82  2  0
 81 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 14 88  2  0
  2 89  1  0
 89 90  2  0
 89 91  1  0
 88 11  1  0
 20 15  1  0
 25 21  1  0
 30 26  1  0
 36 34  1  0
 48 42  1  0
 56 52  1  0
 65 60  1  0
 73 69  2  0
 87 83  1  0
 86 18  1  0
  1 92  1  0
  1 93  1  0
  3 94  1  0
  7 95  1  0
  7 96  1  0
  8 97  1  0
 12 98  1  0
 16 99  1  0
 17100  1  0
 22101  1  0
 27102  1  0
 31103  1  1
 32104  1  6
 33105  1  0
 33106  1  0
 33107  1  0
 34108  1  6
 35109  1  0
 35110  1  0
 37111  1  0
 40112  1  1
 41113  1  0
 41114  1  0
 43115  1  0
 44116  1  0
 46117  1  0
 47118  1  0
 48119  1  0
 49120  1  0
 53121  1  0
 57122  1  1
 58123  1  6
 59124  1  0
 61125  1  0
 62126  1  0
 63127  1  0
 64128  1  0
 65129  1  0
 66130  1  0
 74131  1  0
 74132  1  0
 74133  1  0
 75134  1  6
 76135  1  0
 76136  1  0
 78137  1  0
 78138  1  0
 80139  1  0
 84140  1  0
 91141  1  0
M  END
Download

PDB for NP0008416 (Thiomuracin A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      15.701   0.128   2.650  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.450   0.358   2.567  0.00  0.00           C+0
HETATM    3  N   UNK     0      13.547  -0.170   1.579  0.00  0.00           N+0
HETATM    4  C   UNK     0      13.911  -1.011   0.556  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.199  -1.333   0.543  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.140  -1.610  -0.524  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.909  -2.391  -1.365  0.00  0.00           C+0
HETATM    8  N   UNK     0      11.830  -1.505  -0.931  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.691  -0.879  -0.466  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.685  -0.238   0.619  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.388  -0.906  -1.217  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.268  -1.479  -2.457  0.00  0.00           C+0
HETATM   13  S   UNK     0       7.600  -1.078  -2.803  0.00  0.00           S+0
HETATM   14  C   UNK     0       7.224  -0.259  -1.394  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.014   0.408  -0.854  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.072   0.959   0.412  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.990   1.582   0.969  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.774   1.678   0.249  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.752   1.121  -0.988  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.884   0.498  -1.503  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.559   1.085  -1.903  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.564   1.606  -3.184  0.00  0.00           C+0
HETATM   23  S   UNK     0       0.971   1.222  -3.713  0.00  0.00           S+0
HETATM   24  C   UNK     0       0.414   0.441  -2.309  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.440   0.506  -1.514  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.868  -0.228  -1.934  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.121   0.312  -2.171  0.00  0.00           C+0
HETATM   28  S   UNK     0      -3.155  -0.910  -1.573  0.00  0.00           S+0
HETATM   29  C   UNK     0      -1.970  -2.031  -1.059  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.861  -1.413  -1.370  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.956  -3.395  -0.427  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.323  -4.408  -1.457  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.299  -4.375  -2.625  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.372  -5.824  -1.017  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.116  -6.469  -0.462  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.283  -6.238   0.286  0.00  0.00           O+0
HETATM   37  N   UNK     0      -2.603  -3.488   0.843  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.628  -2.799   1.477  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.212  -2.063   2.482  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.066  -2.714   1.281  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.841  -3.515   2.338  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.501  -4.934   2.305  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.459  -5.427   3.056  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.129  -6.779   3.028  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.842  -7.659   2.243  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.494  -9.025   2.224  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.879  -7.169   1.497  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.205  -5.827   1.527  0.00  0.00           C+0
HETATM   49  N   UNK     0      -5.587  -3.018  -0.030  0.00  0.00           N+0
HETATM   50  C   UNK     0      -6.865  -2.525  -0.424  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.637  -3.255  -1.137  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.368  -1.174  -0.042  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.668  -0.850   0.298  0.00  0.00           C+0
HETATM   54  S   UNK     0      -8.543   0.825   0.603  0.00  0.00           S+0
HETATM   55  C   UNK     0      -6.878   1.017   0.289  0.00  0.00           C+0
HETATM   56  N   UNK     0      -6.507  -0.205  -0.031  0.00  0.00           N+0
HETATM   57  C   UNK     0      -5.883   2.161   0.303  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.732   2.563  -1.137  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.824   3.585  -1.322  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.046   3.039  -1.629  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.850   2.269  -2.443  0.00  0.00           C+0
HETATM   62  C   UNK     0      -9.072   2.702  -2.929  0.00  0.00           C+0
HETATM   63  C   UNK     0      -9.496   3.962  -2.575  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.731   4.758  -1.769  0.00  0.00           C+0
HETATM   65  C   UNK     0      -7.527   4.306  -1.304  0.00  0.00           C+0
HETATM   66  N   UNK     0      -4.685   1.668   0.924  0.00  0.00           N+0
HETATM   67  C   UNK     0      -3.889   2.280   1.913  0.00  0.00           C+0
HETATM   68  O   UNK     0      -3.682   1.665   3.037  0.00  0.00           O+0
HETATM   69  C   UNK     0      -3.228   3.608   1.815  0.00  0.00           C+0
HETATM   70  N   UNK     0      -2.574   3.943   0.729  0.00  0.00           N+0
HETATM   71  C   UNK     0      -1.982   5.071   0.594  0.00  0.00           C+0
HETATM   72  S   UNK     0      -2.325   5.833   2.120  0.00  0.00           S+0
HETATM   73  C   UNK     0      -3.239   4.565   2.817  0.00  0.00           C+0
HETATM   74  C   UNK     0      -3.880   4.519   4.176  0.00  0.00           C+0
HETATM   75  C   UNK     0      -1.192   5.562  -0.604  0.00  0.00           C+0
HETATM   76  C   UNK     0      -1.289   4.573  -1.705  0.00  0.00           C+0
HETATM   77  C   UNK     0      -0.570   4.963  -2.948  0.00  0.00           C+0
HETATM   78  N   UNK     0      -0.548   4.194  -4.115  0.00  0.00           N+0
HETATM   79  O   UNK     0       0.057   6.048  -2.963  0.00  0.00           O+0
HETATM   80  N   UNK     0       0.124   5.965  -0.218  0.00  0.00           N+0
HETATM   81  C   UNK     0       0.868   5.594   0.916  0.00  0.00           C+0
HETATM   82  O   UNK     0       1.197   6.549   1.757  0.00  0.00           O+0
HETATM   83  C   UNK     0       1.353   4.250   1.317  0.00  0.00           C+0
HETATM   84  C   UNK     0       1.038   3.652   2.542  0.00  0.00           C+0
HETATM   85  S   UNK     0       1.991   2.229   2.476  0.00  0.00           S+0
HETATM   86  C   UNK     0       2.723   2.470   0.927  0.00  0.00           C+0
HETATM   87  N   UNK     0       2.195   3.602   0.567  0.00  0.00           N+0
HETATM   88  N   UNK     0       8.368  -0.317  -0.720  0.00  0.00           N+0
HETATM   89  C   UNK     0      13.839   1.273   3.592  0.00  0.00           C+0
HETATM   90  O   UNK     0      12.613   1.502   3.519  0.00  0.00           O+0
HETATM   91  O   UNK     0      14.578   1.852   4.590  0.00  0.00           O+0
HETATM   92  H   UNK     0      16.323  -0.481   2.039  0.00  0.00           H+0
HETATM   93  H   UNK     0      16.220   0.657   3.511  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.533   0.151   1.705  0.00  0.00           H+0
HETATM   95  H   UNK     0      14.949  -2.483  -1.158  0.00  0.00           H+0
HETATM   96  H   UNK     0      13.396  -2.856  -2.173  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.632  -2.074  -1.886  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.992  -2.027  -3.061  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.999   0.881   0.964  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.015   1.986   1.981  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.367   2.120  -3.739  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.382   1.285  -2.634  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.821  -3.577  -0.293  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.264  -4.128  -1.952  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.577  -5.154  -3.341  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.367  -3.359  -3.066  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.269  -4.459  -2.221  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.932  -6.522  -1.709  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.911  -7.523  -0.681  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.233  -5.871  -0.225  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.144  -4.294   1.449  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.419  -1.656   1.481  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.682  -3.041   3.336  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.912  -3.371   2.103  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.865  -4.782   3.686  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.316  -7.202   3.603  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.056  -9.622   1.634  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.450  -7.826   0.883  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.033  -5.442   0.932  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.113  -3.600  -0.752  0.00  0.00           H+0
HETATM  121  H   UNK     0      -9.541  -1.524   0.343  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.333   3.026   0.828  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.432   1.677  -1.765  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.864   3.877  -2.268  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.556   1.271  -2.745  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.710   2.114  -3.566  0.00  0.00           H+0
HETATM  127  H   UNK     0     -10.456   4.332  -2.943  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.076   5.734  -1.508  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.918   4.934  -0.669  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.366   0.695   0.611  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.880   5.586   4.533  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.331   3.868   4.849  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.939   4.262   4.030  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.792   6.470  -0.946  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.774   3.627  -1.368  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.346   4.372  -1.995  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.379   3.660  -4.441  0.00  0.00           H+0
HETATM  138  H   UNK     0       0.317   4.142  -4.684  0.00  0.00           H+0
HETATM  139  H   UNK     0       0.610   6.670  -0.867  0.00  0.00           H+0
HETATM  140  H   UNK     0       0.385   3.996   3.333  0.00  0.00           H+0
HETATM  141  H   UNK     0      14.254   1.858   5.534  0.00  0.00           H+0
CONECT    1    2   92   93                                                  
CONECT    2    1    3   89                                                  
CONECT    3    2    4   94                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   95   96                                                  
CONECT    8    6    9   97                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   88                                                  
CONECT   12   11   13   98                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   88                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   99                                                  
CONECT   17   16   18  100                                                  
CONECT   18   17   19   86                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   25                                                  
CONECT   22   21   23  101                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   21                                                       
CONECT   26   24   27   30                                                  
CONECT   27   26   28  102                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   26                                                       
CONECT   31   29   32   37  103                                             
CONECT   32   31   33   34  104                                             
CONECT   33   32  105  106  107                                             
CONECT   34   32   35   36  108                                             
CONECT   35   34   36  109  110                                             
CONECT   36   35   34                                                       
CONECT   37   31   38  111                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   49  112                                             
CONECT   41   40   42  113  114                                             
CONECT   42   41   43   48                                                  
CONECT   43   42   44  115                                                  
CONECT   44   43   45  116                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  117                                                       
CONECT   47   45   48  118                                                  
CONECT   48   47   42  119                                                  
CONECT   49   40   50  120                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   56                                                  
CONECT   53   52   54  121                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55   52                                                       
CONECT   57   55   58   66  122                                             
CONECT   58   57   59   60  123                                             
CONECT   59   58  124                                                       
CONECT   60   58   61   65                                                  
CONECT   61   60   62  125                                                  
CONECT   62   61   63  126                                                  
CONECT   63   62   64  127                                                  
CONECT   64   63   65  128                                                  
CONECT   65   64   60  129                                                  
CONECT   66   57   67  130                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   73                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   75                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   69                                                  
CONECT   74   73  131  132  133                                             
CONECT   75   71   76   80  134                                             
CONECT   76   75   77  135  136                                             
CONECT   77   76   78   79                                                  
CONECT   78   77  137  138                                                  
CONECT   79   77                                                            
CONECT   80   75   81  139                                                  
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   87                                                  
CONECT   84   83   85  140                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87   18                                                  
CONECT   87   86   83                                                       
CONECT   88   14   11                                                       
CONECT   89    2   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89  141                                                       
CONECT   92    1                                                            
CONECT   93    1                                                            
CONECT   94    3                                                            
CONECT   95    7                                                            
CONECT   96    7                                                            
CONECT   97    8                                                            
CONECT   98   12                                                            
CONECT   99   16                                                            
CONECT  100   17                                                            
CONECT  101   22                                                            
CONECT  102   27                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   35                                                            
CONECT  111   37                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   41                                                            
CONECT  115   43                                                            
CONECT  116   44                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   53                                                            
CONECT  122   57                                                            
CONECT  123   58                                                            
CONECT  124   59                                                            
CONECT  125   61                                                            
CONECT  126   62                                                            
CONECT  127   63                                                            
CONECT  128   64                                                            
CONECT  129   65                                                            
CONECT  130   66                                                            
CONECT  131   74                                                            
CONECT  132   74                                                            
CONECT  133   74                                                            
CONECT  134   75                                                            
CONECT  135   76                                                            
CONECT  136   76                                                            
CONECT  137   78                                                            
CONECT  138   78                                                            
CONECT  139   80                                                            
CONECT  140   84                                                            
CONECT  141   91                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  302    0
END
Download

3D PDB for NP0008416 (Thiomuracin A)

Download
SMILES for NP0008416 (Thiomuracin A)
[H]OC(=O)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C1=C([H])SC(=N1)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=NC(=C(S3)C([H])([H])[H])C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C3=NC(=C([H])S3)C2=N1)[C@@]([H])(C([H])([H])[H])[C@]1([H])OC1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H]
Download
INCHI for NP0008416 (Thiomuracin A)
InChI=1S/C59H50N14O12S6/c1-24(40-18-85-40)42-57-70-39(23-90-57)55-66-35(19-87-55)44-31(14-15-32(63-44)54-68-36(21-88-54)49(79)61-25(2)47(77)62-26(3)59(83)84)53-67-37(20-86-53)51(81)65-34(17-41(60)75)56-73-43(27(4)91-56)52(82)72-45(46(76)29-8-6-5-7-9-29)58-69-38(22-89-58)50(80)64-33(48(78)71-42)16-28-10-12-30(74)13-11-28/h5-15,19-24,33-34,40,42,45-46,74,76H,2-3,16-18H2,1,4H3,(H2,60,75)(H,61,79)(H,62,77)(H,64,80)(H,65,81)(H,71,78)(H,72,82)(H,83,84)/t24-,33-,34-,40+,42-,45-,46+/m0/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
2-[(1-Hydroxy-2-{[hydroxy({2-[(18S,25S,32S,35S)-16,23,30,33-tetrahydroxy-25-[(R)-hydroxy(phenyl)methyl]-18-[(C-hydroxycarbonimidoyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-35-[(1R)-1-(oxiran-2-yl)ethyl]-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1,.1,.1,.1,.0,]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl})methylidene]amino}prop-2-en-1-ylidene)amino]prop-2-enoateGenerator
Chemical FormulaC59H50N14O12S6
Average Mass1339.5000 Da
Monoisotopic Mass1338.20569 Da
IUPAC Name2-[2-({2-[(18S,25S,32S,35S)-18-(carbamoylmethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
Traditional Name2-[2-({2-[(18S,25S,32S,35S)-18-(carbamoylmethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](C1CO1)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CSC(=N2)[C@@H](NC(=O)C2=C(C)SC(=N2)[C@H](CC(N)=O)NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C2=CSC(=N2)C2=CSC1=N2)[C@H](O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C59H50N14O12S6/c1-24(40-18-85-40)42-57-70-39(23-90-57)55-66-35(19-87-55)44-31(14-15-32(63-44)54-68-36(21-88-54)49(79)61-25(2)47(77)62-26(3)59(83)84)53-67-37(20-86-53)51(81)65-34(17-41(60)75)56-73-43(27(4)91-56)52(82)72-45(46(76)29-8-6-5-7-9-29)58-69-38(22-89-58)50(80)64-33(48(78)71-42)16-28-10-12-30(74)13-11-28/h5-15,19-24,33-34,40,42,45-46,74,76H,2-3,16-18H2,1,4H3,(H2,60,75)(H,61,79)(H,62,77)(H,64,80)(H,65,81)(H,71,78)(H,72,82)(H,83,84)/t24-,33-,34-,40?,42-,45-,46+/m0/s1
InChI KeyZNNAUCGMAFZTIY-JVLMLHMMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Nonomuraea sp.NPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentPeptides  
Alternative Parents
Substituents
  • Alpha peptide
    • 

  • Macrolactam
    • 

  • N-acyl-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Beta amino acid or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • 2-heteroaryl carboxamide
    • 

  • Thiazolecarboxamide
    • 

  • Thiazolecarboxylic acid or derivatives
    • 

  • 2,4-disubstituted 1,3-thiazole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyridine
    • 

  • Thiazole
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Primary carboxylic acid amide
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Aromatic alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.39ALOGPS
logP5.14ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area398.21 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity362.39 m³·mol⁻¹ChemAxon
Polarizability135.19 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA000468  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78436298  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101463537  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Morris RP, Leeds JA, Naegeli HU, Oberer L, Memmert K, Weber E, LaMarche MJ, Parker CN, Burrer N, Esterow S, Hein AE, Schmitt EK, Krastel P: Ribosomally synthesized thiopeptide antibiotics targeting elongation factor Tu. J Am Chem Soc. 2009 Apr 29;131(16):5946-55. doi: 10.1021/ja900488a. [PubMed:19338336  ] 
  2. LaMarche MJ, Leeds JA, Brewer J, Dean K, Ding J, Dzink-Fox J, Gamber G, Jain A, Kerrigan R, Krastel P, Lee K, Lombardo F, McKenney D, Neckermann G, Osborne C, Palestrant D, Patane MA, Rann EM, Robinson Z, Schmitt E, Stams T, Tiamfook S, Yu D, Whitehead L: Antibacterial and Solubility Optimization of Thiomuracin A. J Med Chem. 2016 Jul 28;59(14):6920-8. doi: 10.1021/acs.jmedchem.6b00726. Epub 2016 Jul 12. [PubMed:27355833  ] 
  3. LaMarche MJ, Leeds JA, Dzink-Fox J, Gangl E, Krastel P, Neckermann G, Palestrant D, Patane MA, Rann EM, Tiamfook S, Yu D: Antibiotic optimization and chemical structure stabilization of thiomuracin A. J Med Chem. 2012 Aug 9;55(15):6934-41. doi: 10.1021/jm300783c. Epub 2012 Jul 31. [PubMed:22812377  ]