Np mrd loader

Showing NP-Card for Cycloheptamycin B (NP0019982)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-01-06 05:29:18 UTC
Updated at2021-07-15 17:32:26 UTC
NP-MRD IDNP0019982
Secondary Accession NumbersNone
Natural Product Identification
Common NameCycloheptamycin B
Provided ByNPAtlasNPAtlas Logo
Description Cycloheptamycin B is found in Streptomyces. Cycloheptamycin B was first documented in 2019 (PMID: 31246217). Based on a literature review very few articles have been published on Cycloheptamycin B.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0019982 (Cycloheptamycin B)


  Mrv1652307042107503D          

133136  0  0  0  0            999 V2000
   -3.2599    6.9602   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    5.4746   -1.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0148    4.7949   -1.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8690    5.0462   -3.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    3.3107   -1.3569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5400    3.1503    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    3.5567    0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    2.6269    0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.3941    0.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7478    1.7154   -0.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6201    0.5056   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    2.3523   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    0.3043   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    0.1440   -1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -0.6288    0.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -1.7923   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -0.5612    1.6886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5521   -1.5571    2.7211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9812   -1.4114    3.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -0.6481    4.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -0.6596    4.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1938   -1.3739    3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -1.6642    2.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7043   -2.4463    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617   -2.9345    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8702   -3.7403   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -4.0233   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416   -2.6407    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -1.8564    2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -0.3887    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.8606    1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.4283    1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -2.3304    0.8550 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4225   -3.5027    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -1.6742    0.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9565   -2.6781   -0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -2.8915   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -2.1377   -2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -3.8099   -2.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5061   -3.3794   -3.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -4.1470   -4.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -5.2430   -4.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -4.1981   -1.5540 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1923   -4.9271   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018   -2.9818   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.5964    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -0.8328    2.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.6678    0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    0.9977   -0.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9044    1.9218   -0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7583    1.3025    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    0.5936    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210    0.0257    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333    0.1450    2.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -0.4431    3.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -1.1333    3.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189    0.8352    3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    1.3947    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    1.5800   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    0.8190   -2.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    2.7546   -2.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    3.2683   -1.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4113    3.7648   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    2.3044   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    1.0983   -1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    2.4772   -1.9520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202    1.6571   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    7.3379   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    7.1423   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    7.5140   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    5.3527   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    5.0385   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    5.2270   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    4.8372   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    6.1294   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    4.4794   -3.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    3.1388   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    3.2376    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    0.9844    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971    2.4270    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890    0.6634   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846   -0.4226   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195    0.3769    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    1.8589   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.5751   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -2.6716    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -2.0209   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    0.4372    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -2.6084    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.3569    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -0.1335    4.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2451   -0.1613    4.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2945   -1.2470    3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7343   -2.6788    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6622   -4.5876    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7847   -3.0970   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1799   -4.6717   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   -3.0190    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.8537    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -4.2741    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -3.1321    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -4.0133    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -1.2825   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -3.2038    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -4.8108   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -2.4934   -3.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -3.8065   -5.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -4.8493   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -4.3585    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -5.2895   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -5.8981   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -2.4099   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933   -3.3828   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -2.4204   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    1.5088    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    0.0642   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476    2.8157    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    2.2002   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    0.4564   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -0.5222    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0693   -1.9507    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0484   -0.4583    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611   -1.5300    4.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.9528    4.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029    1.9626    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    3.4241   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    4.2347   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    4.7056    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    4.0959    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    3.0829    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    2.0408   -4.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    0.5946   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    1.7268   -3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  2  0  0  0  0
 49 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66  5  1  0  0  0  0
 29 19  1  0  0  0  0
 58 51  1  0  0  0  0
 29 22  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  2 71  1  0  0  0  0
  2 72  1  0  0  0  0
  3 73  1  1  0  0  0
  4 74  1  0  0  0  0
  4 75  1  0  0  0  0
  4 76  1  0  0  0  0
  5 77  1  6  0  0  0
  8 78  1  0  0  0  0
  9 79  1  1  0  0  0
 10 80  1  1  0  0  0
 11 81  1  0  0  0  0
 11 82  1  0  0  0  0
 11 83  1  0  0  0  0
 12 84  1  0  0  0  0
 16 85  1  0  0  0  0
 16 86  1  0  0  0  0
 16 87  1  0  0  0  0
 17 88  1  1  0  0  0
 18 89  1  0  0  0  0
 18 90  1  0  0  0  0
 20 91  1  0  0  0  0
 21 92  1  0  0  0  0
 23 93  1  0  0  0  0
 24 94  1  0  0  0  0
 27 95  1  0  0  0  0
 27 96  1  0  0  0  0
 27 97  1  0  0  0  0
 28 98  1  0  0  0  0
 33 99  1  6  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 34102  1  0  0  0  0
 35103  1  6  0  0  0
 36104  1  0  0  0  0
 39105  1  6  0  0  0
 40106  1  0  0  0  0
 41107  1  0  0  0  0
 43108  1  6  0  0  0
 44109  1  0  0  0  0
 44110  1  0  0  0  0
 44111  1  0  0  0  0
 45112  1  0  0  0  0
 45113  1  0  0  0  0
 45114  1  0  0  0  0
 48115  1  0  0  0  0
 49116  1  6  0  0  0
 50117  1  0  0  0  0
 50118  1  0  0  0  0
 52119  1  0  0  0  0
 53120  1  0  0  0  0
 56121  1  0  0  0  0
 56122  1  0  0  0  0
 56123  1  0  0  0  0
 57124  1  0  0  0  0
 58125  1  0  0  0  0
 61126  1  0  0  0  0
 62127  1  6  0  0  0
 63128  1  0  0  0  0
 63129  1  0  0  0  0
 63130  1  0  0  0  0
 67131  1  0  0  0  0
 67132  1  0  0  0  0
 67133  1  0  0  0  0
M  END
Download

3D MOL for NP0019982 (Cycloheptamycin B)

     RDKit          3D

133136  0  0  0  0  0  0  0  0999 V2000
   -3.2599    6.9602   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    5.4746   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    4.7949   -1.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8690    5.0462   -3.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    3.3107   -1.3569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5400    3.1503    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    3.5567    0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    2.6269    0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.3941    0.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7478    1.7154   -0.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6201    0.5056   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    2.3523   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    0.3043   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    0.1440   -1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -0.6288    0.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -1.7923   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -0.5612    1.6886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5521   -1.5571    2.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   -1.4114    3.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -0.6481    4.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -0.6596    4.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1938   -1.3739    3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -1.6642    2.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7043   -2.4463    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617   -2.9345    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8702   -3.7403   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -4.0233   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416   -2.6407    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -1.8564    2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -0.3887    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.8606    1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.4283    1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -2.3304    0.8550 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4225   -3.5027    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -1.6742    0.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9565   -2.6781   -0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -2.8915   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -2.1377   -2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -3.8099   -2.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5061   -3.3794   -3.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -4.1470   -4.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -5.2430   -4.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -4.1981   -1.5540 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1923   -4.9271   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018   -2.9818   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.5964    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -0.8328    2.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.6678    0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    0.9977   -0.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9044    1.9218   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    1.3025    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    0.5936    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210    0.0257    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333    0.1450    2.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -0.4431    3.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -1.1333    3.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189    0.8352    3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    1.3947    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    1.5800   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    0.8190   -2.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    2.7546   -2.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    3.2683   -1.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4113    3.7648   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    2.3044   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    1.0983   -1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    2.4772   -1.9520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202    1.6571   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    7.3379   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    7.1423   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    7.5140   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    5.3527   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    5.0385   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    5.2270   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    4.8372   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    6.1294   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    4.4794   -3.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    3.1388   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    3.2376    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    0.9844    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971    2.4270    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890    0.6634   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846   -0.4226   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195    0.3769    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    1.8589   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.5751   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -2.6716    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -2.0209   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    0.4372    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -2.6084    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.3569    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -0.1335    4.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2451   -0.1613    4.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2945   -1.2470    3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7343   -2.6788    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6622   -4.5876    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7847   -3.0970   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1799   -4.6717   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   -3.0190    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.8537    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -4.2741    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -3.1321    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -4.0133    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -1.2825   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -3.2038    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -4.8108   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -2.4934   -3.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -3.8065   -5.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -4.8493   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -4.3585    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -5.2895   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -5.8981   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -2.4099   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933   -3.3828   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -2.4204   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    1.5088    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    0.0642   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476    2.8157    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    2.2002   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    0.4564   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -0.5222    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0693   -1.9507    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0484   -0.4583    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611   -1.5300    4.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.9528    4.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029    1.9626    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    3.4241   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    4.2347   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    4.7056    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    4.0959    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    3.0829    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    2.0408   -4.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    0.5946   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    1.7268   -3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 17 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 39 43  1  0
 43 44  1  0
 43 45  1  0
 35 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 54 57  1  0
 57 58  2  0
 49 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 66  5  1  0
 29 19  1  0
 58 51  1  0
 29 22  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  2 71  1  0
  2 72  1  0
  3 73  1  1
  4 74  1  0
  4 75  1  0
  4 76  1  0
  5 77  1  6
  8 78  1  0
  9 79  1  1
 10 80  1  1
 11 81  1  0
 11 82  1  0
 11 83  1  0
 12 84  1  0
 16 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  1
 18 89  1  0
 18 90  1  0
 20 91  1  0
 21 92  1  0
 23 93  1  0
 24 94  1  0
 27 95  1  0
 27 96  1  0
 27 97  1  0
 28 98  1  0
 33 99  1  6
 34100  1  0
 34101  1  0
 34102  1  0
 35103  1  6
 36104  1  0
 39105  1  6
 40106  1  0
 41107  1  0
 43108  1  6
 44109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 45114  1  0
 48115  1  0
 49116  1  6
 50117  1  0
 50118  1  0
 52119  1  0
 53120  1  0
 56121  1  0
 56122  1  0
 56123  1  0
 57124  1  0
 58125  1  0
 61126  1  0
 62127  1  6
 63128  1  0
 63129  1  0
 63130  1  0
 67131  1  0
 67132  1  0
 67133  1  0
M  END
Download

3D SDF for NP0019982 (Cycloheptamycin B)


  Mrv1652307042107503D          

133136  0  0  0  0            999 V2000
   -3.2599    6.9602   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    5.4746   -1.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0148    4.7949   -1.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8690    5.0462   -3.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    3.3107   -1.3569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5400    3.1503    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    3.5567    0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    2.6269    0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.3941    0.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7478    1.7154   -0.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6201    0.5056   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    2.3523   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    0.3043   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    0.1440   -1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -0.6288    0.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -1.7923   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -0.5612    1.6886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5521   -1.5571    2.7211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9812   -1.4114    3.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -0.6481    4.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -0.6596    4.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1938   -1.3739    3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -1.6642    2.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7043   -2.4463    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617   -2.9345    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8702   -3.7403   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -4.0233   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416   -2.6407    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -1.8564    2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -0.3887    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.8606    1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.4283    1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -2.3304    0.8550 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4225   -3.5027    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -1.6742    0.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9565   -2.6781   -0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -2.8915   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -2.1377   -2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -3.8099   -2.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5061   -3.3794   -3.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -4.1470   -4.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -5.2430   -4.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -4.1981   -1.5540 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1923   -4.9271   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018   -2.9818   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.5964    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -0.8328    2.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.6678    0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    0.9977   -0.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9044    1.9218   -0.1452 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7583    1.3025    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    0.5936    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210    0.0257    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333    0.1450    2.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -0.4431    3.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -1.1333    3.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189    0.8352    3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    1.3947    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    1.5800   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    0.8190   -2.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    2.7546   -2.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    3.2683   -1.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4113    3.7648   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    2.3044   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    1.0983   -1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    2.4772   -1.9520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202    1.6571   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    7.3379   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    7.1423   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    7.5140   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    5.3527   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    5.0385   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    5.2270   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    4.8372   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    6.1294   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    4.4794   -3.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    3.1388   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    3.2376    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    0.9844    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971    2.4270    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890    0.6634   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846   -0.4226   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195    0.3769    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    1.8589   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.5751   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -2.6716    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -2.0209   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    0.4372    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -2.6084    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.3569    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -0.1335    4.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2451   -0.1613    4.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2945   -1.2470    3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7343   -2.6788    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6622   -4.5876    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7847   -3.0970   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1799   -4.6717   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   -3.0190    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.8537    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -4.2741    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -3.1321    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -4.0133    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -1.2825   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -3.2038    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -4.8108   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -2.4934   -3.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -3.8065   -5.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -4.8493   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -4.3585    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -5.2895   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -5.8981   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -2.4099   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933   -3.3828   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -2.4204   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    1.5088    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    0.0642   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476    2.8157    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    2.2002   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    0.4564   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -0.5222    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0693   -1.9507    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0484   -0.4583    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611   -1.5300    4.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.9528    4.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029    1.9626    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    3.4241   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    4.2347   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    4.7056    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    4.0959    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    3.0829    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    2.0408   -4.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    0.5946   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    1.7268   -3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  2  0  0  0  0
 49 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66  5  1  0  0  0  0
 29 19  1  0  0  0  0
 58 51  1  0  0  0  0
 29 22  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  2 71  1  0  0  0  0
  2 72  1  0  0  0  0
  3 73  1  1  0  0  0
  4 74  1  0  0  0  0
  4 75  1  0  0  0  0
  4 76  1  0  0  0  0
  5 77  1  6  0  0  0
  8 78  1  0  0  0  0
  9 79  1  1  0  0  0
 10 80  1  1  0  0  0
 11 81  1  0  0  0  0
 11 82  1  0  0  0  0
 11 83  1  0  0  0  0
 12 84  1  0  0  0  0
 16 85  1  0  0  0  0
 16 86  1  0  0  0  0
 16 87  1  0  0  0  0
 17 88  1  1  0  0  0
 18 89  1  0  0  0  0
 18 90  1  0  0  0  0
 20 91  1  0  0  0  0
 21 92  1  0  0  0  0
 23 93  1  0  0  0  0
 24 94  1  0  0  0  0
 27 95  1  0  0  0  0
 27 96  1  0  0  0  0
 27 97  1  0  0  0  0
 28 98  1  0  0  0  0
 33 99  1  6  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 34102  1  0  0  0  0
 35103  1  6  0  0  0
 36104  1  0  0  0  0
 39105  1  6  0  0  0
 40106  1  0  0  0  0
 41107  1  0  0  0  0
 43108  1  6  0  0  0
 44109  1  0  0  0  0
 44110  1  0  0  0  0
 44111  1  0  0  0  0
 45112  1  0  0  0  0
 45113  1  0  0  0  0
 45114  1  0  0  0  0
 48115  1  0  0  0  0
 49116  1  6  0  0  0
 50117  1  0  0  0  0
 50118  1  0  0  0  0
 52119  1  0  0  0  0
 53120  1  0  0  0  0
 56121  1  0  0  0  0
 56122  1  0  0  0  0
 56123  1  0  0  0  0
 57124  1  0  0  0  0
 58125  1  0  0  0  0
 61126  1  0  0  0  0
 62127  1  6  0  0  0
 63128  1  0  0  0  0
 63129  1  0  0  0  0
 63130  1  0  0  0  0
 67131  1  0  0  0  0
 67132  1  0  0  0  0
 67133  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C12)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H66N8O12/c1-12-25(4)40-44(61)52-38(27(6)57)46(63)54(8)36(20-30-22-48-34-18-17-32(66-11)21-33(30)34)47(64)67-28(7)39(53-42(59)37(24(2)3)49-23-56)43(60)51-35(19-29-13-15-31(65-10)16-14-29)41(58)50-26(5)45(62)55(40)9/h13-18,21-28,35-40,48,57H,12,19-20H2,1-11H3,(H,49,56)(H,50,58)(H,51,60)(H,52,61)(H,53,59)/t25-,26+,27-,28+,35+,36-,37-,38-,39-,40+/m0/s1

> <INCHI_KEY>
KPMXCUTYVDCFKQ-RUZCHCODSA-N

> <FORMULA>
C47H66N8O12

> <MOLECULAR_WEIGHT>
935.089

> <EXACT_MASS>
934.480019597

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
97.8101264159501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,6S,9R,12R,15R,18S,19R)-9-[(2S)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-formamido-3-methylbutanamide

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
1.1391072729999985

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.817260698748846

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.38295272635155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9373012112251127

> <JCHEM_POLAR_SURFACE_AREA>
266.9

> <JCHEM_REFRACTIVITY>
243.30430000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6S,9R,12R,15R,18S,19R)-9-[(2S)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-formamido-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0019982 (Cycloheptamycin B)

     RDKit          3D

133136  0  0  0  0  0  0  0  0999 V2000
   -3.2599    6.9602   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    5.4746   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    4.7949   -1.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8690    5.0462   -3.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    3.3107   -1.3569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5400    3.1503    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    3.5567    0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    2.6269    0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.3941    0.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7478    1.7154   -0.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6201    0.5056   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295    2.3523   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    0.3043   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    0.1440   -1.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633   -0.6288    0.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -1.7923   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -0.5612    1.6886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5521   -1.5571    2.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   -1.4114    3.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -0.6481    4.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -0.6596    4.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1938   -1.3739    3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -1.6642    2.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7043   -2.4463    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617   -2.9345    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8702   -3.7403   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -4.0233   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416   -2.6407    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -1.8564    2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -0.3887    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    0.8606    1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -1.4283    1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -2.3304    0.8550 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4225   -3.5027    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -1.6742    0.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9565   -2.6781   -0.2979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -2.8915   -1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -2.1377   -2.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -3.8099   -2.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5061   -3.3794   -3.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -4.1470   -4.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -5.2430   -4.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179   -4.1981   -1.5540 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1923   -4.9271   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018   -2.9818   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.5964    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -0.8328    2.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    0.6678    0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    0.9977   -0.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9044    1.9218   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    1.3025    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    0.5936    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210    0.0257    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333    0.1450    2.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -0.4431    3.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -1.1333    3.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189    0.8352    3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    1.3947    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    1.5800   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    0.8190   -2.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    2.7546   -2.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    3.2683   -1.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4113    3.7648   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    2.3044   -1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    1.0983   -1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    2.4772   -1.9520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202    1.6571   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    7.3379   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    7.1423   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    7.5140   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    5.3527   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    5.0385   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    5.2270   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    4.8372   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    6.1294   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    4.4794   -3.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    3.1388   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    3.2376    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    0.9844    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971    2.4270    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890    0.6634   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846   -0.4226   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195    0.3769    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    1.8589   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.5751   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -2.6716    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -2.0209   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    0.4372    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -2.6084    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.3569    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -0.1335    4.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2451   -0.1613    4.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2945   -1.2470    3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7343   -2.6788    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6622   -4.5876    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7847   -3.0970   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1799   -4.6717   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   -3.0190    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.8537    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -4.2741    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -3.1321    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -4.0133    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965   -1.2825   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -3.2038    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -4.8108   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -2.4934   -3.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -3.8065   -5.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -4.8493   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984   -4.3585    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -5.2895   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   -5.8981   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -2.4099   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933   -3.3828   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946   -2.4204   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    1.5088    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637    0.0642   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476    2.8157    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    2.2002   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1972    0.4564   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -0.5222    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0693   -1.9507    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0484   -0.4583    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611   -1.5300    4.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.9528    4.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029    1.9626    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    3.4241   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    4.2347   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    4.7056    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    4.0959    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    3.0829    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    2.0408   -4.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    0.5946   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    1.7268   -3.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 17 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 39 43  1  0
 43 44  1  0
 43 45  1  0
 35 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 54 57  1  0
 57 58  2  0
 49 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 66  5  1  0
 29 19  1  0
 58 51  1  0
 29 22  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  2 71  1  0
  2 72  1  0
  3 73  1  1
  4 74  1  0
  4 75  1  0
  4 76  1  0
  5 77  1  6
  8 78  1  0
  9 79  1  1
 10 80  1  1
 11 81  1  0
 11 82  1  0
 11 83  1  0
 12 84  1  0
 16 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  1
 18 89  1  0
 18 90  1  0
 20 91  1  0
 21 92  1  0
 23 93  1  0
 24 94  1  0
 27 95  1  0
 27 96  1  0
 27 97  1  0
 28 98  1  0
 33 99  1  6
 34100  1  0
 34101  1  0
 34102  1  0
 35103  1  6
 36104  1  0
 39105  1  6
 40106  1  0
 41107  1  0
 43108  1  6
 44109  1  0
 44110  1  0
 44111  1  0
 45112  1  0
 45113  1  0
 45114  1  0
 48115  1  0
 49116  1  6
 50117  1  0
 50118  1  0
 52119  1  0
 53120  1  0
 56121  1  0
 56122  1  0
 56123  1  0
 57124  1  0
 58125  1  0
 61126  1  0
 62127  1  6
 63128  1  0
 63129  1  0
 63130  1  0
 67131  1  0
 67132  1  0
 67133  1  0
M  END
Download

PDB for NP0019982 (Cycloheptamycin B)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.260   6.960  -1.480  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.312   5.475  -1.192  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.015   4.795  -1.618  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.869   5.046  -3.111  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.268   3.311  -1.357  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.540   3.150   0.060  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.606   3.557   0.850  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.656   2.627   0.730  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.368   1.394   0.561  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.748   1.715  -0.009  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.620   0.506  -0.043  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.729   2.352  -1.214  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.695   0.304  -0.112  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.971   0.144  -1.355  0.00  0.00           O+0
HETATM   15  N   UNK     0      -2.763  -0.629   0.409  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.375  -1.792  -0.422  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.127  -0.561   1.689  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.552  -1.557   2.721  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.981  -1.411   3.074  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.365  -0.648   4.184  0.00  0.00           C+0
HETATM   21  N   UNK     0      -5.686  -0.660   4.231  0.00  0.00           N+0
HETATM   22  C   UNK     0      -6.194  -1.374   3.236  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.508  -1.664   2.891  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.704  -2.446   1.793  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.662  -2.934   1.050  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.870  -3.740  -0.084  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.200  -4.023  -0.434  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.342  -2.641   1.401  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.138  -1.856   2.498  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.646  -0.389   1.639  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.298   0.861   1.575  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.183  -1.428   1.662  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.792  -2.330   0.855  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.423  -3.503   1.637  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.955  -1.674   0.097  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.957  -2.678  -0.298  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.255  -2.892  -1.657  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.593  -2.138  -2.501  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.181  -3.810  -2.288  0.00  0.00           C+0
HETATM   40  N   UNK     0       4.506  -3.379  -3.632  0.00  0.00           N+0
HETATM   41  C   UNK     0       4.125  -4.147  -4.747  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.483  -5.243  -4.661  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.418  -4.198  -1.554  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.192  -4.927  -0.258  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.302  -2.982  -1.274  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.517  -0.596   0.916  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.590  -0.833   2.175  0.00  0.00           O+0
HETATM   48  N   UNK     0       2.985   0.668   0.478  0.00  0.00           N+0
HETATM   49  C   UNK     0       3.779   0.998  -0.643  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.904   1.922  -0.145  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.758   1.303   0.878  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.900   0.594   0.496  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.721   0.026   1.466  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.433   0.145   2.816  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.292  -0.443   3.764  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.420  -1.133   3.279  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.319   0.835   3.186  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.511   1.395   2.224  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.124   1.580  -1.828  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.234   0.819  -2.886  0.00  0.00           O+0
HETATM   61  N   UNK     0       2.433   2.755  -2.030  0.00  0.00           N+0
HETATM   62  C   UNK     0       1.196   3.268  -1.452  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.411   3.765  -0.047  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.076   2.304  -1.599  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.456   1.098  -1.349  0.00  0.00           O+0
HETATM   66  N   UNK     0      -1.264   2.477  -1.952  0.00  0.00           N+0
HETATM   67  C   UNK     0      -1.720   1.657  -3.118  0.00  0.00           C+0
HETATM   68  H   UNK     0      -2.271   7.338  -1.175  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.489   7.142  -2.552  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.002   7.514  -0.878  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.474   5.353  -0.097  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.161   5.038  -1.757  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.220   5.227  -1.023  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.811   4.837  -3.651  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.658   6.129  -3.227  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.008   4.479  -3.525  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.238   3.139  -1.890  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.082   3.238   1.524  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.632   0.984   1.605  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.197   2.427   0.734  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.389   0.663  -0.861  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.085  -0.423  -0.277  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.220   0.377   0.871  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.398   1.859  -1.983  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.552  -1.575  -1.096  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.199  -2.672   0.201  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.284  -2.021  -1.035  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.548   0.437   2.126  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.352  -2.608   2.371  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.945  -1.357   3.627  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.717  -0.134   4.886  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.245  -0.161   4.971  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.294  -1.247   3.521  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.734  -2.679   1.510  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.662  -4.588   0.399  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.785  -3.097  -0.608  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.180  -4.672  -1.345  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.521  -3.019   0.848  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.175  -2.854   0.087  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.826  -4.274   0.978  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.203  -3.132   2.317  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.605  -4.013   2.230  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.496  -1.283  -0.854  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.433  -3.204   0.442  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.623  -4.811  -2.444  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.030  -2.493  -3.781  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.381  -3.807  -5.744  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.048  -4.849  -2.211  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.498  -4.359   0.635  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.121  -5.290  -0.215  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.777  -5.898  -0.303  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.391  -2.410  -2.201  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.293  -3.383  -1.007  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.895  -2.420  -0.418  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.715   1.509   1.099  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.364   0.064  -0.916  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.448   2.816   0.327  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.478   2.200  -1.066  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.197   0.456  -0.531  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.613  -0.522   1.174  0.00  0.00           H+0
HETATM  121  H   UNK     0       9.069  -1.951   2.621  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.048  -0.458   2.635  0.00  0.00           H+0
HETATM  123  H   UNK     0      10.061  -1.530   4.088  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.063   0.953   4.230  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.603   1.963   2.499  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.881   3.424  -2.759  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.952   4.235  -2.012  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.802   4.706   0.120  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.451   4.096   0.075  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.055   3.083   0.739  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.313   2.041  -4.068  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.477   0.595  -2.919  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.825   1.727  -3.233  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   71   72                                             
CONECT    3    2    4    5   73                                             
CONECT    4    3   74   75   76                                             
CONECT    5    3    6   66   77                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   78                                                  
CONECT    9    8   10   13   79                                             
CONECT   10    9   11   12   80                                             
CONECT   11   10   81   82   83                                             
CONECT   12   10   84                                                       
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15   85   86   87                                             
CONECT   17   15   18   30   88                                             
CONECT   18   17   19   89   90                                             
CONECT   19   18   20   29                                                  
CONECT   20   19   21   91                                                  
CONECT   21   20   22   92                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   93                                                  
CONECT   24   23   25   94                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   95   96   97                                             
CONECT   28   25   29   98                                                  
CONECT   29   28   19   22                                                  
CONECT   30   17   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35   99                                             
CONECT   34   33  100  101  102                                             
CONECT   35   33   36   46  103                                             
CONECT   36   35   37  104                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43  105                                             
CONECT   40   39   41  106                                                  
CONECT   41   40   42  107                                                  
CONECT   42   41                                                            
CONECT   43   39   44   45  108                                             
CONECT   44   43  109  110  111                                             
CONECT   45   43  112  113  114                                             
CONECT   46   35   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49  115                                                  
CONECT   49   48   50   59  116                                             
CONECT   50   49   51  117  118                                             
CONECT   51   50   52   58                                                  
CONECT   52   51   53  119                                                  
CONECT   53   52   54  120                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55  121  122  123                                             
CONECT   57   54   58  124                                                  
CONECT   58   57   51  125                                                  
CONECT   59   49   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62  126                                                  
CONECT   62   61   63   64  127                                             
CONECT   63   62  128  129  130                                             
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67    5                                                  
CONECT   67   66  131  132  133                                             
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    2                                                            
CONECT   73    3                                                            
CONECT   74    4                                                            
CONECT   75    4                                                            
CONECT   76    4                                                            
CONECT   77    5                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   16                                                            
CONECT   86   16                                                            
CONECT   87   16                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   18                                                            
CONECT   91   20                                                            
CONECT   92   21                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   28                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   45                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   56                                                            
CONECT  122   56                                                            
CONECT  123   56                                                            
CONECT  124   57                                                            
CONECT  125   58                                                            
CONECT  126   61                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
CONECT  129   63                                                            
CONECT  130   63                                                            
CONECT  131   67                                                            
CONECT  132   67                                                            
CONECT  133   67                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  272    0
END
Download

3D PDB for NP0019982 (Cycloheptamycin B)

Download
SMILES for NP0019982 (Cycloheptamycin B)
[H]O[C@@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C12)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
Download
INCHI for NP0019982 (Cycloheptamycin B)
InChI=1S/C47H66N8O12/c1-12-25(4)40-44(61)52-38(27(6)57)46(63)54(8)36(20-30-22-48-34-18-17-32(66-11)21-33(30)34)47(64)67-28(7)39(53-42(59)37(24(2)3)49-23-56)43(60)51-35(19-29-13-15-31(65-10)16-14-29)41(58)50-26(5)45(62)55(40)9/h13-18,21-28,35-40,48,57H,12,19-20H2,1-11H3,(H,49,56)(H,50,58)(H,51,60)(H,52,61)(H,53,59)/t25-,26+,27-,28+,35+,36-,37-,38-,39-,40+/m0/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-N-[(3S,6S,9R,12R,15R,18S,19R)-9-[(2S)-Butan-2-yl]-8,14,17-trihydroxy-6-[(1S)-1-hydroxyethyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,11-trioxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-7,13,16-trien-18-yl]-2-[(hydroxymethylidene)amino]-3-methylbutanimidateGenerator
Chemical FormulaC47H66N8O12
Average Mass935.0890 Da
Monoisotopic Mass934.48002 Da
IUPAC Name(2S)-N-[(3S,6S,9R,12R,15R,18S,19R)-9-[(2S)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-formamido-3-methylbutanamide
Traditional Name(2S)-N-[(3S,6S,9R,12R,15R,18S,19R)-9-[(2S)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-2-formamido-3-methylbutanamide
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H]1N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC2=CC=C(OC)C=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC=O)C(C)C)[C@@H](C)OC(=O)[C@H](CC2=CNC3=C2C=C(OC)C=C3)N(C)C(=O)[C@@H](NC1=O)[C@H](C)O
InChI Identifier
InChI=1S/C47H66N8O12/c1-12-25(4)40-44(61)52-38(27(6)57)46(63)54(8)36(20-30-22-48-34-18-17-32(66-11)21-33(30)34)47(64)67-28(7)39(53-42(59)37(24(2)3)49-23-56)43(60)51-35(19-29-13-15-31(65-10)16-14-29)41(58)50-26(5)45(62)55(40)9/h13-18,21-28,35-40,48,57H,12,19-20H2,1-11H3,(H,49,56)(H,50,58)(H,51,60)(H,52,61)(H,53,59)/t25-,26+,27-,28+,35+,36-,37-,38-,39-,40+/m0/s1
InChI KeyKPMXCUTYVDCFKQ-RUZCHCODSA-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
StreptomycesNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP2.65ALOGPS
logP1.14ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.38ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area266.9 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity243.3 m³·mol⁻¹ChemAxon
Polarizability97.81 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA025802  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146682278  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Qian Z, Antosch J, Wiese J, Imhoff JF, Fiedler HP, Pothig A, Gulder TAM: Structures and biological activities of cycloheptamycins A and B. Org Biomol Chem. 2019 Jul 21;17(27):6595-6600. doi: 10.1039/c9ob01261c. Epub 2019 Jun 27. [PubMed:31246217  ]