Np mrd loader

Showing NP-Card for Xentrivalpeptide K (NP0011140)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-01-05 20:56:08 UTC
Updated at2021-07-15 17:08:04 UTC
NP-MRD IDNP0011140
Secondary Accession NumbersNone
Natural Product Identification
Common NameXentrivalpeptide K
Provided ByNPAtlasNPAtlas Logo
Description Xentrivalpeptide K is found in Xenorhabdus. Based on a literature review very few articles have been published on Xentrivalpeptide K.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011140 (Xentrivalpeptide K)


  Mrv1652307012121373D          

125126  0  0  0  0            999 V2000
    8.7213    1.9885   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    1.1027   -1.1947 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8835   -0.1454   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7653   -0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2633    0.0583   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648   -0.2200   -1.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -0.2944    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -0.9868   -0.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8663   -0.0929   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    1.1462   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.5989    0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3058    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1487    0.5395    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.1604    2.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    1.4839    2.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    2.7277    1.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1705    3.5426    1.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0788    4.8343    0.7737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1131    5.8402    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    4.6272   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    3.4476    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    4.0503    3.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    3.4453    2.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591    4.5069    2.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7805    3.7942    2.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4068    2.3509    2.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1711    2.3354    1.4300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4458    2.5339   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    3.7016   -0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    1.5860   -0.8992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    0.7442   -0.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3857    1.5982   -0.6295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6213    0.7913   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618    2.3428   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -0.2477   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -0.0916   -2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -1.2891   -2.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -2.3430   -1.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8217   -3.4989   -1.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2159   -3.0574   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -4.7548   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.6677   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -2.2103   -2.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -3.4220   -0.8686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -3.4696    0.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6948   -4.8128    0.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6296   -4.9881    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -5.9852    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.4651    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -2.5204    2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -1.7035    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -0.3845   -0.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4409   -0.2849   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   -2.3077    0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6771   -2.2273    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -3.1347    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    1.4194   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3601    2.8471   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    2.3763   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2951    1.6567   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -1.0480   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9818   -0.3080   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7506   -0.0787   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    0.0291    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555    1.6355    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.0564    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -1.1686   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -1.6251    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    1.2222   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    1.2990    3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    2.4321    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    3.8363    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    3.0078    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    5.3081    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    6.7518    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    5.5921    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    6.2394    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    3.8083   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    4.4937   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    5.5443   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    5.1768    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    5.0847    3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852    4.0690    3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    4.0804    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    1.6388    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    2.0719    3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.3688    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    1.4462   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    0.1290    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421    2.3766    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085   -0.1953    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1732    0.6239   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3805    1.3575    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    3.4108   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    2.3654   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237    1.9284   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -1.3256   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -2.0132   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618   -3.7287   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -3.8872   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -2.7157   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213   -2.2306   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -4.5492    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379   -5.3448   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -5.4210   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -4.0623   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -3.3277    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -4.8320    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -4.0256    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -5.4877   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -5.6685    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -6.8896    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -6.0300    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -6.1612   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.1593   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.0044   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.2990   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    0.4478   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174   -2.8826    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -3.0411    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -1.2617    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -2.4651    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -2.9152   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -4.2055    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -2.8051    1.0483 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  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  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 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
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 52 12  1  0  0  0  0
 27 23  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  1  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  7 66  1  0  0  0  0
  8 67  1  6  0  0  0
 11 68  1  0  0  0  0
 12 69  1  6  0  0  0
 15 70  1  0  0  0  0
 16 71  1  6  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 18 74  1  6  0  0  0
 19 75  1  0  0  0  0
 19 76  1  0  0  0  0
 19 77  1  0  0  0  0
 20 78  1  0  0  0  0
 20 79  1  0  0  0  0
 20 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 83  1  0  0  0  0
 25 84  1  0  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 27 87  1  6  0  0  0
 30 88  1  0  0  0  0
 31 89  1  1  0  0  0
 32 90  1  1  0  0  0
 33 91  1  0  0  0  0
 33 92  1  0  0  0  0
 33 93  1  0  0  0  0
 34 94  1  0  0  0  0
 34 95  1  0  0  0  0
 34 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  1  0  0  0
 39 99  1  6  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 41105  1  0  0  0  0
 44106  1  0  0  0  0
 45107  1  1  0  0  0
 46108  1  1  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 48112  1  0  0  0  0
 48113  1  0  0  0  0
 48114  1  0  0  0  0
 52115  1  6  0  0  0
 53116  1  0  0  0  0
 53117  1  0  0  0  0
 53118  1  0  0  0  0
 54119  1  6  0  0  0
 55120  1  0  0  0  0
 55121  1  0  0  0  0
 55122  1  0  0  0  0
 56123  1  0  0  0  0
 56124  1  0  0  0  0
 56125  1  0  0  0  0
M  END
Download

3D MOL for NP0011140 (Xentrivalpeptide K)

     RDKit          3D

125126  0  0  0  0  0  0  0  0999 V2000
    8.7213    1.9885   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    1.1027   -1.1947 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8835   -0.1454   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7653   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633    0.0583   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648   -0.2200   -1.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -0.2944    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -0.9868   -0.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8663   -0.0929   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    1.1462   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.5989    0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3058    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1487    0.5395    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.1604    2.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    1.4839    2.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    2.7277    1.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1705    3.5426    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    4.8343    0.7737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1131    5.8402    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    4.6272   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    3.4476    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    4.0503    3.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    3.4453    2.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591    4.5069    2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    3.7942    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    2.3509    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    2.3354    1.4300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4458    2.5339   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    3.7016   -0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    1.5860   -0.8992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    0.7442   -0.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3857    1.5982   -0.6295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6213    0.7913   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618    2.3428   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -0.2477   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -0.0916   -2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -1.2891   -2.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -2.3430   -1.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8217   -3.4989   -1.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2159   -3.0574   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -4.7548   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.6677   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -2.2103   -2.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -3.4220   -0.8686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -3.4696    0.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6948   -4.8128    0.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6296   -4.9881    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -5.9852    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.4651    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -2.5204    2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -1.7035    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -0.3845   -0.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4409   -0.2849   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   -2.3077    0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6771   -2.2273    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -3.1347    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    1.4194   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3601    2.8471   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    2.3763   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2951    1.6567   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -1.0480   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9818   -0.3080   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7506   -0.0787   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    0.0291    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555    1.6355    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.0564    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -1.1686   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -1.6251    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    1.2222   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    1.2990    3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    2.4321    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    3.8363    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    3.0078    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    5.3081    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    6.7518    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    5.5921    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    6.2394    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    3.8083   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    4.4937   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    5.5443   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    5.1768    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    5.0847    3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852    4.0690    3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    4.0804    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    1.6388    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    2.0719    3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.3688    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    1.4462   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    0.1290    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421    2.3766    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085   -0.1953    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1732    0.6239   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3805    1.3575    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    3.4108   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    2.3654   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237    1.9284   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -1.3256   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -2.0132   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618   -3.7287   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -3.8872   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -2.7157   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213   -2.2306   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -4.5492    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379   -5.3448   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -5.4210   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -4.0623   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -3.3277    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -4.8320    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -4.0256    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -5.4877   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -5.6685    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -6.8896    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -6.0300    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -6.1612   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.1593   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.0044   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.2990   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    0.4478   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174   -2.8826    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -3.0411    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -1.2617    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -2.4651    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -2.9152   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -4.2055    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -2.8051    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 38 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 45 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
  8 54  1  0
 54 55  1  0
 54 56  1  0
 52 12  1  0
 27 23  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  1
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  7 66  1  0
  8 67  1  6
 11 68  1  0
 12 69  1  6
 15 70  1  0
 16 71  1  6
 17 72  1  0
 17 73  1  0
 18 74  1  6
 19 75  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  6
 30 88  1  0
 31 89  1  1
 32 90  1  1
 33 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 34 96  1  0
 37 97  1  0
 38 98  1  1
 39 99  1  6
 40100  1  0
 40101  1  0
 40102  1  0
 41103  1  0
 41104  1  0
 41105  1  0
 44106  1  0
 45107  1  1
 46108  1  1
 47109  1  0
 47110  1  0
 47111  1  0
 48112  1  0
 48113  1  0
 48114  1  0
 52115  1  6
 53116  1  0
 53117  1  0
 53118  1  0
 54119  1  6
 55120  1  0
 55121  1  0
 55122  1  0
 56123  1  0
 56124  1  0
 56125  1  0
M  END
Download

3D SDF for NP0011140 (Xentrivalpeptide K)


  Mrv1652307012121373D          

125126  0  0  0  0            999 V2000
    8.7213    1.9885   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    1.1027   -1.1947 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8835   -0.1454   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7653   -0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2633    0.0583   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648   -0.2200   -1.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -0.2944    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -0.9868   -0.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8663   -0.0929   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    1.1462   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.5989    0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3058    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1487    0.5395    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.1604    2.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    1.4839    2.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    2.7277    1.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1705    3.5426    1.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0788    4.8343    0.7737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1131    5.8402    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    4.6272   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    3.4476    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    4.0503    3.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    3.4453    2.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591    4.5069    2.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7805    3.7942    2.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4068    2.3509    2.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1711    2.3354    1.4300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4458    2.5339   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    3.7016   -0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    1.5860   -0.8992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    0.7442   -0.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3857    1.5982   -0.6295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6213    0.7913   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618    2.3428   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -0.2477   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -0.0916   -2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -1.2891   -2.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -2.3430   -1.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8217   -3.4989   -1.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2159   -3.0574   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -4.7548   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.6677   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -2.2103   -2.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -3.4220   -0.8686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -3.4696    0.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6948   -4.8128    0.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6296   -4.9881    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -5.9852    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.4651    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -2.5204    2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -1.7035    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -0.3845   -0.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4409   -0.2849   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   -2.3077    0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6771   -2.2273    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -3.1347    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    1.4194   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3601    2.8471   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    2.3763   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2951    1.6567   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -1.0480   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9818   -0.3080   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7506   -0.0787   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    0.0291    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555    1.6355    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.0564    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -1.1686   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -1.6251    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    1.2222   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    1.2990    3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    2.4321    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    3.8363    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    3.0078    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    5.3081    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    6.7518    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    5.5921    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    6.2394    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    3.8083   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    4.4937   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    5.5443   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    5.1768    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    5.0847    3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852    4.0690    3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    4.0804    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    1.6388    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    2.0719    3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.3688    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    1.4462   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    0.1290    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421    2.3766    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085   -0.1953    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1732    0.6239   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3805    1.3575    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    3.4108   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    2.3654   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237    1.9284   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -1.3256   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -2.0132   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618   -3.7287   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -3.8872   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -2.7157   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213   -2.2306   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -4.5492    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379   -5.3448   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -5.4210   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -4.0623   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -3.3277    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -4.8320    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -4.0256    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -5.4877   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -5.6685    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -6.8896    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -6.0300    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -6.1612   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.1593   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.0044   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.2990   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    0.4478   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174   -2.8826    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -3.0411    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -1.2617    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -2.4651    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -2.9152   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -4.2055    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -2.8051    1.0483 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  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  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 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
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 52 12  1  0  0  0  0
 27 23  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  1  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  7 66  1  0  0  0  0
  8 67  1  6  0  0  0
 11 68  1  0  0  0  0
 12 69  1  6  0  0  0
 15 70  1  0  0  0  0
 16 71  1  6  0  0  0
 17 72  1  0  0  0  0
 17 73  1  0  0  0  0
 18 74  1  6  0  0  0
 19 75  1  0  0  0  0
 19 76  1  0  0  0  0
 19 77  1  0  0  0  0
 20 78  1  0  0  0  0
 20 79  1  0  0  0  0
 20 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 83  1  0  0  0  0
 25 84  1  0  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 27 87  1  6  0  0  0
 30 88  1  0  0  0  0
 31 89  1  1  0  0  0
 32 90  1  1  0  0  0
 33 91  1  0  0  0  0
 33 92  1  0  0  0  0
 33 93  1  0  0  0  0
 34 94  1  0  0  0  0
 34 95  1  0  0  0  0
 34 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 98  1  1  0  0  0
 39 99  1  6  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 41105  1  0  0  0  0
 44106  1  0  0  0  0
 45107  1  1  0  0  0
 46108  1  1  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 48112  1  0  0  0  0
 48113  1  0  0  0  0
 48114  1  0  0  0  0
 52115  1  6  0  0  0
 53116  1  0  0  0  0
 53117  1  0  0  0  0
 53118  1  0  0  0  0
 54119  1  6  0  0  0
 55120  1  0  0  0  0
 55121  1  0  0  0  0
 55122  1  0  0  0  0
 56123  1  0  0  0  0
 56124  1  0  0  0  0
 56125  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H69N7O9/c1-19(2)17-26-39(54)47-16-14-15-27(47)34(49)43-30(22(7)8)36(51)44-31(23(9)10)37(52)45-32(24(11)12)40(55)56-25(13)33(38(53)41-26)46-35(50)29(21(5)6)42-28(48)18-20(3)4/h19-27,29-33H,14-18H2,1-13H3,(H,41,53)(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t25-,26-,27+,29+,30+,31+,32+,33+/m1/s1

> <INCHI_KEY>
DXXIHWNZUSUGGO-YIAFOGTESA-N

> <FORMULA>
C40H69N7O9

> <MOLECULAR_WEIGHT>
792.032

> <EXACT_MASS>
791.51567683

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
86.63271882558179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-12-methyl-16-(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-3,6,9-tris(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(3-methylbutanamido)butanamide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.564037714666668

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.90396261140581

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.483342283677658

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1556928725536575

> <JCHEM_POLAR_SURFACE_AREA>
221.20999999999998

> <JCHEM_REFRACTIVITY>
207.31740000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-3,6,9-triisopropyl-12-methyl-16-(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-tetradecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(3-methylbutanamido)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011140 (Xentrivalpeptide K)

     RDKit          3D

125126  0  0  0  0  0  0  0  0999 V2000
    8.7213    1.9885   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    1.1027   -1.1947 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8835   -0.1454   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7653   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633    0.0583   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648   -0.2200   -1.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -0.2944    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -0.9868   -0.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8663   -0.0929   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    1.1462   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.5989    0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3058    0.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1487    0.5395    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.1604    2.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    1.4839    2.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    2.7277    1.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1705    3.5426    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    4.8343    0.7737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1131    5.8402    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    4.6272   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    3.4476    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    4.0503    3.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    3.4453    2.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591    4.5069    2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    3.7942    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    2.3509    2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    2.3354    1.4300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4458    2.5339   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    3.7016   -0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    1.5860   -0.8992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    0.7442   -0.6961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3857    1.5982   -0.6295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6213    0.7913   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618    2.3428   -1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -0.2477   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -0.0916   -2.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -1.2891   -2.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -2.3430   -1.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8217   -3.4989   -1.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2159   -3.0574   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -4.7548   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.6677   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -2.2103   -2.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -3.4220   -0.8686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -3.4696    0.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6948   -4.8128    0.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6296   -4.9881    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -5.9852    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.4651    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -2.5204    2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -1.7035    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -0.3845   -0.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4409   -0.2849   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   -2.3077    0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6771   -2.2273    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -3.1347    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    1.4194   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3601    2.8471   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    2.3763   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2951    1.6567   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -1.0480   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9818   -0.3080   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7506   -0.0787   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    0.0291    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555    1.6355    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.0564    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -1.1686   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -1.6251    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    1.2222   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    1.2990    3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    2.4321    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    3.8363    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    3.0078    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    5.3081    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    6.7518    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    5.5921    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    6.2394    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    3.8083   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    4.4937   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    5.5443   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    5.1768    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    5.0847    3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852    4.0690    3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    4.0804    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    1.6388    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    2.0719    3.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.3688    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    1.4462   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093    0.1290    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421    2.3766    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4085   -0.1953    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1732    0.6239   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3805    1.3575    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    3.4108   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    2.3654   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4237    1.9284   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -1.3256   -3.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -2.0132   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618   -3.7287   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -3.8872   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -2.7157   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213   -2.2306   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -4.5492    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379   -5.3448   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -5.4210   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -4.0623   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -3.3277    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -4.8320    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -4.0256    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -5.4877   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -5.6685    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -6.8896    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -6.0300    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -6.1612   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.1593   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.0044   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.2990   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    0.4478   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174   -2.8826    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -3.0411    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -1.2617    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -2.4651    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -2.9152   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -4.2055    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -2.8051    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 38 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 45 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
  8 54  1  0
 54 55  1  0
 54 56  1  0
 52 12  1  0
 27 23  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  1
  3 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  7 66  1  0
  8 67  1  6
 11 68  1  0
 12 69  1  6
 15 70  1  0
 16 71  1  6
 17 72  1  0
 17 73  1  0
 18 74  1  6
 19 75  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  6
 30 88  1  0
 31 89  1  1
 32 90  1  1
 33 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 34 96  1  0
 37 97  1  0
 38 98  1  1
 39 99  1  6
 40100  1  0
 40101  1  0
 40102  1  0
 41103  1  0
 41104  1  0
 41105  1  0
 44106  1  0
 45107  1  1
 46108  1  1
 47109  1  0
 47110  1  0
 47111  1  0
 48112  1  0
 48113  1  0
 48114  1  0
 52115  1  6
 53116  1  0
 53117  1  0
 53118  1  0
 54119  1  6
 55120  1  0
 55121  1  0
 55122  1  0
 56123  1  0
 56124  1  0
 56125  1  0
M  END
Download

PDB for NP0011140 (Xentrivalpeptide K)

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       8.721   1.988  -2.187  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.422   1.103  -1.195  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.883  -0.145  -1.917  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.461   0.765  -0.074  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.263   0.058  -0.567  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.165  -0.220  -1.773  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.242  -0.294   0.339  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.064  -0.987  -0.129  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.866  -0.093  -0.029  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.032   1.146  -0.164  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.589  -0.599   0.209  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.429   0.306   0.295  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.149   0.540   1.749  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.765  -0.160   2.633  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.247   1.484   2.263  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.090   2.728   1.545  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.171   3.543   1.499  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.079   4.834   0.774  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.113   5.840   1.294  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.837   4.627  -0.717  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.108   3.448   2.390  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.685   4.050   3.439  0.00  0.00           O+0
HETATM   23  N   UNK     0      -2.462   3.445   2.027  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.459   4.507   2.176  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.781   3.794   2.331  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.407   2.351   2.307  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.171   2.335   1.430  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.446   2.534  -0.006  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.190   3.702  -0.472  0.00  0.00           O+0
HETATM   30  N   UNK     0      -3.949   1.586  -0.899  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.113   0.744  -0.696  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.386   1.598  -0.630  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.621   0.791  -0.415  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.562   2.343  -1.963  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.249  -0.248  -1.810  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.289  -0.092  -2.549  0.00  0.00           O+0
HETATM   37  N   UNK     0      -4.367  -1.289  -2.101  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.882  -2.343  -1.240  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.822  -3.499  -1.475  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.216  -3.057  -1.099  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.491  -4.755  -0.770  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.482  -2.668  -1.606  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.050  -2.210  -2.726  0.00  0.00           O+0
HETATM   44  N   UNK     0      -1.568  -3.422  -0.869  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.339  -3.470   0.533  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.695  -4.813   0.926  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.630  -4.988   0.218  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.554  -5.985   0.599  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.302  -2.465   1.005  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.156  -2.520   2.260  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.284  -1.704   0.086  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.234  -0.385  -0.325  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.441  -0.285  -1.835  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.857  -2.308   0.565  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.677  -2.227   2.039  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.127  -3.135   0.309  0.00  0.00           C+0
HETATM   57  H   UNK     0       8.385   1.419  -3.088  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.360   2.847  -2.493  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.797   2.376  -1.721  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.295   1.657  -0.816  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.372  -1.048  -1.488  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.982  -0.308  -1.743  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.751  -0.079  -3.014  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.000   0.029   0.590  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.255   1.636   0.548  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.336  -0.056   1.343  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.176  -1.169  -1.226  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.426  -1.625   0.333  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.745   1.222  -0.204  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.209   1.299   3.197  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.470   2.432   0.569  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.347   3.836   2.596  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.078   3.008   1.223  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.096   5.308   0.830  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.233   6.752   0.621  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.950   5.592   1.200  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.416   6.239   2.292  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.485   3.808  -1.070  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.235   4.494  -0.963  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.181   5.544  -1.227  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.400   5.177   1.307  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.285   5.085   3.110  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.285   4.069   3.285  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.399   4.080   1.465  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.175   1.639   2.053  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.038   2.072   3.323  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.668   1.369   1.647  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.447   1.446  -1.837  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.009   0.129   0.217  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.342   2.377   0.131  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.409  -0.195   0.008  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.173   0.624  -1.385  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.380   1.357   0.204  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.837   3.411  -1.793  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.618   2.365  -2.535  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.424   1.928  -2.539  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.995  -1.326  -3.100  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.884  -2.013  -0.185  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.862  -3.729  -2.577  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.806  -3.887  -0.655  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.802  -2.716  -1.997  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.221  -2.231  -0.371  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.170  -4.549   0.294  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.438  -5.345  -0.659  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.798  -5.421  -1.307  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.945  -4.062  -1.462  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.209  -3.328   1.169  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.491  -4.832   2.014  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.206  -4.026   0.148  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.522  -5.488  -0.777  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.245  -5.668   0.841  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.979  -6.890   0.961  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.505  -6.030   1.169  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.681  -6.161  -0.493  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.710   0.159  -0.114  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.500  -0.004  -2.338  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.699  -1.299  -2.196  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.242   0.448  -2.066  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.017  -2.883   0.117  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.954  -3.041   2.346  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.273  -1.262   2.406  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.624  -2.465   2.560  0.00  0.00           H+0
HETATM  123  H   UNK     0       6.520  -2.915  -0.700  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.963  -4.205   0.469  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.915  -2.805   1.048  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3    4   60                                             
CONECT    3    2   61   62   63                                             
CONECT    4    2    5   64   65                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   66                                                  
CONECT    8    7    9   54   67                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   68                                                  
CONECT   12   11   13   52   69                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   70                                                  
CONECT   16   15   17   21   71                                             
CONECT   17   16   18   72   73                                             
CONECT   18   17   19   20   74                                             
CONECT   19   18   75   76   77                                             
CONECT   20   18   78   79   80                                             
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   81   82                                             
CONECT   25   24   26   83   84                                             
CONECT   26   25   27   85   86                                             
CONECT   27   26   28   23   87                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   88                                                  
CONECT   31   30   32   35   89                                             
CONECT   32   31   33   34   90                                             
CONECT   33   32   91   92   93                                             
CONECT   34   32   94   95   96                                             
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   97                                                  
CONECT   38   37   39   42   98                                             
CONECT   39   38   40   41   99                                             
CONECT   40   39  100  101  102                                             
CONECT   41   39  103  104  105                                             
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  106                                                  
CONECT   45   44   46   49  107                                             
CONECT   46   45   47   48  108                                             
CONECT   47   46  109  110  111                                             
CONECT   48   46  112  113  114                                             
CONECT   49   45   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   12  115                                             
CONECT   53   52  116  117  118                                             
CONECT   54    8   55   56  119                                             
CONECT   55   54  120  121  122                                             
CONECT   56   54  123  124  125                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  252    0
END
Download

3D PDB for NP0011140 (Xentrivalpeptide K)

Download
SMILES for NP0011140 (Xentrivalpeptide K)
[H]N(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
Download
INCHI for NP0011140 (Xentrivalpeptide K)
InChI=1S/C40H69N7O9/c1-19(2)17-26-39(54)47-16-14-15-27(47)34(49)43-30(22(7)8)36(51)44-31(23(9)10)37(52)45-32(24(11)12)40(55)56-25(13)33(38(53)41-26)46-35(50)29(21(5)6)42-28(48)18-20(3)4/h19-27,29-33H,14-18H2,1-13H3,(H,41,53)(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t25-,26-,27+,29+,30+,31+,32+,33+/m1/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-N-[(3S,6S,9S,12R,13S,16R,21AS)-1,4,7,14-tetrahydroxy-12-methyl-16-(2-methylpropyl)-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21ah-pyrrolo[2,1-L]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-2-[(1-hydroxy-3-methylbutylidene)amino]-3-methylbutanimidateGenerator
Chemical FormulaC40H69N7O9
Average Mass792.0320 Da
Monoisotopic Mass791.51568 Da
IUPAC Name(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-12-methyl-16-(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-3,6,9-tris(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(3-methylbutanamido)butanamide
Traditional Name(2S)-N-[(3S,6S,9S,12R,13S,16R,21aS)-3,6,9-triisopropyl-12-methyl-16-(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-tetradecahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-3-methyl-2-(3-methylbutanamido)butanamide
CAS Registry NumberNot Available
SMILES
CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(C)C)C(C)C)C(C)C
InChI Identifier
InChI=1S/C40H69N7O9/c1-19(2)17-26-39(54)47-16-14-15-27(47)34(49)43-30(22(7)8)36(51)44-31(23(9)10)37(52)45-32(24(11)12)40(55)56-25(13)33(38(53)41-26)46-35(50)29(21(5)6)42-28(48)18-20(3)4/h19-27,29-33H,14-18H2,1-13H3,(H,41,53)(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t25-,26-,27+,29+,30+,31+,32+,33+/m1/s1
InChI KeyDXXIHWNZUSUGGO-YIAFOGTESA-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
XenorhabdusNPAtlas
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
logP2.59ALOGPS
logP2.56ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.48ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area221.21 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity207.32 m³·mol⁻¹ChemAxon
Polarizability86.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA003623  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440086  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71619936  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References