NP-MRD: Showing NP-Card for Guadinomine A (NP0007785)

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Record Information

Version

1.0

Created at

2020-12-09 04:34:17 UTC

Updated at

2021-07-15 16:58:32 UTC

NP-MRD ID

NP0007785

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Guadinomine A

Provided By

NPAtlas

Description

(2S)-2-{[(2S)-2-({2,3-diamino-1,6,7,8-tetrahydroxy-8-[1-(C-hydroxycarbonimidoyl)-2-iminoimidazolidin-4-yl]octylidene}amino)-1-hydroxypropylidene]amino}-3-methylbutanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Guadinomine A is found in Streptomyces sp. K01-0509. It was first documented in 2008 (PMID: 18503202). Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-({2,3-diamino-1,6,7,8-tetrahydroxy-8-[1-(C-hydroxycarbonimidoyl)-2-iminoimidazolidin-4-yl]octylidene}amino)-1-hydroxypropylidene]amino}-3-methylbutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106043D          

 74 74  0  0  0  0            999 V2000
   -8.8643    0.7805   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715    0.0734    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2479   -0.7964    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1115   -0.7702   -0.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1727    0.1834   -0.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    0.2361   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -0.5485    0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.3009   -0.9750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1853    1.1632   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163    1.1102   -0.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    1.5587    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    2.1685    1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    1.3656    1.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4107    1.0380    2.4245 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0537    0.4531    0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5112   -0.8592    0.0430 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.5720    0.4591    0.3198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1524   -0.4702   -0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6801   -0.4316   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1198    0.8601   -0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -1.1643    0.7059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3050   -2.4515    0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -1.6397    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5182   -2.6190    1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.5592    1.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7677    0.4137    0.0978 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2314    0.4589    0.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0216    1.5133   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    2.6157   -0.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2650    1.4440   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493   -0.7020    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0384   -1.1842    0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -1.2781    1.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6485   -1.6950   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   -1.5789   -2.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5560   -2.7110   -0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9768    0.7728   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659    0.2071   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4184    1.7674   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7780    0.8069    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256   -0.7804    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3890   -0.4003    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8436   -1.8186    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -1.2922    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506    0.8195   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927    2.2868   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395    0.1170   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.3504   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    1.9010   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    0.5536   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    2.3810    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    1.7962    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.1233    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    0.8713   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -1.3660   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -1.4538    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.1514    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    1.4789    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.5014   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.1230   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -0.9902   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    1.4213   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -0.7020    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -2.8378    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -2.1427   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -3.5014    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -0.0824    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    0.0615   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    1.4394    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    2.5413   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153    3.6203   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040   -1.7794    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618   -0.8936    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5439   -2.5407   -0.9152 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  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  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  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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  1  0  0  0  0
 28 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  4 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 25  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  1  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  1  0  0  0
  5 45  1  0  0  0  0
  8 46  1  1  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 13 51  1  1  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  6  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  6  0  0  0
 20 62  1  0  0  0  0
 21 63  1  1  0  0  0
 22 64  1  0  0  0  0
 23 65  1  6  0  0  0
 24 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END

     RDKit          3D

 74 74  0  0  0  0  0  0  0  0999 V2000
   -8.8643    0.7805   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715    0.0734    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2479   -0.7964    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1115   -0.7702   -0.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1727    0.1834   -0.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    0.2361   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -0.5485    0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.3009   -0.9750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1853    1.1632   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163    1.1102   -0.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    1.5587    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    2.1685    1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    1.3656    1.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4107    1.0380    2.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    0.4531    0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5112   -0.8592    0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    0.4591    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -0.4702   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -0.4316   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1198    0.8601   -0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -1.1643    0.7059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3050   -2.4515    0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -1.6397    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5182   -2.6190    1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.5592    1.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7677    0.4137    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314    0.4589    0.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0216    1.5133   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    2.6157   -0.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2650    1.4440   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493   -0.7020    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0384   -1.1842    0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -1.2781    1.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6485   -1.6950   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   -1.5789   -2.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5560   -2.7110   -0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9768    0.7728   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659    0.2071   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4184    1.7674   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7780    0.8069    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256   -0.7804    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3890   -0.4003    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8436   -1.8186    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -1.2922    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506    0.8195   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927    2.2868   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395    0.1170   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.3504   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    1.9010   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    0.5536   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    2.3810    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    1.7962    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.1233    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3722   -1.3660   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -1.4538    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9717    1.4789    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.5014   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.1230   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -0.9902   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    1.4213   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -0.7020    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -2.8378    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -2.1427   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -3.5014    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -0.0824    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    0.0615   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    1.4394    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    2.5413   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153    3.6203   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040   -1.7794    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618   -0.8936    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5439   -2.5407   -0.9152 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  1  0
 31 33  2  0
  4 34  1  0
 34 35  2  0
 34 36  1  0
 33 25  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  1
  5 45  1  0
  8 46  1  1
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 13 51  1  1
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 20 62  1  0
 21 63  1  1
 22 64  1  0
 23 65  1  6
 24 66  1  0
 25 67  1  1
 26 68  1  0
 26 69  1  0
 29 70  1  0
 29 71  1  0
 32 72  1  0
 32 73  1  0
 36 74  1  0
M  END


  Mrv1652306242106043D          

 74 74  0  0  0  0            999 V2000
   -8.8643    0.7805   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715    0.0734    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2479   -0.7964    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1115   -0.7702   -0.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1727    0.1834   -0.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    0.2361   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -0.5485    0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.3009   -0.9750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1853    1.1632   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163    1.1102   -0.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    1.5587    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    2.1685    1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    1.3656    1.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4107    1.0380    2.4245 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0537    0.4531    0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5112   -0.8592    0.0430 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.5720    0.4591    0.3198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1524   -0.4702   -0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6801   -0.4316   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1198    0.8601   -0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -1.1643    0.7059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3050   -2.4515    0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -1.6397    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5182   -2.6190    1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.5592    1.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7677    0.4137    0.0978 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2314    0.4589    0.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0216    1.5133   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    2.6157   -0.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2650    1.4440   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493   -0.7020    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0384   -1.1842    0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -1.2781    1.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6485   -1.6950   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   -1.5789   -2.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5560   -2.7110   -0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9768    0.7728   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659    0.2071   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4184    1.7674   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7780    0.8069    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256   -0.7804    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3890   -0.4003    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8436   -1.8186    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -1.2922    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506    0.8195   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927    2.2868   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395    0.1170   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.3504   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    1.9010   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    0.5536   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    2.3810    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    1.7962    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.1233    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    0.8713   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -1.3660   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -1.4538    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.1514    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    1.4789    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.5014   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.1230   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -0.9902   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    1.4213   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -0.7020    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -2.8378    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -2.1427   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -3.5014    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -0.0824    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    0.0615   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    1.4394    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    2.5413   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153    3.6203   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040   -1.7794    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618   -0.8936    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5439   -2.5407   -0.9152 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  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  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  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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  1  0  0  0  0
 28 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  4 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 25  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  1  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  1  0  0  0
  5 45  1  0  0  0  0
  8 46  1  1  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 13 51  1  1  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  6  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  6  0  0  0
 20 62  1  0  0  0  0
 21 63  1  1  0  0  0
 22 64  1  0  0  0  0
 23 65  1  6  0  0  0
 24 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007785

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H38N8O8/c1-7(2)13(18(34)35)27-16(32)8(3)25-17(33)12(22)9(21)4-5-11(29)15(31)14(30)10-6-28(20(24)36)19(23)26-10/h7-15,29-31H,4-6,21-22H2,1-3H3,(H2,23,26)(H2,24,36)(H,25,33)(H,27,32)(H,34,35)/t8-,9+,10-,11+,12-,13-,14+,15+/m0/s1

> <INCHI_KEY>
KTOQSCPKEQMTEY-QIVTVABBSA-N

> <FORMULA>
C20H38N8O8

> <MOLECULAR_WEIGHT>
518.572

> <EXACT_MASS>
518.281260216

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.29065106829563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S,3R,6R,7R,8R)-2,3-diamino-8-[(4S)-2-amino-1-carbamoyl-4,5-dihydro-1H-imidazol-4-yl]-6,7,8-trihydroxyoctanamido]propanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-3.28

> <JCHEM_LOGP>
-7.037611242422272

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.268682496474185

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4325646652836412

> <JCHEM_PKA_STRONGEST_BASIC>
8.341483584661315

> <JCHEM_POLAR_SURFACE_AREA>
292.94

> <JCHEM_REFRACTIVITY>
123.44659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S,3R,6R,7R,8R)-2,3-diamino-8-[(4S)-2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl]-6,7,8-trihydroxyoctanamido]propanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 74  0  0  0  0  0  0  0  0999 V2000
   -8.8643    0.7805   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715    0.0734    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2479   -0.7964    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1115   -0.7702   -0.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1727    0.1834   -0.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    0.2361   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -0.5485    0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.3009   -0.9750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1853    1.1632   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163    1.1102   -0.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    1.5587    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    2.1685    1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    1.3656    1.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4107    1.0380    2.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    0.4531    0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5112   -0.8592    0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    0.4591    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -0.4702   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -0.4316   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1198    0.8601   -0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103   -1.1643    0.7059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3050   -2.4515    0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -1.6397    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5182   -2.6190    1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.5592    1.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7677    0.4137    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314    0.4589    0.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0216    1.5133   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    2.6157   -0.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2650    1.4440   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493   -0.7020    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0384   -1.1842    0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -1.2781    1.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6485   -1.6950   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   -1.5789   -2.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5560   -2.7110   -0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9768    0.7728   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659    0.2071   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4184    1.7674   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7780    0.8069    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256   -0.7804    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3890   -0.4003    2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8436   -1.8186    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -1.2922    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506    0.8195   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927    2.2868   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395    0.1170   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.3504   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    1.9010   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    0.5536   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    2.3810    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    1.7962    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562    0.1233    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    0.8713   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -1.3660   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -1.4538    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.1514    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    1.4789    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.5014   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.1230   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -0.9902   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    1.4213   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -0.7020    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -2.8378    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -2.1427   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -3.5014    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -0.0824    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    0.0615   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    1.4394    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    2.5413   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153    3.6203   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040   -1.7794    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618   -0.8936    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5439   -2.5407   -0.9152 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  1  0
  6  7  2  0
  6  8  1  0
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  8 10  1  0
 10 11  1  0
 11 12  2  0
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 13 14  1  0
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 19 21  1  0
 21 22  1  0
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 23 24  1  0
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 26 27  1  0
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 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  1  0
 31 33  2  0
  4 34  1  0
 34 35  2  0
 34 36  1  0
 33 25  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
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  4 44  1  1
  5 45  1  0
  8 46  1  1
  9 47  1  0
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 10 50  1  0
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 29 70  1  0
 29 71  1  0
 32 72  1  0
 32 73  1  0
 36 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.864   0.781  -0.674  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.271   0.073   0.508  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.248  -0.796   1.265  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.112  -0.770  -0.030  0.00  0.00           C+0
HETATM    5  N   UNK     0      -6.173   0.183  -0.635  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.808   0.236  -0.287  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.296  -0.549   0.552  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.969   1.301  -0.975  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.185   1.163  -2.441  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.616   1.110  -0.536  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.049   1.559   0.671  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.774   2.168   1.496  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.623   1.366   1.054  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.411   1.038   2.425  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.054   0.453   0.098  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.511  -0.859   0.043  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.572   0.459   0.320  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.152  -0.470  -0.731  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.680  -0.432  -0.544  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.120   0.860  -0.691  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.010  -1.164   0.706  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.305  -2.451   0.618  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.452  -1.640   0.717  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.518  -2.619   1.801  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.389  -0.559   1.169  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.768   0.414   0.098  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.231   0.459   0.215  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.022   1.513  -0.276  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.417   2.616  -0.915  0.00  0.00           N+0
HETATM   30  O   UNK     0      10.265   1.444  -0.128  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.649  -0.702   0.880  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.038  -1.184   0.957  0.00  0.00           N+0
HETATM   33  N   UNK     0       7.662  -1.278   1.412  0.00  0.00           N+0
HETATM   34  C   UNK     0      -7.649  -1.695  -1.040  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.275  -1.579  -2.231  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.556  -2.711  -0.779  0.00  0.00           O+0
HETATM   37  H   UNK     0      -9.977   0.773  -0.585  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.666   0.207  -1.626  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.418   1.767  -0.790  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.778   0.807   1.212  0.00  0.00           H+0
HETATM   41  H   UNK     0     -10.226  -0.780   0.736  0.00  0.00           H+0
HETATM   42  H   UNK     0      -9.389  -0.400   2.294  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.844  -1.819   1.357  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.670  -1.292   0.828  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.551   0.820  -1.351  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.293   2.287  -0.545  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.439   0.117  -2.724  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.180   1.350  -2.931  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.870   1.901  -2.881  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.998   0.554  -1.199  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.090   2.381   0.934  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.017   1.796   3.010  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.056   0.123   2.602  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.026   0.871  -0.961  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.372  -1.366  -0.864  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.288  -1.454   0.875  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.841   0.151   1.349  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.972   1.479   0.120  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.756  -1.501  -0.653  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.901  -0.123  -1.761  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.114  -0.990  -1.457  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.505   1.421  -1.212  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.656  -0.702   1.611  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.428  -2.838   1.541  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.802  -2.143  -0.158  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.347  -3.501   1.351  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.048  -0.082   2.112  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.601   0.062  -0.937  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.371   1.439   0.306  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.639   2.541  -1.610  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.715   3.620  -0.732  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.404  -1.779   0.194  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.562  -0.894   1.780  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.544  -2.541  -0.915  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4   40                                             
CONECT    3    2   41   42   43                                             
CONECT    4    2    5   34   44                                             
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   46                                             
CONECT    9    8   47   48   49                                             
CONECT   10    8   11   50                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   51                                             
CONECT   14   13   52   53                                                  
CONECT   15   13   16   17   54                                             
CONECT   16   15   55   56                                                  
CONECT   17   15   18   57   58                                             
CONECT   18   17   19   59   60                                             
CONECT   19   18   20   21   61                                             
CONECT   20   19   62                                                       
CONECT   21   19   22   23   63                                             
CONECT   22   21   64                                                       
CONECT   23   21   24   25   65                                             
CONECT   24   23   66                                                       
CONECT   25   23   26   33   67                                             
CONECT   26   25   27   68   69                                             
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   70   71                                                  
CONECT   30   28                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31   72   73                                                  
CONECT   33   31   25                                                       
CONECT   34    4   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   74                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   36                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  148    0
END

RDKit          3D

74 74  0  0  0  0  0  0  0  0999 V2000
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   -8.2715    0.0734    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2479   -0.7964    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1115   -0.7702   -0.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1727    0.1834   -0.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075    0.2361   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -0.5485    0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.3009   -0.9750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1853    1.1632   -2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163    1.1102   -0.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    1.5587    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    2.1685    1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    1.3656    1.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4107    1.0380    2.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    0.4531    0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1524   -0.4702   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -0.4316   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3050   -2.4515    0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -1.6397    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2650    1.4440   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493   -0.7020    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0384   -1.1842    0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5560   -2.7110   -0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0562    0.1233    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    0.8713   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -1.3660   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -1.4538    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.1514    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    1.4789    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.5014   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.1230   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -0.9902   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    1.4213   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -0.7020    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -2.8378    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -2.1427   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -3.5014    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -0.0824    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    0.0615   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    1.4394    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    2.5413   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153    3.6203   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040   -1.7794    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618   -0.8936    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5439   -2.5407   -0.9152 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  1  0
 31 33  2  0
  4 34  1  0
 34 35  2  0
 34 36  1  0
 33 25  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  1
  5 45  1  0
  8 46  1  1
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 13 51  1  1
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 20 62  1  0
 21 63  1  1
 22 64  1  0
 23 65  1  6
 24 66  1  0
 25 67  1  1
 26 68  1  0
 26 69  1  0
 29 70  1  0
 29 71  1  0
 32 72  1  0
 32 73  1  0
 36 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S)-2-({2,3-diamino-1,6,7,8-tetrahydroxy-8-[1-(C-hydroxycarbonimidoyl)-2-iminoimidazolidin-4-yl]octylidene}amino)-1-hydroxypropylidene]amino}-3-methylbutanoate	Generator

Chemical Formula

C₂₀H₃₈N₈O₈

Average Mass

518.5720 Da

Monoisotopic Mass

518.28126 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2S,3R,6R,7R,8R)-2,3-diamino-8-[(4S)-2-amino-1-carbamoyl-4,5-dihydro-1H-imidazol-4-yl]-6,7,8-trihydroxyoctanamido]propanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[(2S)-2-[(2S,3R,6R,7R,8R)-2,3-diamino-8-[(4S)-2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl]-6,7,8-trihydroxyoctanamido]propanamido]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C(N)C(N)CCC(O)C(O)C(O)C1CN(C(N)=O)C(N)=N1)C(O)=O

InChI Identifier

InChI=1S/C20H38N8O8/c1-7(2)13(18(34)35)27-16(32)8(3)25-17(33)12(22)9(21)4-5-11(29)15(31)14(30)10-6-28(20(24)36)19(23)26-10/h7-15,29-31H,4-6,21-22H2,1-3H3,(H2,23,26)(H2,24,36)(H,25,33)(H,27,32)(H,34,35)/t8-,9?,10?,11?,12?,13-,14?,15?/m0/s1

InChI Key

KTOQSCPKEQMTEY-QIVTVABBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. K01-0509	NPAtlas	18503202

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Valine or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Beta amino acid or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Imidazolyl carboxylic acid derivative
Heterocyclic fatty acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
2-imidazoline
Secondary alcohol
Secondary carboxylic acid amide
Urea
Guanidine
Carboxamide group
Amino acid or derivatives
Amino acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Amine
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.3	ALOGPS
logP	-7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	8.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	292.94 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	123.45 m³·mol⁻¹	ChemAxon
Polarizability	53.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018300

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28285292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24864277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iwatsuki M, Uchida R, Yoshijima H, Ui H, Shiomi K, Kim YP, Hirose T, Sunazuka T, Abe A, Tomoda H, Omura S: Guadinomines, Type III secretion system inhibitors, produced by Streptomyces sp. K01-0509. II: physico-chemical properties and structure elucidation. J Antibiot (Tokyo). 2008 Apr;61(4):230-6. doi: 10.1038/ja.2008.33. [PubMed:18503202 ]

Showing NP-Card for Guadinomine A (NP0007785)

MOL for NP0007785 (Guadinomine A)

3D MOL for NP0007785 (Guadinomine A)

3D SDF for NP0007785 (Guadinomine A)

3D-SDF for NP0007785 (Guadinomine A)

PDB for NP0007785 (Guadinomine A)

3D PDB for NP0007785 (Guadinomine A)

SMILES for NP0007785 (Guadinomine A)

INCHI for NP0007785 (Guadinomine A)

Structure for NP0007785 (Guadinomine A)

3D Structure for NP0007785 (Guadinomine A)