NP-MRD: Showing NP-Card for Guadinomine B (NP0007786)

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Record Information

Version

2.0

Created at

2020-12-09 04:34:20 UTC

Updated at

2021-07-15 16:58:33 UTC

NP-MRD ID

NP0007786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Guadinomine B

Provided By

NPAtlas

Description

(2S)-2-{[(2S)-2-({2,3-diamino-1,6,7-trihydroxy-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 B is found in Streptomyces sp. K01-0509. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-({2,3-diamino-1,6,7-trihydroxy-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          

 73 73  0  0  0  0            999 V2000
   -9.2067    0.1050   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1146   -0.5969   -0.7233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6773   -1.7241    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4027    0.4039    0.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3595   -0.2859    0.9027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -0.0005    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    0.8933   -0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.7554    1.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1629   -0.4789    3.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.2777    1.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.1320    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -2.3579    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.5642    0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2210    0.8600    0.5014 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2876   -1.1005   -0.7853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5972   -0.8348   -1.9301 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.6396   -0.4776   -1.0367 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5699   -0.7711    0.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9719   -0.2122   -0.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4952   -0.7828   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    1.2553   -0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4105    1.8098   -1.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    1.8987    0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5197    1.6390   -0.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0692    0.2776   -0.7935 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5265    0.4661   -0.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -0.5509   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0757   -1.8187   -1.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6908   -0.3020   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    1.7860   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    2.2979    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    2.4593   -0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3130    1.0628    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1219    0.9871    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4041    1.7838    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2813   -0.3664   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9694    1.1792   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1551   -0.0872   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131   -1.0494   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9080   -1.3661    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9323   -2.5421    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5640   -2.1424   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848    1.1423   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542   -1.0134    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -1.8506    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -0.7828    3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.5981    3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844   -1.1076    3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    0.7745    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -0.9246    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    1.3397   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    1.2950    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -2.1948   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    0.1195   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.6465   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.6351   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -0.7770   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -0.3074    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -1.8501    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.5355    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -1.7304   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    1.6323    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    2.6359   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    3.0348   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    1.8154    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    2.0411   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -0.3652    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122   -0.2262   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5014   -1.9507   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3513   -2.6622   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043    3.0018    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8493    1.9676   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2299    1.8214    1.2282 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
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 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
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 24  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  6  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  6  0  0  0
  5 44  1  0  0  0  0
  8 45  1  1  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 13 50  1  1  0  0  0
 14 51  1  0  0  0  0
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 15 53  1  1  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  1  0  0  0
 20 61  1  0  0  0  0
 21 62  1  1  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  6  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 35 73  1  0  0  0  0
M  END

     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
   -9.2067    0.1050   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1146   -0.5969   -0.7233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6773   -1.7241    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4027    0.4039    0.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3595   -0.2859    0.9027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -0.0005    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    0.8933   -0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.7554    1.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1629   -0.4789    3.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.2777    1.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.1320    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -2.3579    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.5642    0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2210    0.8600    0.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -1.1005   -0.7853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5972   -0.8348   -1.9301 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -0.4776   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.7711    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.2122   -0.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4952   -0.7828   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    1.2553   -0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4105    1.8098   -1.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    1.8987    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    1.6390   -0.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0692    0.2776   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    0.4661   -0.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -0.5509   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0757   -1.8187   -1.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6908   -0.3020   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6214    2.4593   -0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3130    1.0628    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1219    0.9871    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4041    1.7838    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2813   -0.3664   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9694    1.1792   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8848    1.1423   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7692   -0.3652    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122   -0.2262   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5014   -1.9507   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3513   -2.6622   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043    3.0018    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8493    1.9676   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2299    1.8214    1.2282 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
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  6  8  1  0
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  4 33  1  0
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  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  6
  5 44  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 13 50  1  1
 14 51  1  0
 14 52  1  0
 15 53  1  1
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  1
 20 61  1  0
 21 62  1  1
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 25 68  1  0
 28 69  1  0
 28 70  1  0
 31 71  1  0
 31 72  1  0
 35 73  1  0
M  END


  Mrv1652306242106043D          

 73 73  0  0  0  0            999 V2000
   -9.2067    0.1050   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1146   -0.5969   -0.7233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6773   -1.7241    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4027    0.4039    0.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3595   -0.2859    0.9027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -0.0005    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    0.8933   -0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.7554    1.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1629   -0.4789    3.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.2777    1.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.1320    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -2.3579    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.5642    0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2210    0.8600    0.5014 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2876   -1.1005   -0.7853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5972   -0.8348   -1.9301 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.6396   -0.4776   -1.0367 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5699   -0.7711    0.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9719   -0.2122   -0.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4952   -0.7828   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    1.2553   -0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4105    1.8098   -1.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    1.8987    0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5197    1.6390   -0.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0692    0.2776   -0.7935 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5265    0.4661   -0.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -0.5509   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0757   -1.8187   -1.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6908   -0.3020   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    1.7860   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    2.2979    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    2.4593   -0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3130    1.0628    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1219    0.9871    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4041    1.7838    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2813   -0.3664   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9694    1.1792   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1551   -0.0872   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131   -1.0494   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9080   -1.3661    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9323   -2.5421    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5640   -2.1424   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848    1.1423   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542   -1.0134    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -1.8506    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -0.7828    3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.5981    3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844   -1.1076    3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    0.7745    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -0.9246    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    1.3397   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    1.2950    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -2.1948   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    0.1195   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.6465   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.6351   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -0.7770   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -0.3074    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -1.8501    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.5355    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -1.7304   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    1.6323    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    2.6359   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    3.0348   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    1.8154    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    2.0411   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -0.3652    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122   -0.2262   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5014   -1.9507   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3513   -2.6622   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043    3.0018    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8493    1.9676   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2299    1.8214    1.2282 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
 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
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 24  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  6  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  6  0  0  0
  5 44  1  0  0  0  0
  8 45  1  1  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 13 50  1  1  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  1  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  1  0  0  0
 20 61  1  0  0  0  0
 21 62  1  1  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  6  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 35 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007786

> <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])([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/C20H38N8O7/c1-8(2)15(18(33)34)27-16(31)9(3)25-17(32)14(22)11(21)4-5-12(29)13(30)6-10-7-28(20(24)35)19(23)26-10/h8-15,29-30H,4-7,21-22H2,1-3H3,(H2,23,26)(H2,24,35)(H,25,32)(H,27,31)(H,33,34)/t9-,10+,11-,12+,13+,14+,15-/m0/s1

> <INCHI_KEY>
YLQGBTCZCVMFGN-WOAUDBLGSA-N

> <FORMULA>
C20H38N8O7

> <MOLECULAR_WEIGHT>
502.573

> <EXACT_MASS>
502.286345596

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.51354974500833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-6.348369508990992

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.440051312815182

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4327353843354858

> <JCHEM_PKA_STRONGEST_BASIC>
8.348790892319261

> <JCHEM_POLAR_SURFACE_AREA>
272.71000000000004

> <JCHEM_REFRACTIVITY>
122.34949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
   -9.2067    0.1050   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1146   -0.5969   -0.7233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6773   -1.7241    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4027    0.4039    0.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3595   -0.2859    0.9027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -0.0005    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    0.8933   -0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.7554    1.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1629   -0.4789    3.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.2777    1.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.1320    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -2.3579    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.5642    0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2210    0.8600    0.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -1.1005   -0.7853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5972   -0.8348   -1.9301 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -0.4776   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.7711    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.2122   -0.1599 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4952   -0.7828   -1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    1.2553   -0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4105    1.8098   -1.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    1.8987    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5197    1.6390   -0.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0692    0.2776   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    0.4661   -0.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -0.5509   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0757   -1.8187   -1.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6908   -0.3020   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    1.7860   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    2.2979    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    2.4593   -0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3130    1.0628    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1219    0.9871    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4041    1.7838    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2813   -0.3664   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9694    1.1792   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1551   -0.0872   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131   -1.0494   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9080   -1.3661    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9323   -2.5421    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5640   -2.1424   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848    1.1423   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542   -1.0134    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -1.8506    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -0.7828    3.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.5981    3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844   -1.1076    3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    0.7745    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -0.9246    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    1.3397   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    1.2950    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -2.1948   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    0.1195   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.6465   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.6351   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -0.7770   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -0.3074    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -1.8501    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.5355    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -1.7304   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    1.6323    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    2.6359   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    3.0348   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    1.8154    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    2.0411   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -0.3652    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122   -0.2262   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5014   -1.9507   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3513   -2.6622   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043    3.0018    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8493    1.9676   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2299    1.8214    1.2282 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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  0
 30 31  1  0
 30 32  2  0
  4 33  1  0
 33 34  2  0
 33 35  1  0
 32 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  6
  5 44  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 13 50  1  1
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 24 66  1  6
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 25 68  1  0
 28 69  1  0
 28 70  1  0
 31 71  1  0
 31 72  1  0
 35 73  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      -9.207   0.105  -1.498  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.115  -0.597  -0.723  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.677  -1.724   0.111  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.403   0.404   0.164  0.00  0.00           C+0
HETATM    5  N   UNK     0      -6.359  -0.286   0.903  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.983  -0.001   0.738  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.663   0.893  -0.090  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.991  -0.755   1.536  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.163  -0.479   3.028  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.662  -0.278   1.195  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.614  -1.132   0.806  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.796  -2.358   0.738  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.291  -0.564   0.478  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.221   0.860   0.501  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.288  -1.101  -0.785  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.597  -0.835  -1.930  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.640  -0.478  -1.037  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.570  -0.771   0.073  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.972  -0.212  -0.160  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.495  -0.783  -1.309  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.029   1.255  -0.206  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.410   1.810  -1.337  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.311   1.899   0.076  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.520   1.639  -0.743  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.069   0.278  -0.794  0.00  0.00           C+0
HETATM   26  N   UNK     0       8.527   0.466  -0.617  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.482  -0.551  -0.862  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.076  -1.819  -1.297  0.00  0.00           N+0
HETATM   29  O   UNK     0      10.691  -0.302  -0.685  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.701   1.786  -0.185  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.964   2.298   0.266  0.00  0.00           N+0
HETATM   32  N   UNK     0       7.621   2.459  -0.240  0.00  0.00           N+0
HETATM   33  C   UNK     0      -8.313   1.063   1.109  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.122   0.987   2.348  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.404   1.784   0.660  0.00  0.00           O+0
HETATM   36  H   UNK     0      -9.281  -0.366  -2.490  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.969   1.179  -1.561  0.00  0.00           H+0
HETATM   38  H   UNK     0     -10.155  -0.087  -0.925  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.413  -1.049  -1.443  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.908  -1.366   1.117  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.932  -2.542   0.159  0.00  0.00           H+0
HETATM   42  H   UNK     0      -9.564  -2.142  -0.417  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.885   1.142  -0.502  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.654  -1.013   1.575  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.009  -1.851   1.358  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.248  -0.783   3.585  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.300   0.598   3.175  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.984  -1.108   3.416  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.537   0.775   1.260  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.390  -0.925   1.311  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.459   1.340  -0.378  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.566   1.295   1.364  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.448  -2.195  -0.690  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.288   0.120  -2.280  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.545  -0.647  -1.505  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.431   0.635  -1.074  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.017  -0.777  -2.039  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.162  -0.307   1.023  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.670  -1.850   0.290  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.532  -0.536   0.771  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.746  -1.730  -1.149  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.337   1.632   0.673  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.851   2.636  -1.649  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.128   3.035  -0.034  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.562   1.815   1.180  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.382   2.041  -1.802  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.769  -0.365   0.057  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.012  -0.226  -1.788  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.501  -1.951  -2.151  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.351  -2.662  -0.756  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.004   3.002   1.025  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.849   1.968  -0.162  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.230   1.821   1.228  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4   39                                             
CONECT    3    2   40   41   42                                             
CONECT    4    2    5   33   43                                             
CONECT    5    4    6   44                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   45                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   11   49                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   50                                             
CONECT   14   13   51   52                                                  
CONECT   15   13   16   17   53                                             
CONECT   16   15   54   55                                                  
CONECT   17   15   18   56   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   20   21   60                                             
CONECT   20   19   61                                                       
CONECT   21   19   22   23   62                                             
CONECT   22   21   63                                                       
CONECT   23   21   24   64   65                                             
CONECT   24   23   25   32   66                                             
CONECT   25   24   26   67   68                                             
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   69   70                                                  
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30   71   72                                                  
CONECT   32   30   24                                                       
CONECT   33    4   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   73                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   35                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  146    0
END

RDKit          3D

73 73  0  0  0  0  0  0  0  0999 V2000
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   -8.1146   -0.5969   -0.7233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6773   -1.7241    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4027    0.4039    0.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.9833   -0.0005    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    0.8933   -0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.7554    1.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1629   -0.4789    3.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.2777    1.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.1320    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -2.3579    0.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.5642    0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2210    0.8600    0.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -1.1005   -0.7853 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.6908   -0.3020   -0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9080   -1.3661    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6699   -1.8501    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.5355    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -1.7304   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    1.6323    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    2.6359   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    3.0348   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    1.8154    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    2.0411   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692   -0.3652    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122   -0.2262   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5014   -1.9507   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3513   -2.6622   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043    3.0018    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8493    1.9676   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2299    1.8214    1.2282 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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  0
 30 31  1  0
 30 32  2  0
  4 33  1  0
 33 34  2  0
 33 35  1  0
 32 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  6
  5 44  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 13 50  1  1
 14 51  1  0
 14 52  1  0
 15 53  1  1
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  1
 20 61  1  0
 21 62  1  1
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 25 68  1  0
 28 69  1  0
 28 70  1  0
 31 71  1  0
 31 72  1  0
 35 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₂₀H₃₈N₈O₇

Average Mass

502.5730 Da

Monoisotopic Mass

502.28635 Da

IUPAC Name

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

Traditional Name

(2S)-2-[(2S)-2-[(2R,3S,6R,7R)-2,3-diamino-8-[(4R)-2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl]-6,7-dihydroxyoctanamido]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)CC1CN(C(N)=O)C(N)=N1)C(O)=O

InChI Identifier

InChI=1S/C20H38N8O7/c1-8(2)15(18(33)34)27-16(31)9(3)25-17(32)14(22)11(21)4-5-12(29)13(30)6-10-7-28(20(24)35)19(23)26-10/h8-15,29-30H,4-7,21-22H2,1-3H3,(H2,23,26)(H2,24,35)(H,25,32)(H,27,31)(H,33,34)/t9-,10?,11?,12?,13?,14?,15-/m0/s1

InChI Key

YLQGBTCZCVMFGN-WOAUDBLGSA-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
Valine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty amide
Fatty acid
N-acyl-amine
Fatty acyl
2-imidazoline
1,2-diol
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Urea
Secondary carboxylic acid amide
Secondary alcohol
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid
Primary amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Organic oxide
Amine
Alcohol
Organonitrogen compound
Organooxygen compound
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	-3.4	ALOGPS
logP	-6.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	8.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	272.71 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	122.35 m³·mol⁻¹	ChemAxon
Polarizability	52.51 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

NPA017235

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24864278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Guadinomine B (NP0007786)

MOL for NP0007786 (Guadinomine B)

3D MOL for NP0007786 (Guadinomine B)

3D SDF for NP0007786 (Guadinomine B)

3D-SDF for NP0007786 (Guadinomine B)

PDB for NP0007786 (Guadinomine B)

3D PDB for NP0007786 (Guadinomine B)

SMILES for NP0007786 (Guadinomine B)

INCHI for NP0007786 (Guadinomine B)

Structure for NP0007786 (Guadinomine B)

3D Structure for NP0007786 (Guadinomine B)