NP-MRD: Showing NP-Card for GE20372 B (NP0022484)

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Record Information

Version

2.0

Created at

2021-01-06 07:39:56 UTC

Updated at

2021-07-15 17:39:10 UTC

NP-MRD ID

NP0022484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

GE20372 B

Provided By

NPAtlas

Description

GE20372 B is found in Streptomyces. GE20372 B was first documented in 1995 (PMID: 7775273). Based on a literature review very few articles have been published on 2-[({4-carbamimidamido-1-[(2-methyl-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108083D          

 85 86  0  0  0  0            999 V2000
    2.4279    1.9254    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.9271   -0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1495    1.3976   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.3384   -0.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4726   -0.2280   -0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.5510   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    1.5693   -1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.3612   -0.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3360    2.8794   -1.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3141    3.5929   -1.6675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0823    3.6707   -3.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9754    4.2542   -4.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    5.0838   -3.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    5.6770   -2.6632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    5.5225   -5.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    1.3499    0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.2377    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -0.9118    0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    0.4119    1.7217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -0.4762    2.7117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9098   -1.1952    2.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0478   -2.2251    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -3.5733    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -4.6317    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -4.4083   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405   -5.5108   -1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700   -3.0959   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3059   -2.0052    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    0.2175    4.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    1.0815    4.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648    0.0066    5.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -1.1396    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.4120    2.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -1.6081    0.9994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -2.3611    2.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5547   -3.7874    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -4.2955    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -1.7659    2.3581 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6418   -1.7923    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -0.7782    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -0.8446   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -2.0915   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018   -3.0810   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938   -3.0181    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.9858    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.9686    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.7263    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    0.4758    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    0.7286   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    1.2838   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    2.4834   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -0.8389   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -1.1207    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.0161   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    3.2429   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    3.2774    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    3.5632   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    4.7288   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    4.2664   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    2.6555   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    6.4149   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    5.3301   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    6.3028   -5.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    5.0993   -5.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    2.2561    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    1.3715    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.2879    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -0.4782    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -1.7181    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443   -3.7818    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -5.6545    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -5.9538   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747   -2.9115   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -1.0257   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513   -0.3290    4.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -1.4302    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -2.3358    2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -4.3999    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.7314    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -2.3567    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573    0.2011    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -0.0510   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9359   -2.2084   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -4.0456   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819   -3.8614    1.5810 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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 28 22  1  0  0  0  0
 44 39  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  1  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  6  0  0  0
  5 53  1  0  0  0  0
  8 54  1  6  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 14 61  1  0  0  0  0
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 16 65  1  0  0  0  0
 19 66  1  0  0  0  0
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 31 75  1  0  0  0  0
 34 76  1  0  0  0  0
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 42 83  1  0  0  0  0
 43 84  1  0  0  0  0
 44 85  1  0  0  0  0
M  END

     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
    2.4279    1.9254    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.9271   -0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1495    1.3976   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.3384   -0.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4726   -0.2280   -0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.5510   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    1.5693   -1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.3612   -0.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3360    2.8794   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    3.5929   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    3.6707   -3.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    4.2542   -4.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    5.0838   -3.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    5.6770   -2.6632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    5.5225   -5.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    1.3499    0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.2377    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -0.9118    0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    0.4119    1.7217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -0.4762    2.7117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9098   -1.1952    2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478   -2.2251    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -3.5733    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -4.6317    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -4.4083   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405   -5.5108   -1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700   -3.0959   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3059   -2.0052    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    0.2175    4.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    1.0815    4.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648    0.0066    5.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -1.1396    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.4120    2.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -1.6081    0.9994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -2.3611    2.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5547   -3.7874    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -4.2955    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6418   -1.7923    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -0.7782    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -0.8446   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -2.0915   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018   -3.0810   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938   -3.0181    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.9858    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.9686    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0602   -1.1207    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7271    3.5632   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9227    4.2664   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    2.6555   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    6.4149   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    5.3301   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    6.3028   -5.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    5.0993   -5.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    2.2561    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    1.3715    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.2879    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -0.4782    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -1.7181    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443   -3.7818    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -5.6545    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -5.9538   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747   -2.9115   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -1.0257   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513   -0.3290    4.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -1.4302    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -2.3358    2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -4.3999    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.7314    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -2.3567    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573    0.2011    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -0.0510   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9359   -2.2084   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -4.0456   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819   -3.8614    1.5810 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  2  0
 29 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 28 22  1  0
 44 39  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  6
  5 53  1  0
  8 54  1  6
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 19 66  1  0
 20 67  1  1
 21 68  1  0
 21 69  1  0
 23 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 31 75  1  0
 34 76  1  0
 35 77  1  1
 36 78  1  0
 38 79  1  0
 38 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
M  END


  Mrv1652307042108083D          

 85 86  0  0  0  0            999 V2000
    2.4279    1.9254    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.9271   -0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1495    1.3976   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.3384   -0.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4726   -0.2280   -0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.5510   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    1.5693   -1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.3612   -0.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3360    2.8794   -1.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3141    3.5929   -1.6675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0823    3.6707   -3.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9754    4.2542   -4.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    5.0838   -3.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    5.6770   -2.6632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    5.5225   -5.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    1.3499    0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.2377    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786   -0.9118    0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    0.4119    1.7217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -0.4762    2.7117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9098   -1.1952    2.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0478   -2.2251    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -3.5733    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -4.6317    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -4.4083   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405   -5.5108   -1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700   -3.0959   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3059   -2.0052    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    0.2175    4.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    1.0815    4.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648    0.0066    5.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -1.1396    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.4120    2.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -1.6081    0.9994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -2.3611    2.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5547   -3.7874    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -4.2955    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -1.7659    2.3581 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6418   -1.7923    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -0.7782    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -0.8446   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -2.0915   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018   -3.0810   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938   -3.0181    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.9858    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.9686    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.7263    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    0.4758    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    0.7286   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    1.2838   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    2.4834   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -0.8389   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -1.1207    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.0161   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    3.2429   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    3.2774    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    3.5632   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    4.7288   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    4.2664   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    2.6555   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    6.4149   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    5.3301   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    6.3028   -5.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    5.0993   -5.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    2.2561    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    1.3715    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.2879    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -0.4782    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -1.7181    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443   -3.7818    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -5.6545    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -5.9538   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747   -2.9115   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -1.0257   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513   -0.3290    4.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -1.4302    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -2.3358    2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -4.3999    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.7314    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -2.3567    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573    0.2011    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -0.0510   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9359   -2.2084   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -4.0456   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819   -3.8614    1.5810 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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 28 22  1  0  0  0  0
 44 39  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  1  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  6  0  0  0
  5 53  1  0  0  0  0
  8 54  1  6  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 16 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  1  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 31 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  1  0  0  0
 36 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
 42 83  1  0  0  0  0
 43 84  1  0  0  0  0
 44 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022484

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H41N7O7/c1-18(2)25(27(41)34-21(17-38)15-19-7-4-3-5-8-19)37-26(40)23(9-6-14-33-29(31)32)35-30(44)36-24(28(42)43)16-20-10-12-22(39)13-11-20/h3-5,7-8,10-13,17-18,21,23-25,39H,6,9,14-16H2,1-2H3,(H,34,41)(H,37,40)(H,42,43)(H4,31,32,33)(H2,35,36,44)/t21-,23+,24-,25+/m1/s1

> <INCHI_KEY>
DYNPEHYVIZVLIF-GRUCGOEVSA-N

> <FORMULA>
C30H41N7O7

> <MOLECULAR_WEIGHT>
611.7

> <EXACT_MASS>
611.306746688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.88233043454412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({[(1S)-4-[(diaminomethylidene)amino]-1-{[(1S)-2-methyl-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}butyl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-0.7680015114298461

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.484037831060766

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2932697211171202

> <JCHEM_PKA_STRONGEST_BASIC>
10.839577200765168

> <JCHEM_POLAR_SURFACE_AREA>
238.32999999999996

> <JCHEM_REFRACTIVITY>
161.10989999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({[(1S)-4-[(diaminomethylidene)amino]-1-{[(1S)-2-methyl-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}butyl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 86  0  0  0  0  0  0  0  0999 V2000
    2.4279    1.9254    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.9271   -0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1495    1.3976   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.3384   -0.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4726   -0.2280   -0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.5510   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    1.5693   -1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.3612   -0.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3360    2.8794   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    3.5929   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    3.6707   -3.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9042    5.0838   -3.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6567   -0.4762    2.7117 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0478   -2.2251    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1152   -4.6317    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -4.4083   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405   -5.5108   -1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3059   -2.0052    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    0.2175    4.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    1.0815    4.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648    0.0066    5.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -1.1396    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.4120    2.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -1.6081    0.9994 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -2.3611    2.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5547   -3.7874    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -4.2955    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -1.7659    2.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418   -1.7923    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -0.7782    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -0.8446   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078   -2.0915   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018   -3.0810   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938   -3.0181    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.9858    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    1.9686    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.7263    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    0.4758    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    0.7286   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    1.2838   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    2.4834   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -0.8389   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -1.1207    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.0161   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    3.2429   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    3.2774    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    3.5632   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    4.7288   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    4.2664   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    2.6555   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    6.4149   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    5.3301   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    6.3028   -5.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    5.0993   -5.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    2.2561    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    1.3715    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.2879    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -0.4782    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -1.7181    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443   -3.7818    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -5.6545    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -5.9538   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747   -2.9115   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -1.0257   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513   -0.3290    4.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -1.4302    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -2.3358    2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -4.3999    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.7314    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -2.3567    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573    0.2011    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -0.0510   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9359   -2.2084   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -4.0456   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819   -3.8614    1.5810 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  2  0
 29 31  1  0
  4 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 28 22  1  0
 44 39  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  6
  5 53  1  0
  8 54  1  6
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 19 66  1  0
 20 67  1  1
 21 68  1  0
 21 69  1  0
 23 70  1  0
 24 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 31 75  1  0
 34 76  1  0
 35 77  1  1
 36 78  1  0
 38 79  1  0
 38 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       2.428   1.925   0.976  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.709   0.927  -0.078  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.150   1.398  -1.428  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.886  -0.338  -0.025  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.473  -0.228  -0.038  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.494   0.551  -0.500  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.575   1.569  -1.060  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.539   1.361  -0.982  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.336   2.879  -1.001  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.314   3.593  -1.668  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.082   3.671  -3.119  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.975   4.254  -4.005  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.904   5.084  -3.904  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.271   5.677  -2.663  0.00  0.00           N+0
HETATM   15  N   UNK     0      -2.680   5.523  -5.052  0.00  0.00           N+0
HETATM   16  N   UNK     0      -2.637   1.350   0.048  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.073   0.238   0.802  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.579  -0.912   0.732  0.00  0.00           O+0
HETATM   19  N   UNK     0      -4.142   0.412   1.722  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.657  -0.476   2.712  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.910  -1.195   2.483  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.048  -2.225   1.474  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.956  -3.573   1.901  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.115  -4.632   1.065  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.383  -4.408  -0.286  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.540  -5.511  -1.108  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.470  -3.096  -0.702  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.306  -2.005   0.165  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.675   0.218   4.011  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.826   1.081   4.391  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.665   0.007   5.016  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.378  -1.140   1.099  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.662  -1.412   2.120  0.00  0.00           O+0
HETATM   34  N   UNK     0       3.731  -1.608   0.999  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.367  -2.361   2.038  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.555  -3.787   1.691  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.152  -4.295   0.657  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.754  -1.766   2.358  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.642  -1.792   1.199  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.853  -0.778   0.319  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.650  -0.845  -0.805  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.308  -2.091  -1.050  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.102  -3.081  -0.189  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.294  -3.018   0.943  0.00  0.00           C+0
HETATM   45  H   UNK     0       2.453   2.986   0.554  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.250   1.969   1.768  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.507   1.726   1.533  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.752   0.476   0.327  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.730   0.729  -2.240  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.259   1.284  -1.587  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.976   2.483  -1.612  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.163  -0.839  -1.012  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.060  -1.121   0.550  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.003   1.016  -1.916  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.356   3.243  -1.413  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.436   3.277   0.067  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.727   3.563  -1.121  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.520   4.729  -1.377  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.923   4.266  -3.197  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.219   2.656  -3.552  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.747   6.415  -2.174  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.161   5.330  -2.224  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.261   6.303  -5.582  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.580   5.099  -5.332  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.174   2.256   0.243  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.647   1.371   1.648  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.841  -1.288   2.822  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.791  -0.478   2.375  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.155  -1.718   3.498  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.744  -3.782   2.963  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.043  -5.654   1.392  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.747  -5.954  -1.593  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.675  -2.912  -1.752  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.385  -1.026  -0.261  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.551  -0.329   4.753  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.282  -1.430   0.156  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.697  -2.336   2.919  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.083  -4.400   2.403  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.568  -0.731   2.760  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.161  -2.357   3.193  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.357   0.201   0.535  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.821  -0.051  -1.486  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.936  -2.208  -1.915  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.620  -4.046  -0.378  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.182  -3.861   1.581  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3    4   48                                             
CONECT    3    2   49   50   51                                             
CONECT    4    2    5   32   52                                             
CONECT    5    4    6   53                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16   54                                             
CONECT    9    8   10   55   56                                             
CONECT   10    9   11   57   58                                             
CONECT   11   10   12   59   60                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   61   62                                                  
CONECT   15   13   63   64                                                  
CONECT   16    8   17   65                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   66                                                  
CONECT   20   19   21   29   67                                             
CONECT   21   20   22   68   69                                             
CONECT   22   21   23   28                                                  
CONECT   23   22   24   70                                                  
CONECT   24   23   25   71                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   72                                                       
CONECT   27   25   28   73                                                  
CONECT   28   27   22   74                                                  
CONECT   29   20   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   75                                                       
CONECT   32    4   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   76                                                  
CONECT   35   34   36   38   77                                             
CONECT   36   35   37   78                                                  
CONECT   37   36                                                            
CONECT   38   35   39   79   80                                             
CONECT   39   38   40   44                                                  
CONECT   40   39   41   81                                                  
CONECT   41   40   42   82                                                  
CONECT   42   41   43   83                                                  
CONECT   43   42   44   84                                                  
CONECT   44   43   39   85                                                  
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   31                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  172    0
END

RDKit          3D

85 86  0  0  0  0  0  0  0  0999 V2000
    2.4279    1.9254    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.9271   -0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1495    1.3976   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.3384   -0.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4726   -0.2280   -0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.5510   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    1.5693   -1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.3612   -0.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3360    2.8794   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    3.5929   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    3.6707   -3.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    4.2542   -4.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    5.0838   -3.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    5.6770   -2.6632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    5.5225   -5.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0733    0.2377    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6567   -0.4762    2.7117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9098   -1.1952    2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0478   -2.2251    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -3.5733    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -4.6317    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -4.4083   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405   -5.5108   -1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6616   -1.4120    2.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1519   -4.2955    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -1.7659    2.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418   -1.7923    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -0.7782    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -0.8446   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9764    2.4834   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -0.8389   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -1.1207    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4364    3.2774    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    3.5632   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    4.7288   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    4.2664   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    2.6555   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    6.4149   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    5.3301   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    6.3028   -5.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    5.0993   -5.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736    2.2561    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471    1.3715    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.2879    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -0.4782    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -1.7181    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443   -3.7818    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -5.6545    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -5.9538   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6747   -2.9115   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851   -1.0257   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5513   -0.3290    4.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -1.4302    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -2.3358    2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -4.3999    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1819   -3.8614    1.5810 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 16  1  0
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  4 32  1  0
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  1 45  1  0
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  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  6
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  8 54  1  6
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 31 75  1  0
 34 76  1  0
 35 77  1  1
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 38 79  1  0
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 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[({4-carbamimidamido-1-[(2-methyl-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)amino]-3-(4-hydroxyphenyl)propanoate	Generator
GE20372 factor a	MeSH
GE20372 factor b	MeSH

Chemical Formula

C₃₀H₄₁N₇O₇

Average Mass

611.7000 Da

Monoisotopic Mass

611.30675 Da

IUPAC Name

(2R)-2-({[(1S)-4-[(diaminomethylidene)amino]-1-{[(1S)-2-methyl-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}butyl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2R)-2-({[(1S)-4-[(diaminomethylidene)amino]-1-{[(1S)-2-methyl-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}butyl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(=O)N[C@H](CC1=CC=CC=C1)C=O

InChI Identifier

InChI=1S/C30H41N7O7/c1-18(2)25(27(41)34-21(17-38)15-19-7-4-3-5-8-19)37-26(40)23(9-6-14-33-29(31)32)35-30(44)36-24(28(42)43)16-20-10-12-22(39)13-11-20/h3-5,7-8,10-13,17-18,21,23-25,39H,6,9,14-16H2,1-2H3,(H,34,41)(H,37,40)(H,42,43)(H4,31,32,33)(H2,35,36,44)/t21-,23?,24?,25?/m1/s1

InChI Key

DYNPEHYVIZVLIF-GRUCGOEVSA-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	NPAtlas	7775273

Chemical Taxonomy

Classification

Not classified

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	0.83	ALOGPS
logP	-0.77	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	238.33 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	161.11 m³·mol⁻¹	ChemAxon
Polarizability	64.88 Å³	ChemAxon
Number of Rings	2	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

NPA007584

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585214

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Stefanelli S, Cavaletti L, Sarubbi E, Ragg E, Colombo L, Selva E: GE20372 factor A and B. New HIV-1 protease inhibitors, produced by Streptomyces sp. ATCC 55925. J Antibiot (Tokyo). 1995 Apr;48(4):332-4. doi: 10.7164/antibiotics.48.332. [PubMed:7775273 ]

Showing NP-Card for GE20372 B (NP0022484)

MOL for NP0022484 (GE20372 B)

3D MOL for NP0022484 (GE20372 B)

3D SDF for NP0022484 (GE20372 B)

3D-SDF for NP0022484 (GE20372 B)

PDB for NP0022484 (GE20372 B)

3D PDB for NP0022484 (GE20372 B)

SMILES for NP0022484 (GE20372 B)

INCHI for NP0022484 (GE20372 B)

Structure for NP0022484 (GE20372 B)

3D Structure for NP0022484 (GE20372 B)