NP-MRD: Showing NP-Card for Kasumigamide (NP0003420)

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Record Information

Version

2.0

Created at

2020-12-09 00:40:53 UTC

Updated at

2021-07-15 16:46:23 UTC

NP-MRD ID

NP0003420

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kasumigamide

Provided By

NPAtlas

Description

Kasumigamide is found in Microcystis aeruginosa NIES-87. Kasumigamide was first documented in 2000 (PMID: 10987919). Based on a literature review very few articles have been published on (2R,3R)-2-{[(2R)-5-carbamimidamido-2-{[(3S,4R)-4-[(3-{[(2R)-1,2-dihydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene)amino]-1,3-dihydroxy-5-(1H-indol-3-yl)pentylidene]amino}-1-hydroxypentylidene]amino}-3-hydroxy-3-phenylpropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

107110  0  0  0  0            999 V2000
   -4.3085    5.3063    2.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    3.9645    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    3.4068    3.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612    3.2788    1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558    1.9252    1.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3703    0.9804    0.6299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8887    0.8111    0.4366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6602   -0.0613   -0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1977   -0.2783   -1.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.7147   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    1.9231   -0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    0.6448   -1.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7888    1.7617   -0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1145    2.9370   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    2.0818   -0.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3929    3.3941    0.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5869    4.4971   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    5.1152    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    6.1336   -0.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    6.2010   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    7.0139   -2.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    6.8602   -3.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    5.8570   -3.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.0340   -2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    5.1864   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.2380   -0.4505 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.2962    0.3442   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.7817   -0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.1192   -0.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5588   -1.6814   -0.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5246   -1.1650    0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347   -1.6202    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -2.5224    2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125   -0.9326    2.5926 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2526    0.4642    2.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9192   -1.1867    2.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4502   -2.5498    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3866   -3.3811    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -4.6521    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5868   -5.0942    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6430   -4.2575    3.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082   -3.0018    3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.3299   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -2.3686   -0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786   -1.5805   -0.9014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163   -2.9297   -0.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9751   -3.1861    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671   -2.3634    1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6413   -4.3868    0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365   -3.1411   -2.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9275   -2.1811   -2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6275   -4.4715   -2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9683   -5.6154   -2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699   -6.8323   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0168   -6.9129   -2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6557   -5.7101   -1.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0066   -4.5099   -1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598    5.7421    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    5.8173    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    2.9459    4.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844    3.4458    4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486    1.9833    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486    1.4839    2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279    0.0039    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465    1.3258   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    0.4287    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.8415    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    0.6332   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -1.2809   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -0.3387   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.7498   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    1.6575    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    2.8318   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    2.6638   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    3.0853    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    3.6089    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    4.8240    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    6.7769   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    7.8222   -3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    7.4907   -4.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    5.7004   -3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    4.2871   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    2.3231   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -1.5612   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -1.4832    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -2.7612   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -1.2816   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -0.4679    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674   -1.0636    3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080    0.9401    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0110   -0.7595    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617   -0.4635    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -2.9922    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828   -5.2883    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0247   -6.0742    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1652   -4.5880    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1517   -2.3521    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137   -0.8447   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -3.6574   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862   -4.6601    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919   -3.1948   -3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2007   -1.6584   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698   -5.6353   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1151   -7.7241   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5515   -7.8499   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7326   -5.7078   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5398   -3.5581   -1.6308 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  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  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
  8 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 25 17  1  0  0  0  0
 42 37  1  0  0  0  0
 57 52  1  0  0  0  0
 25 20  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  6 64  1  0  0  0  0
  6 65  1  0  0  0  0
  7 66  1  0  0  0  0
  7 67  1  0  0  0  0
  8 68  1  6  0  0  0
  9 69  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 13 72  1  1  0  0  0
 14 73  1  0  0  0  0
 15 74  1  6  0  0  0
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 29 84  1  0  0  0  0
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 39 94  1  0  0  0  0
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 45 98  1  0  0  0  0
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 49100  1  0  0  0  0
 50101  1  6  0  0  0
 51102  1  0  0  0  0
 53103  1  0  0  0  0
 54104  1  0  0  0  0
 55105  1  0  0  0  0
 56106  1  0  0  0  0
 57107  1  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   -4.3085    5.3063    2.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    3.9645    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    3.4068    3.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612    3.2788    1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558    1.9252    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    0.9804    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    0.8111    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -0.0613   -0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1977   -0.2783   -1.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.7147   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    1.9231   -0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    0.6448   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.7617   -0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1145    2.9370   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    2.0818   -0.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3929    3.3941    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    4.4971   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    5.1152    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    6.1336   -0.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    6.2010   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    7.0139   -2.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    6.8602   -3.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    5.8570   -3.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.0340   -2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    5.1864   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.2380   -0.4505 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    0.3442   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.7817   -0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.1192   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -1.6814   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246   -1.1650    0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347   -1.6202    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -2.5224    2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125   -0.9326    2.5926 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117093D          

107110  0  0  0  0            999 V2000
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   11.0247   -6.0742    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1652   -4.5880    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1517   -2.3521    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137   -0.8447   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -3.6574   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862   -4.6601    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919   -3.1948   -3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2007   -1.6584   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698   -5.6353   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1151   -7.7241   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5515   -7.8499   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7326   -5.7078   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5398   -3.5581   -1.6308 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  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 25 17  1  0  0  0  0
 42 37  1  0  0  0  0
 57 52  1  0  0  0  0
 25 20  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  6 64  1  0  0  0  0
  6 65  1  0  0  0  0
  7 66  1  0  0  0  0
  7 67  1  0  0  0  0
  8 68  1  6  0  0  0
  9 69  1  0  0  0  0
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 50101  1  6  0  0  0
 51102  1  0  0  0  0
 53103  1  0  0  0  0
 54104  1  0  0  0  0
 55105  1  0  0  0  0
 56106  1  0  0  0  0
 57107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003420

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H50N8O9/c41-40(42)44-18-9-16-29(37(54)48-35(39(56)57)36(53)25-12-5-2-6-13-25)46-34(52)22-31(49)30(21-26-23-45-28-15-8-7-14-27(26)28)47-33(51)17-19-43-38(55)32(50)20-24-10-3-1-4-11-24/h1-8,10-15,23,29-32,35-36,45,49-50,53H,9,16-22H2,(H,43,55)(H,46,52)(H,47,51)(H,48,54)(H,56,57)(H4,41,42,44)/t29-,30-,31+,32-,35-,36-/m1/s1

> <INCHI_KEY>
WUXSZVRSSSITPJ-LHXUXNRLSA-N

> <FORMULA>
C40H50N8O9

> <MOLECULAR_WEIGHT>
786.887

> <EXACT_MASS>
786.370075222

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
84.73731691345478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(3S,4R)-3-hydroxy-4-{3-[(2R)-2-hydroxy-3-phenylpropanamido]propanamido}-5-(1H-indol-3-yl)pentanamido]pentanamido]-3-hydroxy-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-1.9556617142486006

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.252271921759393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.28814693392387

> <JCHEM_PKA_STRONGEST_BASIC>
10.792033664052626

> <JCHEM_POLAR_SURFACE_AREA>
294.58

> <JCHEM_REFRACTIVITY>
208.10569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(3S,4R)-3-hydroxy-4-{3-[(2R)-2-hydroxy-3-phenylpropanamido]propanamido}-5-(1H-indol-3-yl)pentanamido]pentanamido]-3-hydroxy-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   -4.3085    5.3063    2.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    3.9645    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    3.4068    3.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612    3.2788    1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558    1.9252    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    0.9804    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    0.8111    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -0.0613   -0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1977   -0.2783   -1.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.7147   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    1.9231   -0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    0.6448   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.7617   -0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1145    2.9370   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    2.0818   -0.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3929    3.3941    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    4.4971   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    5.1152    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    6.1336   -0.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    6.2010   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    7.0139   -2.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    6.8602   -3.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    5.8570   -3.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.0340   -2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    5.1864   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.2380   -0.4505 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    0.3442   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.7817   -0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.1192   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -1.6814   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5246   -1.1650    0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347   -1.6202    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -2.5224    2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125   -0.9326    2.5926 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2526    0.4642    2.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9192   -1.1867    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502   -2.5498    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3866   -3.3811    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -4.6521    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5868   -5.0942    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6430   -4.2575    3.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082   -3.0018    3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.3299   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -2.3686   -0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6786   -1.5805   -0.9014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163   -2.9297   -0.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9751   -3.1861    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671   -2.3634    1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6413   -4.3868    0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365   -3.1411   -2.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9275   -2.1811   -2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6275   -4.4715   -2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9683   -5.6154   -2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699   -6.8323   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0168   -6.9129   -2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6557   -5.7101   -1.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0066   -4.5099   -1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598    5.7421    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    5.8173    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    2.9459    4.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844    3.4458    4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486    1.9833    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486    1.4839    2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279    0.0039    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465    1.3258   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    0.4287    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.8415    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    0.6332   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -1.2809   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -0.3387   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.7498   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    1.6575    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    2.8318   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    2.6638   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    3.0853    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    3.6089    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    4.8240    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    6.7769   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    7.8222   -3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    7.4907   -4.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    5.7004   -3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    4.2871   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    2.3231   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -1.5612   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -1.4832    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -2.7612   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -1.2816   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -0.4679    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674   -1.0636    3.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080    0.9401    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0110   -0.7595    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617   -0.4635    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -2.9922    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828   -5.2883    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0247   -6.0742    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1652   -4.5880    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1517   -2.3521    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137   -0.8447   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -3.6574   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862   -4.6601    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919   -3.1948   -3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2007   -1.6584   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698   -5.6353   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1151   -7.7241   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5515   -7.8499   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7326   -5.7078   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5398   -3.5581   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
  8 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 25 17  1  0
 42 37  1  0
 57 52  1  0
 25 20  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  6
  9 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  1
 14 73  1  0
 15 74  1  6
 16 75  1  0
 16 76  1  0
 18 77  1  0
 19 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
 26 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 34 89  1  1
 35 90  1  0
 36 91  1  0
 36 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 42 97  1  0
 45 98  1  0
 46 99  1  6
 49100  1  0
 50101  1  6
 51102  1  0
 53103  1  0
 54104  1  0
 55105  1  0
 56106  1  0
 57107  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  N   UNK     0      -4.309   5.306   2.452  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.807   3.965   2.596  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.906   3.407   3.887  0.00  0.00           N+0
HETATM    4  N   UNK     0      -5.161   3.279   1.564  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.656   1.925   1.801  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.370   0.980   0.630  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.889   0.811   0.437  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.660  -0.061  -0.799  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.198  -0.278  -1.015  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.279   0.715  -1.025  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.677   1.923  -0.805  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.211   0.645  -1.257  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.789   1.762  -0.449  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.115   2.937  -0.936  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.232   2.082  -0.600  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.393   3.394   0.341  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.587   4.497  -0.205  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.426   5.115   0.178  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.125   6.134  -0.691  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.063   6.201  -1.641  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.239   7.014  -2.733  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.321   6.860  -3.574  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.246   5.857  -3.300  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.060   5.034  -2.190  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.994   5.186  -1.362  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.232   1.238  -0.451  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.296   0.344  -0.292  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.481   0.782  -0.276  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.171  -1.119  -0.151  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.559  -1.681  -0.579  0.00  0.00           C+0
HETATM   31  N   UNK     0       6.525  -1.165   0.353  0.00  0.00           N+0
HETATM   32  C   UNK     0       6.535  -1.620   1.715  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.742  -2.522   2.049  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.513  -0.933   2.593  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.253   0.464   2.319  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.919  -1.187   2.201  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.450  -2.550   2.243  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.387  -3.381   1.149  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.932  -4.652   1.107  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.587  -5.094   2.285  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.643  -4.258   3.362  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.108  -3.002   3.422  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.334  -1.330  -0.729  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.584  -2.369  -0.482  0.00  0.00           O+0
HETATM   45  N   UNK     0      -5.679  -1.581  -0.901  0.00  0.00           N+0
HETATM   46  C   UNK     0      -6.216  -2.930  -0.843  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.975  -3.186   0.363  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.067  -2.363   1.295  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.641  -4.387   0.510  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.936  -3.141  -2.143  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.928  -2.181  -2.411  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.628  -4.471  -2.106  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.968  -5.615  -2.377  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.670  -6.832  -2.393  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.017  -6.913  -2.144  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.656  -5.710  -1.868  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.007  -4.510  -1.846  0.00  0.00           C+0
HETATM   58  H   UNK     0      -4.260   5.742   1.524  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.006   5.817   3.289  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.777   2.946   4.213  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.084   3.446   4.517  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.749   1.983   1.906  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.249   1.484   2.727  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.828   0.004   0.974  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.846   1.326  -0.286  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.397   0.429   1.336  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.476   1.841   0.277  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.915   0.633  -1.645  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.868  -1.281  -1.183  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.589  -0.339  -0.942  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.418   0.750  -2.337  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.482   1.658   0.634  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.276   2.832  -1.932  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.282   2.664  -1.606  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.018   3.085   1.323  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.453   3.609   0.418  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.180   4.824   1.046  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.732   6.777  -0.631  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.560   7.822  -3.002  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.484   7.491  -4.424  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.113   5.700  -3.944  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.798   4.287  -2.013  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.106   2.323  -0.265  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.354  -1.561  -0.736  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.063  -1.483   0.895  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.449  -2.761  -0.634  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.799  -1.282  -1.591  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.258  -0.468   0.027  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.267  -1.064   3.659  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.108   0.940   2.145  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.011  -0.760   1.143  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.562  -0.464   2.787  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.874  -2.992   0.270  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.883  -5.288   0.229  0.00  0.00           H+0
HETATM   95  H   UNK     0      11.025  -6.074   2.264  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.165  -4.588   4.270  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.152  -2.352   4.270  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.414  -0.845  -1.112  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.298  -3.657  -0.824  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.086  -4.660   1.389  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.292  -3.195  -3.042  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.201  -1.658  -1.629  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.870  -5.635  -2.589  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.115  -7.724  -2.615  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.552  -7.850  -2.142  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.733  -5.708  -1.654  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.540  -3.558  -1.631  0.00  0.00           H+0
CONECT    1    2   58   59                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   60   61                                                  
CONECT    4    2    5                                                       
CONECT    5    4    6   62   63                                             
CONECT    6    5    7   64   65                                             
CONECT    7    6    8   66   67                                             
CONECT    8    7    9   43   68                                             
CONECT    9    8   10   69                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   70   71                                             
CONECT   13   12   14   15   72                                             
CONECT   14   13   73                                                       
CONECT   15   13   16   26   74                                             
CONECT   16   15   17   75   76                                             
CONECT   17   16   18   25                                                  
CONECT   18   17   19   77                                                  
CONECT   19   18   20   78                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   79                                                  
CONECT   22   21   23   80                                                  
CONECT   23   22   24   81                                                  
CONECT   24   23   25   82                                                  
CONECT   25   24   17   20                                                  
CONECT   26   15   27   83                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   84   85                                             
CONECT   30   29   31   86   87                                             
CONECT   31   30   32   88                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   89                                             
CONECT   35   34   90                                                       
CONECT   36   34   37   91   92                                             
CONECT   37   36   38   42                                                  
CONECT   38   37   39   93                                                  
CONECT   39   38   40   94                                                  
CONECT   40   39   41   95                                                  
CONECT   41   40   42   96                                                  
CONECT   42   41   37   97                                                  
CONECT   43    8   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   98                                                  
CONECT   46   45   47   50   99                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47  100                                                       
CONECT   50   46   51   52  101                                             
CONECT   51   50  102                                                       
CONECT   52   50   53   57                                                  
CONECT   53   52   54  103                                                  
CONECT   54   53   55  104                                                  
CONECT   55   54   56  105                                                  
CONECT   56   55   57  106                                                  
CONECT   57   56   52  107                                                  
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   26                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   51                                                            
CONECT  103   53                                                            
CONECT  104   54                                                            
CONECT  105   55                                                            
CONECT  106   56                                                            
CONECT  107   57                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  220    0
END

RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   -4.3085    5.3063    2.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    3.9645    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9061    3.4068    3.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612    3.2788    1.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558    1.9252    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    0.9804    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    0.8111    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602   -0.0613   -0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1977   -0.2783   -1.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.7147   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    1.9231   -0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    0.6448   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.7617   -0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1145    2.9370   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    2.0818   -0.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3929    3.3941    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    4.4971   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    5.1152    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    6.1336   -0.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    6.2010   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    7.0139   -2.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    6.8602   -3.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    5.8570   -3.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.0340   -2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    5.1864   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    1.2380   -0.4505 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    0.3442   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.7817   -0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.1192   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5347   -1.6202    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -2.5224    2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125   -0.9326    2.5926 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2526    0.4642    2.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9192   -1.1867    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502   -2.5498    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5868   -5.0942    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6430   -4.2575    3.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082   -3.0018    3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2163   -2.9297   -0.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9751   -3.1861    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671   -2.3634    1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6413   -4.3868    0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365   -3.1411   -2.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.6275   -4.4715   -2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9683   -5.6154   -2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699   -6.8323   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7994   -1.2816   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -0.4679    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0247   -6.0742    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1652   -4.5880    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0862   -4.6601    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5515   -7.8499   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5398   -3.5581   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3R)-2-{[(2R)-5-carbamimidamido-2-{[(3S,4R)-4-[(3-{[(2R)-1,2-dihydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene)amino]-1,3-dihydroxy-5-(1H-indol-3-yl)pentylidene]amino}-1-hydroxypentylidene]amino}-3-hydroxy-3-phenylpropanoate	Generator

Chemical Formula

C₄₀H₅₀N₈O₉

Average Mass

786.8870 Da

Monoisotopic Mass

786.37008 Da

IUPAC Name

(2R,3R)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(3S,4R)-3-hydroxy-4-{3-[(2R)-2-hydroxy-3-phenylpropanamido]propanamido}-5-(1H-indol-3-yl)pentanamido]pentanamido]-3-hydroxy-3-phenylpropanoic acid

Traditional Name

(2R,3R)-2-[(2R)-5-[(diaminomethylidene)amino]-2-[(3S,4R)-3-hydroxy-4-{3-[(2R)-2-hydroxy-3-phenylpropanamido]propanamido}-5-(1H-indol-3-yl)pentanamido]pentanamido]-3-hydroxy-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCC[C@@H](NC(=O)C[C@H](O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)[C@H](O)CC1=CC=CC=C1)C(=O)N[C@H]([C@H](O)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C40H50N8O9/c41-40(42)44-18-9-16-29(37(54)48-35(39(56)57)36(53)25-12-5-2-6-13-25)46-34(52)22-31(49)30(21-26-23-45-28-15-8-7-14-27(26)28)47-33(51)17-19-43-38(55)32(50)20-24-10-3-1-4-11-24/h1-8,10-15,23,29-32,35-36,45,49-50,53H,9,16-22H2,(H,43,55)(H,46,52)(H,47,51)(H,48,54)(H,56,57)(H4,41,42,44)/t29-,30-,31+,32-,35-,36-/m1/s1

InChI Key

WUXSZVRSSSITPJ-LHXUXNRLSA-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
Microcystis aeruginosa NIES-87	NPAtlas	10987919

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	0.84	ALOGPS
logP	-2	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	10.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	294.58 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	208.11 m³·mol⁻¹	ChemAxon
Polarizability	84.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000355

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8756497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10581118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ishida K, Murakami M: Kasumigamide, an antialgal peptide from the cyanobacterium Microcystis aeruginosa. J Org Chem. 2000 Sep 22;65(19):5898-900. doi: 10.1021/jo991918f. [PubMed:10987919 ]

Showing NP-Card for Kasumigamide (NP0003420)

MOL for NP0003420 (Kasumigamide)

3D MOL for NP0003420 (Kasumigamide)

3D SDF for NP0003420 (Kasumigamide)

3D-SDF for NP0003420 (Kasumigamide)

PDB for NP0003420 (Kasumigamide)

3D PDB for NP0003420 (Kasumigamide)

SMILES for NP0003420 (Kasumigamide)

INCHI for NP0003420 (Kasumigamide)

Structure for NP0003420 (Kasumigamide)

3D Structure for NP0003420 (Kasumigamide)