NP-MRD: Showing NP-Card for Aeruginosin IN652 (NP0011860)

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Record Information

Version

2.0

Created at

2021-01-05 21:25:17 UTC

Updated at

2021-07-15 17:10:09 UTC

NP-MRD ID

NP0011860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin IN652

Provided By

NPAtlas

Description

Aeruginosin IN652 is found in Microcystis. Aeruginosin IN652 was first documented in 2013 (PMID: 23777401). Based on a literature review very few articles have been published on (2S,3aS,6R,7aS)-1-[(2R)-2-{[(2R)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl]-N-(4-carbamimidamidobutyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121563D          

 87 89  0  0  0  0            999 V2000
   -4.6004   -4.0094   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -2.8648    0.1023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5136   -1.6826    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -2.7234   -0.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5920   -1.7301   -0.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1273   -0.3492   -0.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.5650   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.2586   -2.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    1.9364   -1.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2408    2.7493   -2.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    2.4812   -0.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6353    3.8742   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    4.9625   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    6.2284   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    6.4539   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    7.7570    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    5.3418    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448    5.5645    1.0450 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    4.0656    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.8567    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -0.6218    0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -2.8288    0.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -2.3532    1.4598 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9497   -1.0216    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.6753   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -0.1422    1.9480 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    1.1725    1.6171 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1370    1.1296    0.6154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6872    2.4787    0.2573 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2549    3.2241    1.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7513    4.4947    0.9703 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    5.4611    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    6.6968    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    5.2475    0.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -3.3741    1.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8932   -4.5167    0.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2360   -4.7630   -0.9216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3842   -5.8981   -1.4564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0619   -5.3777   -1.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8799   -6.3851   -1.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -5.1762   -0.0165 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4085   -4.2203    0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6869   -3.9886   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -4.9949   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5980   -3.7687    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   -3.2603    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -1.1018   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595   -2.0600    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307   -1.0993    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -3.6978   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   -2.4033   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -1.7468   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -0.0743   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    1.8965   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    2.6410   -3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    2.5636   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    1.9090    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    4.7848   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    7.1108   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    7.9312    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    3.1984    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.3872    2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -0.4865    2.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    1.7418    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    1.6587    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    0.6882   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.5203    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    3.0886   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    2.2815   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    3.3459    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    2.6287    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    7.0710   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    7.3136    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    5.3744   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    4.9609    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871   -2.8856    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -3.6614    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -5.4530    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -5.0948   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -3.9309   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -6.2467   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -6.6947   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -4.4528   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -7.0532   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -5.0733    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -6.2069    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -4.4589    1.8250 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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 19 12  1  0  0  0  0
 42 22  1  0  0  0  0
 42 36  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  6  0  0  0
  6 53  1  0  0  0  0
  9 54  1  1  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 13 58  1  0  0  0  0
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 16 60  1  0  0  0  0
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 33 72  1  0  0  0  0
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 40 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 42 87  1  1  0  0  0
M  END

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
   -4.6004   -4.0094   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -2.8648    0.1023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5136   -1.6826    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -2.7234   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -1.7301   -0.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1273   -0.3492   -0.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.5650   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.2586   -2.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4312    6.2284   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    6.4539   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4602   -2.3532    1.4598 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0267    1.1725    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0839   -2.3872    2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -0.4865    2.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    1.7418    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    1.6587    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    0.6882   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.5203    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    3.0886   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    2.2815   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    3.3459    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    2.6287    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    7.0710   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    7.3136    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    5.3744   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    4.9609    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871   -2.8856    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -3.6614    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -5.4530    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -5.0948   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -3.9309   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -6.2467   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -6.6947   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -4.4528   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -7.0532   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -5.0733    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -6.2069    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -4.4589    1.8250 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 23 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 19 12  1  0
 42 22  1  0
 42 36  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  6
  6 53  1  0
  9 54  1  1
 10 55  1  0
 11 56  1  0
 11 57  1  0
 13 58  1  0
 14 59  1  0
 16 60  1  0
 19 61  1  0
 23 62  1  1
 26 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  1
 37 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  6
 40 84  1  0
 41 85  1  0
 41 86  1  0
 42 87  1  1
M  END


  Mrv1652307012121563D          

 87 89  0  0  0  0            999 V2000
   -4.6004   -4.0094   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -2.8648    0.1023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5136   -1.6826    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -2.7234   -0.9939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5920   -1.7301   -0.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1273   -0.3492   -0.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.5650   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.2586   -2.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    1.9364   -1.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2408    2.7493   -2.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    2.4812   -0.4792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6353    3.8742   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    4.9625   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    6.2284   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    6.4539   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    7.7570    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    5.3418    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448    5.5645    1.0450 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    4.0656    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.8567    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -0.6218    0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -2.8288    0.6013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -2.3532    1.4598 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9497   -1.0216    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.6753   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -0.1422    1.9480 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    1.1725    1.6171 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1370    1.1296    0.6154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6872    2.4787    0.2573 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2549    3.2241    1.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7513    4.4947    0.9703 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    5.4611    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    6.6968    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    5.2475    0.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -3.3741    1.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8932   -4.5167    0.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2360   -4.7630   -0.9216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3842   -5.8981   -1.4564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0619   -5.3777   -1.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8799   -6.3851   -1.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -5.1762   -0.0165 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4085   -4.2203    0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6869   -3.9886   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -4.9949   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5980   -3.7687    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509   -3.2603    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -1.1018   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595   -2.0600    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307   -1.0993    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -3.6978   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439   -2.4033   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -1.7468   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -0.0743   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    1.8965   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    2.6410   -3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    2.5636   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    1.9090    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    4.7848   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    7.1108   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    7.9312    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    3.1984    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.3872    2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -0.4865    2.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    1.7418    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    1.6587    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    0.6882   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.5203    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    3.0886   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    2.2815   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    3.3459    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    2.6287    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    7.0710   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762    7.3136    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    5.3744   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    4.9609    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871   -2.8856    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -3.6614    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -5.4530    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -5.0948   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -3.9309   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -6.2467   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -6.6947   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -4.4528   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -7.0532   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -5.0733    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -6.2069    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -4.4589    1.8250 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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 19 12  1  0  0  0  0
 42 22  1  0  0  0  0
 42 36  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  6  0  0  0
  6 53  1  0  0  0  0
  9 54  1  1  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 59  1  0  0  0  0
 16 60  1  0  0  0  0
 19 61  1  0  0  0  0
 23 62  1  1  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  1  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  6  0  0  0
 40 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 42 87  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0011860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1Br)C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[C@@]([H])(C(=O)N1[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]12[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H45BrN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t18-,19+,21+,22-,23-,25+/m0/s1

> <INCHI_KEY>
HVTUJLWYHRJFCH-JDAMQYKPSA-N

> <FORMULA>
C29H45BrN6O6

> <MOLECULAR_WEIGHT>
653.619

> <EXACT_MASS>
652.258396

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.50325179941437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6R,7aS)-1-[(2R)-2-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-octahydro-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.41863685669092116

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.265534754798912

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.12143648901666

> <JCHEM_PKA_STRONGEST_BASIC>
11.238104710712637

> <JCHEM_POLAR_SURFACE_AREA>
203.6

> <JCHEM_REFRACTIVITY>
161.4596

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6R,7aS)-1-[(2R)-2-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-octahydroindole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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                                  
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HETATM    3  C   UNK     0      -4.514  -1.683   0.386  0.00  0.00           C+0
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HETATM   85  H   UNK     0      -1.486  -5.073   0.121  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.194  -6.207   0.452  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.272  -4.459   1.825  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4   46                                             
CONECT    3    2   47   48   49                                             
CONECT    4    2    5   50   51                                             
CONECT    5    4    6   20   52                                             
CONECT    6    5    7   53                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   54                                             
CONECT   10    9   55                                                       
CONECT   11    9   12   56   57                                             
CONECT   12   11   13   19                                                  
CONECT   13   12   14   58                                                  
CONECT   14   13   15   59                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   60                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   61                                                  
CONECT   20    5   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   42                                                  
CONECT   23   22   24   35   62                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   63                                                  
CONECT   27   26   28   64   65                                             
CONECT   28   27   29   66   67                                             
CONECT   29   28   30   68   69                                             
CONECT   30   29   31   70   71                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   72   73                                                  
CONECT   34   32   74   75                                                  
CONECT   35   23   36   76   77                                             
CONECT   36   35   37   42   78                                             
CONECT   37   36   38   79   80                                             
CONECT   38   37   39   81   82                                             
CONECT   39   38   40   41   83                                             
CONECT   40   39   84                                                       
CONECT   41   39   42   85   86                                             
CONECT   42   41   22   36   87                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   19                                                            
CONECT   62   23                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  178    0
END

RDKit          3D

87 89  0  0  0  0  0  0  0  0999 V2000
   -4.6004   -4.0094   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -2.8648    0.1023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5136   -1.6826    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -2.7234   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -1.7301   -0.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1273   -0.3492   -0.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    0.5650   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.2586   -2.9832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    1.9364   -1.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2408    2.7493   -2.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    2.4812   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    3.8742   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    4.9625   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    6.2284   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    6.4539   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    7.7570    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1448    5.5645    1.0450 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    4.0656    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0267    1.1725    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 87  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3AS,6R,7as)-1-[(2R)-2-{[(2R)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl]-N-(4-carbamimidamidobutyl)-6-hydroxy-octahydro-1H-indole-2-carboximidate	Generator
Aeruginosin in652	MeSH

Chemical Formula

C₂₉H₄₅BrN₆O₆

Average Mass

653.6190 Da

Monoisotopic Mass

652.25840 Da

IUPAC Name

(2S,3aS,6R,7aS)-1-[(2R)-2-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-octahydro-1H-indole-2-carboxamide

Traditional Name

(2S,3aS,6R,7aS)-1-[(2R)-2-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-octahydroindole-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H](NC(=O)[C@H](O)CC1=CC(Br)=C(O)C=C1)C(=O)N1[C@H]2C[C@H](O)CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N

InChI Identifier

InChI=1S/C29H45BrN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t18-,19+,21+,22-,23-,25+/m0/s1

InChI Key

HVTUJLWYHRJFCH-JDAMQYKPSA-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	NPAtlas	23777401

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	1.3	ALOGPS
logP	0.42	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.12	ChemAxon
pKa (Strongest Basic)	11.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	161.46 m³·mol⁻¹	ChemAxon
Polarizability	66.5 Å³	ChemAxon
Number of Rings	3	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

NPA010660

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30827950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71726250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Elkobi-Peer S, Singh RK, Mohapatra TM, Tiwari SP, Carmeli S: Aeruginosins from a Microcystis sp. bloom material collected in Varanasi, India. J Nat Prod. 2013 Jun 28;76(6):1187-90. doi: 10.1021/np4001152. Epub 2013 Jun 18. [PubMed:23777401 ]

Showing NP-Card for Aeruginosin IN652 (NP0011860)

MOL for NP0011860 (Aeruginosin IN652)

3D MOL for NP0011860 (Aeruginosin IN652)

3D SDF for NP0011860 (Aeruginosin IN652)

3D-SDF for NP0011860 (Aeruginosin IN652)

PDB for NP0011860 (Aeruginosin IN652)

3D PDB for NP0011860 (Aeruginosin IN652)

SMILES for NP0011860 (Aeruginosin IN652)

INCHI for NP0011860 (Aeruginosin IN652)

Structure for NP0011860 (Aeruginosin IN652)

3D Structure for NP0011860 (Aeruginosin IN652)