NP-MRD: Showing NP-Card for Melinacidin IV (NP0023271)

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Record Information

Version

2.0

Created at

2021-01-06 08:22:42 UTC

Updated at

2021-07-15 17:41:18 UTC

NP-MRD ID

NP0023271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melinacidin IV

Provided By

NPAtlas

Description

Melinacidin IV is found in Acrostalagmus and Acrostalagmus cinnabarinus var. melinacidinus.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108173D          

 76 85  0  0  0  0            999 V2000
    3.6381    0.6622    4.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.0761    2.8678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -0.8458    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.3668    3.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.2266    1.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4637   -2.2849    0.7182 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -1.0948    1.3303 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    0.4674    1.7984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.5545    2.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0980    1.8864    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    0.7620    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.6600   -0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.0377    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.3254   -0.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5489    0.7163   -1.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -0.5599   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -0.7796   -2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -2.0407   -3.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -3.0786   -2.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -2.8615   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -1.6015   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -1.0437   -0.5335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0141   -1.0098   -0.8928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6897   -2.2436   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -3.3469   -2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -4.3449   -2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -4.3088   -1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -3.2230   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -2.1880   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.9618   -0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -0.5683    0.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9431    0.8550    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.9375    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    1.9731    2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    3.1039    0.8283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6843    3.6852    1.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8306    4.2338    2.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    4.2273   -0.1203 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    2.7950   -1.4956 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.2607   -1.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3670    1.6900   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939    1.3141   -2.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    2.5150   -0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636    2.8300   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    0.0754   -1.8696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6885    0.3526   -2.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.6175    0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0385   -0.8744    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.7586    4.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    0.2342    4.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.3367    4.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    1.3353    2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422    2.5037    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682    2.8472    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    1.0277    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    1.6429   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    0.0735   -3.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -2.1963   -3.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -4.0680   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -3.7240   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -3.4202   -2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -5.2128   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -5.0952   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -3.1699   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026   -0.4142   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -1.1013    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    4.5161    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    2.9413    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    4.6120    3.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321    3.9387   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    2.3229    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312    2.4762   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -0.2960   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    1.2859   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -2.6804    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.0003    2.0220 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
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 22 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8  2  1  0  0  0  0
 22 14  1  0  0  0  0
 31 23  1  0  0  0  0
 40 32  1  0  0  0  0
 13  5  1  0  0  0  0
 21 16  1  0  0  0  0
 45 23  1  0  0  0  0
 47  5  1  0  0  0  0
 29 24  1  0  0  0  0
 43 35  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 14 55  1  1  0  0  0
 15 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  1  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
 44 70  1  0  0  0  0
 44 71  1  0  0  0  0
 44 72  1  0  0  0  0
 45 73  1  6  0  0  0
 46 74  1  0  0  0  0
 47 75  1  6  0  0  0
 48 76  1  0  0  0  0
M  END

     RDKit          3D

 76 85  0  0  0  0  0  0  0  0999 V2000
    3.6381    0.6622    4.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.0761    2.8678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -0.8458    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.3668    3.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.2266    1.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4637   -2.2849    0.7182 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -1.0948    1.3303 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    0.4674    1.7984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.5545    2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    1.8864    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    0.7620    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.6600   -0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.0377    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.3254   -0.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5489    0.7163   -1.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -0.5599   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -0.7796   -2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -2.0407   -3.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -3.0786   -2.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -2.8615   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -1.6015   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -1.0437   -0.5335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0141   -1.0098   -0.8928 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9431    0.8550    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.9375    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    1.9731    2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    3.1039    0.8283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6843    3.6852    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    4.2338    2.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    4.2273   -0.1203 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    2.7950   -1.4956 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.2607   -1.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3670    1.6900   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7170    2.3229    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312    2.4762   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -0.2960   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    1.2859   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -2.6804    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.0003    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  1
 36 37  1  0
 35 38  1  0
 38 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 40 45  1  0
 45 46  1  0
 22 47  1  0
 47 48  1  0
  8  2  1  0
 22 14  1  0
 31 23  1  0
 40 32  1  0
 13  5  1  0
 21 16  1  0
 45 23  1  0
 47  5  1  0
 29 24  1  0
 43 35  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 14 55  1  1
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  1
 36 67  1  0
 36 68  1  0
 37 69  1  0
 44 70  1  0
 44 71  1  0
 44 72  1  0
 45 73  1  6
 46 74  1  0
 47 75  1  6
 48 76  1  0
M  END


  Mrv1652307042108173D          

 76 85  0  0  0  0            999 V2000
    3.6381    0.6622    4.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.0761    2.8678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -0.8458    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.3668    3.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.2266    1.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4637   -2.2849    0.7182 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -1.0948    1.3303 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    0.4674    1.7984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.5545    2.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0980    1.8864    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    0.7620    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.6600   -0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.0377    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.3254   -0.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5489    0.7163   -1.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -0.5599   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -0.7796   -2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -2.0407   -3.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -3.0786   -2.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -2.8615   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -1.6015   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -1.0437   -0.5335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0141   -1.0098   -0.8928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6897   -2.2436   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -3.3469   -2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -4.3449   -2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -4.3088   -1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -3.2230   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -2.1880   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.9618   -0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -0.5683    0.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9431    0.8550    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.9375    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    1.9731    2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    3.1039    0.8283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6843    3.6852    1.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8306    4.2338    2.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    4.2273   -0.1203 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    2.7950   -1.4956 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.2607   -1.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3670    1.6900   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939    1.3141   -2.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    2.5150   -0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636    2.8300   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    0.0754   -1.8696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6885    0.3526   -2.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.6175    0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0385   -0.8744    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.7586    4.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    0.2342    4.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.3367    4.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    1.3353    2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422    2.5037    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682    2.8472    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    1.0277    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    1.6429   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    0.0735   -3.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -2.1963   -3.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -4.0680   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -3.7240   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -3.4202   -2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -5.2128   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -5.0952   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -3.1699   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026   -0.4142   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -1.1013    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    4.5161    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    2.9413    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    4.6120    3.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321    3.9387   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    2.3229    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312    2.4762   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -0.2960   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    1.2859   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -2.6804    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.0003    2.0220 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
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 22 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8  2  1  0  0  0  0
 22 14  1  0  0  0  0
 31 23  1  0  0  0  0
 40 32  1  0  0  0  0
 13  5  1  0  0  0  0
 21 16  1  0  0  0  0
 45 23  1  0  0  0  0
 47  5  1  0  0  0  0
 29 24  1  0  0  0  0
 43 35  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 14 55  1  1  0  0  0
 15 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  1  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
 44 70  1  0  0  0  0
 44 71  1  0  0  0  0
 44 72  1  0  0  0  0
 45 73  1  6  0  0  0
 46 74  1  0  0  0  0
 47 75  1  6  0  0  0
 48 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]12SS[C@@]3(N(C1=O)[C@@]1([H])N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@]1([C@]3([H])O[H])[C@@]13C4=C([H])C([H])=C([H])C([H])=C4N([H])[C@]1([H])N1C(=O)[C@@]4(SS[C@]1(C(=O)N4C([H])([H])[H])[C@@]3([H])O[H])C([H])([H])O[H])C(=O)N2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O8S4/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26+,27+,28+,29-,30+/m0/s1

> <INCHI_KEY>
VGJIEAUSEFTEPX-XCEHCWEDSA-N

> <FORMULA>
C30H28N6O8S4

> <MOLECULAR_WEIGHT>
728.83

> <EXACT_MASS>
728.085146582

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
68.59955178459332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1R,2S,3S,11R,14R)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.884699141333334

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.31858339103223

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.783002757460306

> <JCHEM_PKA_STRONGEST_BASIC>
2.229923937710135

> <JCHEM_POLAR_SURFACE_AREA>
186.22

> <JCHEM_REFRACTIVITY>
179.7988

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1R,2S,3S,11R,14R)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 85  0  0  0  0  0  0  0  0999 V2000
    3.6381    0.6622    4.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.0761    2.8678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -0.8458    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.3668    3.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.2266    1.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4637   -2.2849    0.7182 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -1.0948    1.3303 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    0.4674    1.7984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.5545    2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    1.8864    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    0.7620    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.6600   -0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.0377    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.3254   -0.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5489    0.7163   -1.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -0.5599   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -0.7796   -2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -2.0407   -3.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -3.0786   -2.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -2.8615   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -1.6015   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -1.0437   -0.5335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0141   -1.0098   -0.8928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6897   -2.2436   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -3.3469   -2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -4.3449   -2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -4.3088   -1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -3.2230   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -2.1880   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.9618   -0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -0.5683    0.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9431    0.8550    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.9375    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    1.9731    2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    3.1039    0.8283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6843    3.6852    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    4.2338    2.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    4.2273   -0.1203 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    2.7950   -1.4956 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.2607   -1.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3670    1.6900   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939    1.3141   -2.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    2.5150   -0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636    2.8300   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    0.0754   -1.8696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6885    0.3526   -2.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.6175    0.8755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0385   -0.8744    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.7586    4.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    0.2342    4.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.3367    4.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414    1.3353    2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422    2.5037    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682    2.8472    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    1.0277    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    1.6429   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    0.0735   -3.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -2.1963   -3.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -4.0680   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -3.7240   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -3.4202   -2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -5.2128   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -5.0952   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -3.1699   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026   -0.4142   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -1.1013    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    4.5161    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    2.9413    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    4.6120    3.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321    3.9387   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170    2.3229    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312    2.4762   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646   -0.2960   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    1.2859   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -2.6804    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.0003    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 22 21  1  6
 22 23  1  0
 23 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  1
 36 37  1  0
 35 38  1  0
 38 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 40 45  1  0
 45 46  1  0
 22 47  1  0
 47 48  1  0
  8  2  1  0
 22 14  1  0
 31 23  1  0
 40 32  1  0
 13  5  1  0
 21 16  1  0
 45 23  1  0
 47  5  1  0
 29 24  1  0
 43 35  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 14 55  1  1
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  1
 36 67  1  0
 36 68  1  0
 37 69  1  0
 44 70  1  0
 44 71  1  0
 44 72  1  0
 45 73  1  6
 46 74  1  0
 47 75  1  6
 48 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       3.638   0.662   4.173  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.419   0.076   2.868  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.381  -0.846   2.595  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.664  -1.367   3.455  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.123  -1.227   1.154  0.00  0.00           C+0
HETATM    6  S   UNK     0       3.464  -2.285   0.718  0.00  0.00           S+0
HETATM    7  S   UNK     0       5.182  -1.095   1.330  0.00  0.00           S+0
HETATM    8  C   UNK     0       4.321   0.467   1.798  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.252   1.555   2.122  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.098   1.886   1.046  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.430   0.762   0.617  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.832   1.660  -0.161  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.245   0.038   0.465  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.017   0.325  -0.289  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.549   0.716  -1.595  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.054  -0.560  -2.066  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.067  -0.780  -2.963  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.548  -2.041  -3.258  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.939  -3.079  -2.585  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.934  -2.861  -1.698  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.444  -1.601  -1.401  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.395  -1.044  -0.534  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.014  -1.010  -0.893  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.690  -2.244  -1.367  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.272  -3.347  -2.114  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.171  -4.345  -2.385  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.479  -4.309  -1.952  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.897  -3.223  -1.220  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.998  -2.188  -0.929  0.00  0.00           C+0
HETATM   30  N   UNK     0      -3.239  -0.962  -0.265  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.918  -0.568   0.225  0.00  0.00           C+0
HETATM   32  N   UNK     0      -1.943   0.855   0.280  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.062   1.938   1.188  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.462   1.973   2.260  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.967   3.104   0.828  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.684   3.685   1.949  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.831   4.234   2.904  0.00  0.00           O+0
HETATM   38  S   UNK     0      -1.901   4.227  -0.120  0.00  0.00           S+0
HETATM   39  S   UNK     0      -1.048   2.795  -1.496  0.00  0.00           S+0
HETATM   40  C   UNK     0      -1.914   1.261  -1.122  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.367   1.690  -1.264  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.994   1.314  -2.244  0.00  0.00           O+0
HETATM   43  N   UNK     0      -3.857   2.515  -0.198  0.00  0.00           N+0
HETATM   44  C   UNK     0      -5.264   2.830  -0.052  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.501   0.075  -1.870  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.689   0.353  -2.905  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.716  -1.617   0.876  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.039  -0.874   1.876  0.00  0.00           O+0
HETATM   49  H   UNK     0       3.640   1.759   4.163  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.596   0.234   4.559  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.861   0.337   4.901  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.941   1.335   2.962  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.742   2.504   2.382  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.268   2.847   0.983  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.475   1.028   0.262  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.560   1.643  -2.028  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.536   0.074  -3.489  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.343  -2.196  -3.965  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.327  -4.068  -2.824  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.525  -3.724  -1.194  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.306  -3.420  -2.525  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.839  -5.213  -2.971  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.165  -5.095  -2.170  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.901  -3.170  -0.876  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.103  -0.414  -0.114  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.859  -1.101   1.171  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.342   4.516   1.621  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.343   2.941   2.439  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.365   4.612   3.650  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.432   3.939  -0.013  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.717   2.323   0.829  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.831   2.476  -0.949  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.465  -0.296  -2.365  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.703   1.286  -3.165  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.539  -2.680   0.921  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.426   0.000   2.022  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11    2                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   54                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14    5                                                  
CONECT   14   13   15   22   55                                             
CONECT   15   14   16   56                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   57                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20   59                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   23   47   14                                             
CONECT   23   22   24   31   45                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   61                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26   28   63                                                  
CONECT   28   27   29   64                                                  
CONECT   29   28   30   24                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   32   23   66                                             
CONECT   32   31   33   40                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38   43                                             
CONECT   36   35   37   67   68                                             
CONECT   37   36   69                                                       
CONECT   38   35   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45   32                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   35                                                  
CONECT   44   43   70   71   72                                             
CONECT   45   40   46   23   73                                             
CONECT   46   45   74                                                       
CONECT   47   22   48    5   75                                             
CONECT   48   47   76                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   36                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   44                                                            
CONECT   71   44                                                            
CONECT   72   44                                                            
CONECT   73   45                                                            
CONECT   74   46                                                            
CONECT   75   47                                                            
CONECT   76   48                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  170    0
END

RDKit          3D

76 85  0  0  0  0  0  0  0  0999 V2000
    3.6381    0.6622    4.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.0761    2.8678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -0.8458    2.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.3668    3.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.2266    1.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4637   -2.2849    0.7182 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -1.0948    1.3303 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    0.4674    1.7984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.5545    2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    1.8864    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    0.7620    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.6600   -0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.0377    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.3254   -0.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5489    0.7163   -1.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -0.5599   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -0.7796   -2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -2.0407   -3.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -3.0786   -2.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -2.8615   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -1.6015   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -1.0437   -0.5335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0141   -1.0098   -0.8928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6897   -2.2436   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -3.3469   -2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -4.3449   -2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -4.3088   -1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -3.2230   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -2.1880   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -0.9618   -0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -0.5683    0.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈N₆O₈S₄

Average Mass

728.8300 Da

Monoisotopic Mass

728.08515 Da

IUPAC Name

(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1R,2S,3S,11R,14R)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1C(=O)C23SSC1(CO)C(=O)N2[C@H]1NC2=CC=CC=C2C1([C@@H]3O)[C@]12[C@H](O)C34SS[C@@](CO)(N(C)C3=O)C(=O)N4[C@H]1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C30H28N6O8S4/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25+,26?,27+,28?,29?,30?/m0/s1

InChI Key

VGJIEAUSEFTEPX-XCEHCWEDSA-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
Acrostalagmus	NPAtlas	885807
Acrostalagmus cinnabarinus var. melinacidinus	Fungi	KNApSAcK

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	1.57	ALOGPS
logP	0.88	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	2.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	179.8 m³·mol⁻¹	ChemAxon
Polarizability	68.6 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Melinacidin IV (NP0023271)

MOL for NP0023271 (Melinacidin IV)

3D MOL for NP0023271 (Melinacidin IV)

3D SDF for NP0023271 (Melinacidin IV)

3D-SDF for NP0023271 (Melinacidin IV)

PDB for NP0023271 (Melinacidin IV)

3D PDB for NP0023271 (Melinacidin IV)

SMILES for NP0023271 (Melinacidin IV)

INCHI for NP0023271 (Melinacidin IV)

Structure for NP0023271 (Melinacidin IV)

3D Structure for NP0023271 (Melinacidin IV)