Np mrd loader

Showing NP-Card for Diperamycin (NP0001564)

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Record Information
Version2.0
Created at2020-09-22 23:34:35 UTC
Updated at2021-08-10 02:55:16 UTC
NP-MRD IDNP0001564
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiperamycin
Provided ByNPAtlasNPAtlas Logo
DescriptionDiperamycin belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Diperamycin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Diperamycin is found in Streptomyces and Streptomyces griseoaurantiacus. Diperamycin was first documented in 1998 (PMID: 10048567). Based on a literature review very few articles have been published on diperamycin.
Structure
Data?1628564116
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0001564 (Diperamycin)


  Mrv1652307012117043D          

124127  0  0  0  0            999 V2000
   12.1668    2.4403    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    1.2490    1.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8873    0.8804    1.8128 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0382    0.5729    0.6194 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6208    0.1740    0.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174   -0.0897   -0.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5021   -0.5087   -0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9312   -0.7357   -1.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6291   -1.4716   -1.3382 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7248   -0.6188   -0.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1056    0.2588   -1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -1.5283   -0.0381 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0289   -2.5878    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -2.1762   -1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.8305    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -0.1757    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.8151   -0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -0.1166    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1756   -0.9795    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.6629    1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -2.0603   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -3.2661    0.6314 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1807   -4.3815    0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6684   -4.1955   -1.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8142   -3.5481   -1.9628 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1616   -1.4145   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.1322   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6538    1.7305    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8449    2.1244    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403    2.5821    1.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752    3.6122    1.8448 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2822    3.7070    2.9757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6960    2.3531    3.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8443    1.8205    2.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2761    2.4142    0.9319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6118    3.6135    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    4.5437    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    3.9980    0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9457    3.6146    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0001564 (Diperamycin)

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
   12.1668    2.4403    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    1.2490    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873    0.8804    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0382    0.5729    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    0.1740    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.0897   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021   -0.5087   -0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9312   -0.7357   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -1.4716   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -0.6188   -0.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1056    0.2588   -1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -1.5283   -0.0381 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0289   -2.5878    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -2.1762   -1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.8305    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -0.1757    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.8151   -0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -0.1166    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1756   -0.9795    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.6629    1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -2.0603   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -3.2661    0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -4.3815    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684   -4.1955   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142   -3.5481   -1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -2.1200   -1.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1616   -1.4145   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.1322   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947   -1.7507   -2.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -1.3151   -3.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631   -2.4090   -1.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5371   -3.8915   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257   -4.6114   -2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328   -4.7282   -3.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4835   -1.8619    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -2.6406    1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9971   -0.6031    0.5808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688    0.4730   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6538    1.7305    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8449    2.1244    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403    2.5821    1.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752    3.6122    1.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822    3.7070    2.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960    2.3531    3.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443    1.8205    2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2761    2.4142    0.9319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6118    3.6135    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    4.5437    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    3.9980    0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    4.2165   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    4.2888    0.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1247    4.0092    2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    3.6146    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    4.4468   -0.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    2.2745    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    1.1889   -0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7001    1.0666   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    0.1259    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    0.3864    0.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8063    1.8195    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    2.8916    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7824    2.1247   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5031    3.2384    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9665    1.4923    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    0.3969    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0306   -0.0513    2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996    1.6966    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9495    1.4804   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130   -0.2511    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6755   -0.7656    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078    0.9193    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916    0.7315   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699   -0.9675   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046   -1.5351    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    0.2290   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6291   -1.3714   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -1.7630   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869   -2.3913   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    1.1438   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -3.3818    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -3.0805    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -2.1072    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -2.9443   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -1.3655   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    0.2594    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -3.1300    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -4.4967    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -5.3466    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -3.5816   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -5.1884   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -3.5769   -3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -4.1133   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -1.6274   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -0.3412   -3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4943   -2.1078   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6526   -4.3075   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801   -4.1075   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7190   -5.4445   -4.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -3.8088   -3.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -5.2796   -3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050   -0.4165    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409    0.1684   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451    0.6016   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4001    4.4935    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104    4.4752    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9322    4.0111    3.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    2.4814    4.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543    1.6567    3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144    0.6957    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.7883    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    1.5482    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    3.6351   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    5.4281    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    2.9881    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    4.0677    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    4.7884    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    1.4030   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    2.1000   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    0.5667   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.5739   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    0.4283    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    2.0548   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    2.4812    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551    2.0522   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
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M  END
Download

3D SDF for NP0001564 (Diperamycin)


  Mrv1652307012117043D          

124127  0  0  0  0            999 V2000
   12.1668    2.4403    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    1.2490    1.2884 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8873    0.8804    1.8128 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0382    0.5729    0.6194 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6208    0.1740    0.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174   -0.0897   -0.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5021   -0.5087   -0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9312   -0.7357   -1.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6291   -1.4716   -1.3382 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7248   -0.6188   -0.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1056    0.2588   -1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -1.5283   -0.0381 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0289   -2.5878    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -2.1762   -1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.8305    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -0.1757    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.8151   -0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -0.1166    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1756   -0.9795    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.6629    1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -2.0603   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -3.2661    0.6314 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1807   -4.3815    0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6684   -4.1955   -1.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8142   -3.5481   -1.9628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9340   -2.1200   -1.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1616   -1.4145   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.1322   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947   -1.7507   -2.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -1.3151   -3.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631   -2.4090   -1.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5371   -3.8915   -1.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8257   -4.6114   -2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1328   -4.7282   -3.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4835   -1.8619    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -2.6406    1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9971   -0.6031    0.5808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688    0.4730   -0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6538    1.7305    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8449    2.1244    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7403    2.5821    1.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752    3.6122    1.8448 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2822    3.7070    2.9757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6960    2.3531    3.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8443    1.8205    2.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2761    2.4142    0.9319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6118    3.6135    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    4.5437    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    3.9980    0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    4.2165   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    4.2888    0.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1247    4.0092    2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    3.6146    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    4.4468   -0.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    2.2745    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    1.1889   -0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7001    1.0666   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750    0.1259    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    0.3864    0.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8063    1.8195    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    2.8916    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7824    2.1247   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5031    3.2384    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9665    1.4923    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    0.3969    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0306   -0.0513    2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996    1.6966    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9495    1.4804   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130   -0.2511    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6755   -0.7656    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078    0.9193    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0916    0.7315   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699   -0.9675   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046   -1.5351    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    0.2290   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6291   -1.3714   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -1.7630   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869   -2.3913   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    1.1438   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -3.3818    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -3.0805    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -2.1072    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -2.9443   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -1.3655   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    0.2594    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -3.1300    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -4.4967    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -5.3466    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -3.5816   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -5.1884   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -3.5769   -3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -4.1133   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -1.6274   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742   -0.3412   -3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4943   -2.1078   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6526   -4.3075   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801   -4.1075   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7190   -5.4445   -4.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -3.8088   -3.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -5.2796   -3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050   -0.4165    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1409    0.1684   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4451    0.6016   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4001    4.4935    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104    4.4752    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9322    4.0111    3.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    2.4814    4.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543    1.6567    3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144    0.6957    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.7883    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    1.5482    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    3.6351   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7434    2.9881    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    4.0677    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    4.7884    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    1.4030   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    2.1000   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    0.5667   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.5739   -2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    0.4283    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    2.0548   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    2.4812    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551    2.0522   -0.1442 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
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 60124  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(O[H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@@]2(O[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H64N8O14/c1-7-8-9-10-13-25-16-17-38(55,60-23(25)3)37(5,54)36(53)42-30-24(4)59-35(52)22(2)45(56)32(49)26-14-11-18-40-43(26)29(47)20-39-31(48)28(21-58-6)46(57)33(50)27-15-12-19-41-44(27)34(30)51/h22-28,30,40-41,54-57H,7-21H2,1-6H3,(H,39,48)(H,42,53)/t22-,23+,24-,25+,26+,27-,28-,30-,37+,38-/m0/s1

> <INCHI_KEY>
IHQIMVZJVJTKSV-UHFFFAOYSA-N

> <FORMULA>
C38H64N8O14

> <MOLECULAR_WEIGHT>
856.972

> <EXACT_MASS>
856.454198773

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.1345971188795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(6S,9S,16S,17S,20S,23R)-7,21-dihydroxy-6-(methoxymethyl)-17,20-dimethyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-[(2S,5R,6R)-5-hexyl-2-hydroxy-6-methyloxan-2-yl]-2-hydroxypropanamide

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-1.1582174170000017

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.880951501323677

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.276926926076356

> <JCHEM_PKA_STRONGEST_BASIC>
4.135809393766799

> <JCHEM_POLAR_SURFACE_AREA>
289.18

> <JCHEM_REFRACTIVITY>
229.92620000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(6S,9S,16S,17S,20S,23R)-7,21-dihydroxy-6-(methoxymethyl)-17,20-dimethyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-[(2S,5R,6R)-5-hexyl-2-hydroxy-6-methyloxan-2-yl]-2-hydroxypropanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0001564 (Diperamycin)

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
   12.1668    2.4403    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    1.2490    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873    0.8804    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0382    0.5729    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    0.1740    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.0897   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021   -0.5087   -0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9312   -0.7357   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -1.4716   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -0.6188   -0.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1056    0.2588   -1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -1.5283   -0.0381 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0289   -2.5878    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -2.1762   -1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.8305    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -0.1757    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.8151   -0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -0.1166    0.4328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1756   -0.9795    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.6629    1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703   -2.0603   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -3.2661    0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -4.3815    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6684   -4.1955   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142   -3.5481   -1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -2.1200   -1.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1616   -1.4145   -1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.1322   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947   -1.7507   -2.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -1.3151   -3.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4631   -2.4090   -1.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5371   -3.8915   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257   -4.6114   -2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0001564 (Diperamycin)

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  C   UNK     0      12.167   2.440   0.381  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.264   1.249   1.288  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.887   0.880   1.813  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.038   0.573   0.619  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   0.174   0.975  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.917  -0.090  -0.341  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.502  -0.509  -0.207  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.931  -0.736  -1.609  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.629  -1.472  -1.338  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.725  -0.619  -0.491  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.106   0.259  -1.422  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.597  -1.528  -0.038  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.029  -2.588   0.914  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.158  -2.176  -1.217  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.434  -0.831   0.499  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.512  -0.176   1.589  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.131  -0.815  -0.130  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.000  -0.117   0.433  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.176  -0.980   0.691  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.818  -0.663   1.771  0.00  0.00           O+0
HETATM   21  N   UNK     0      -2.670  -2.060  -0.051  0.00  0.00           N+0
HETATM   22  N   UNK     0      -2.967  -3.266   0.631  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.181  -4.381   0.242  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.668  -4.196  -1.158  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.814  -3.548  -1.963  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.934  -2.120  -1.476  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.162  -1.415  -1.810  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.932  -0.132  -1.964  0.00  0.00           O+0
HETATM   29  N   UNK     0      -5.495  -1.751  -2.006  0.00  0.00           N+0
HETATM   30  O   UNK     0      -6.011  -1.315  -3.237  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.463  -2.409  -1.200  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.537  -3.892  -1.173  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.826  -4.611  -2.238  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.133  -4.728  -3.364  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.484  -1.862   0.225  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.995  -2.641   1.076  0.00  0.00           O+0
HETATM   37  N   UNK     0      -6.997  -0.603   0.581  0.00  0.00           N+0
HETATM   38  C   UNK     0      -7.269   0.473  -0.357  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.654   1.730   0.313  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.845   2.124   0.290  0.00  0.00           O+0
HETATM   41  N   UNK     0      -6.740   2.582   1.020  0.00  0.00           N+0
HETATM   42  N   UNK     0      -7.175   3.612   1.845  0.00  0.00           N+0
HETATM   43  C   UNK     0      -6.282   3.707   2.976  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.696   2.353   3.339  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.844   1.821   2.213  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.276   2.414   0.932  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.612   3.614   0.416  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.512   4.544   0.132  0.00  0.00           O+0
HETATM   49  N   UNK     0      -3.318   3.998   0.160  0.00  0.00           N+0
HETATM   50  O   UNK     0      -3.028   4.216  -1.205  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.143   4.289   0.926  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.125   4.009   2.368  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.946   3.615   0.297  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.156   4.447  -0.306  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.693   2.275   0.343  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.323   1.189  -0.268  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.700   1.067  -1.671  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.275   0.126   0.471  0.00  0.00           O+0
HETATM   59  C   UNK     0       5.593   0.386   0.541  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.806   1.819   0.025  0.00  0.00           C+0
HETATM   61  H   UNK     0      13.177   2.892   0.260  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.782   2.125  -0.623  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.503   3.238   0.778  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.966   1.492   2.108  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.642   0.397   0.660  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.031  -0.051   2.426  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.500   1.697   2.433  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.950   1.480  -0.011  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.513  -0.251   0.066  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.675  -0.766   1.566  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.108   0.919   1.605  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.092   0.732  -1.069  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.470  -0.968  -0.796  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.505  -1.535   0.264  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.759   0.229  -2.113  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.629  -1.371  -2.172  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.132  -1.763  -2.289  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.887  -2.391  -0.791  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.938   1.144  -1.012  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.648  -3.382   0.490  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.091  -3.080   1.295  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.476  -2.107   1.810  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.571  -2.944  -0.968  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.113  -1.365  -1.025  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.588   0.259   1.442  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.912  -3.130   1.653  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.351  -4.497   1.002  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.737  -5.347   0.256  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.768  -3.582  -1.174  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.496  -5.188  -1.622  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.468  -3.577  -3.010  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.726  -4.113  -1.881  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.021  -1.627  -1.944  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.874  -0.341  -3.209  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.494  -2.108  -1.649  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.653  -4.308  -0.560  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.380  -4.107  -0.402  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.719  -5.444  -4.056  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.043  -3.809  -3.939  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.158  -5.280  -3.280  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.205  -0.417   1.593  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.141   0.168  -1.008  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.445   0.602  -1.089  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.400   4.494   1.412  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.510   4.475   2.866  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.932   4.011   3.840  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.116   2.481   4.276  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.554   1.657   3.517  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.114   0.696   2.210  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.783   1.788   2.438  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.190   1.548   0.174  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.275   3.635  -1.450  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.932   5.428   0.865  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.743   2.988   2.609  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.153   4.068   2.779  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.556   4.788   2.923  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.381   1.403  -0.356  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.445   2.100  -2.045  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.276   0.567  -1.521  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.335   0.574  -2.392  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.989   0.428   1.604  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.136   2.055  -0.805  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.462   2.481   0.873  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.855   2.052  -0.144  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   64   65                                             
CONECT    3    2    4   66   67                                             
CONECT    4    3    5   68   69                                             
CONECT    5    4    6   70   71                                             
CONECT    6    5    7   72   73                                             
CONECT    7    6    8   59   74                                             
CONECT    8    7    9   75   76                                             
CONECT    9    8   10   77   78                                             
CONECT   10    9   11   12   58                                             
CONECT   11   10   79                                                       
CONECT   12   10   13   14   15                                             
CONECT   13   12   80   81   82                                             
CONECT   14   12   83                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   84                                                  
CONECT   18   17   19   56   85                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23   86                                                  
CONECT   23   22   24   87   88                                             
CONECT   24   23   25   89   90                                             
CONECT   25   24   26   91   92                                             
CONECT   26   25   27   21   93                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29   94                                                       
CONECT   31   29   32   35   95                                             
CONECT   32   31   33   96   97                                             
CONECT   33   32   34                                                       
CONECT   34   33   98   99  100                                             
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  101                                                  
CONECT   38   37   39  102  103                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43  104                                                  
CONECT   43   42   44  105  106                                             
CONECT   44   43   45  107  108                                             
CONECT   45   44   46  109  110                                             
CONECT   46   45   47   41  111                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49  112                                                       
CONECT   51   49   52   53  113                                             
CONECT   52   51  114  115  116                                             
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   18  117                                             
CONECT   57   56  118  119  120                                             
CONECT   58   10   59                                                       
CONECT   59   58   60    7  121                                             
CONECT   60   59  122  123  124                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    6                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    8                                                            
CONECT   77    9                                                            
CONECT   78    9                                                            
CONECT   79   11                                                            
CONECT   80   13                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   56                                                            
CONECT  118   57                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   60                                                            
CONECT  124   60                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  254    0
END
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3D PDB for NP0001564 (Diperamycin)

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SMILES for NP0001564 (Diperamycin)
[H]ON1C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(O[H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@@]2(O[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]
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INCHI for NP0001564 (Diperamycin)
InChI=1S/C38H64N8O14/c1-7-8-9-10-13-25-16-17-38(55,60-23(25)3)37(5,54)36(53)42-30-24(4)59-35(52)22(2)45(56)32(49)26-14-11-18-40-43(26)29(47)20-39-31(48)28(21-58-6)46(57)33(50)27-15-12-19-41-44(27)34(30)51/h22-28,30,40-41,54-57H,7-21H2,1-6H3,(H,39,48)(H,42,53)/t22-,23+,24-,25+,26+,27-,28-,30-,37+,38-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC38H64N8O14
Average Mass856.9720 Da
Monoisotopic Mass856.45420 Da
IUPAC Name(2S)-N-[(6S,9S,16S,17S,20S,23R)-7,21-dihydroxy-6-(methoxymethyl)-17,20-dimethyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-[(2S,5R,6R)-5-hexyl-2-hydroxy-6-methyloxan-2-yl]-2-hydroxypropanamide
Traditional Name(2S)-N-[(6S,9S,16S,17S,20S,23R)-7,21-dihydroxy-6-(methoxymethyl)-17,20-dimethyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-[(2S,5R,6R)-5-hexyl-2-hydroxy-6-methyloxan-2-yl]-2-hydroxypropanamide
CAS Registry NumberNot Available
SMILES
[H]ON1C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(O[H])C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@@]2(O[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]
InChI Identifier
InChI=1S/C38H64N8O14/c1-7-8-9-10-13-25-16-17-38(55,60-23(25)3)37(5,54)36(53)42-30-24(4)59-35(52)22(2)45(56)32(49)26-14-11-18-40-43(26)29(47)20-39-31(48)28(21-58-6)46(57)33(50)27-15-12-19-41-44(27)34(30)51/h22-28,30,40-41,54-57H,7-21H2,1-6H3,(H,39,48)(H,42,53)/t22-,23+,24-,25+,26+,27-,28-,30-,37+,38-/m0/s1
InChI KeyIHQIMVZJVJTKSV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces griseoaurantiacusLOTUS Database
Species Where Detected
Species NameSourceReference
Streptomyces griseoaurantiacus MK393-AF2KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassDepsipeptides  
Direct ParentCyclic depsipeptides  
Alternative Parents
Substituents
  • Cyclic depsipeptide
    • 

  • Macrolide lactam
    • 

  • Alpha-amino acid ester
    • 

  • Macrolactam
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • 1,2-diazinane
    • 

  • Oxane
    • 

  • Tertiary alcohol
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid hydrazide
    • 

  • Hemiacetal
    • 

  • Hydroxamic acid
    • 

  • Lactam
    • 

  • Lactone
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Organopnictogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.39ALOGPS
logP-1.2ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)7.28ChemAxon
pKa (Strongest Basic)4.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area289.18 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity229.93 m³·mol⁻¹ChemAxon
Polarizability88.13 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA011960  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00016125  
Chemspider ID8051681  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID65799  
Good Scents IDNot Available
References
General References
  1. Matsumoto N, Momose I, Umekita M, Kinoshita N, Chino M, Iinuma H, Sawa T, Hamada M, Takeuchi T: Diperamycin, a new antimicrobial antibiotic produced by Streptomyces griseoaurantiacus MK393-AF2. I. Taxonomy, fermentation, isolation, physico-chemical properties and biological activities. J Antibiot (Tokyo). 1998 Dec;51(12):1087-92. doi: 10.7164/antibiotics.51.1087. [PubMed:10048567  ]