Np mrd loader

Showing NP-Card for Kujimycin A (NP0021598)

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Record Information
Version2.0
Created at2021-01-06 06:53:04 UTC
Updated at2021-07-15 17:36:46 UTC
NP-MRD IDNP0021598
Secondary Accession NumbersNone
Natural Product Identification
Common NameKujimycin A
Provided ByNPAtlasNPAtlas Logo
Description Kujimycin A is found in Streptomyces and Streptomyces sp. TPR-885. Based on a literature review very few articles have been published on Kujimycin A.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021598 (Kujimycin A)


  Mrv1652307042108003D          

125127  0  0  0  0            999 V2000
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   -5.4211   -2.4912   -0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0921   -2.7305    1.5720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7366   -1.2527    1.6329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2541   -0.8710    3.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -1.0129    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -1.9690    0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1406   -4.1769    0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -2.3738    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3368   -2.9720   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0021598 (Kujimycin A)

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
   -6.3395   -3.2251   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211   -2.4912   -0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -3.2796    0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0921   -2.7305    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -1.2527    1.6329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2541   -0.8710    3.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -1.0129    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -1.9690    0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5615   -1.4197    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -1.2835    1.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6276   -2.0474    1.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0223   -2.7032    2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -3.1545    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -3.0730   -0.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8409   -4.3523   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -1.9839   -1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -3.1496   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406   -4.1769    0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -2.3738    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3368   -2.9720   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -0.9319    0.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4870   -0.6196    1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923   -0.0280    2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048    0.2531    3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    0.2812    2.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -0.0785   -0.9911 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6308    1.0737   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    0.5018   -1.8035 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6816   -0.0484   -3.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4858    0.5098   -4.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.3386   -4.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2140   -0.0290   -3.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    0.0126   -5.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    0.8263   -1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.3305   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    1.7185    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    1.5910   -0.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2290    1.0973   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    1.1794    0.5811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2523    2.3842    1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    2.5250    0.7676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6804    3.6930   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    4.3252   -0.1017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1159    5.4607   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746    3.3314   -0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    3.6519   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    4.8296    1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3331    5.4668    1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    3.7967    2.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7366    4.2781    3.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    2.5827    1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.2023    1.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4727    0.3882    2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -3.1689   -0.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5817   -4.3268    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.5201   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -3.9767   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1347   -3.6429   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -4.3292    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1904   -2.7907    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515   -3.3205    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245   -0.6215    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    0.1016    3.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416   -0.7745    3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -1.6682    3.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -2.2361    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -1.7153    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -1.3978    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -2.4326    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.4143    3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -3.8109    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -3.0902   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -4.1656    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -4.0086   -2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -4.9484   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -4.9622   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -2.1979   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -2.7669    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.6159   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -2.8620   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -4.0859   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -0.5244    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071    0.0543    4.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3170   -0.2673    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    1.3598    3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421   -0.6708   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    0.7587   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107    1.8138   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    1.6266    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    1.5751   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1265   -3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.3906   -5.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.5735   -3.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -0.0643   -3.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    1.4819   -4.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601    0.6130   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209    0.1796   -4.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277   -1.1153   -3.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    0.1223   -5.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    2.7443   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    1.6758   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    1.4016   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.0448   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    0.7580    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.6551    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    4.4313   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.3090   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9005    2.7155   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4987    0.3209    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.1366    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021598 (Kujimycin A)


  Mrv1652307042108003D          

125127  0  0  0  0            999 V2000
   -6.3395   -3.2251   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211   -2.4912   -0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -3.2796    0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0921   -2.7305    1.5720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7366   -1.2527    1.6329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2541   -0.8710    3.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -1.0129    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -1.9690    0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5615   -1.4197    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -1.2835    1.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6276   -2.0474    1.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0223   -2.7032    2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -3.1545    0.1266 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9081   -3.0730   -0.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8409   -4.3523   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -1.9839   -1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -3.1496   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406   -4.1769    0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -2.3738    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3368   -2.9720   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -0.9319    0.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4870   -0.6196    1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923   -0.0280    2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048    0.2531    3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    0.2812    2.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -0.0785   -0.9911 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6308    1.0737   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    0.5018   -1.8035 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6816   -0.0484   -3.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4858    0.5098   -4.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.3386   -4.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2140   -0.0290   -3.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    0.0126   -5.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    0.8263   -1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.3305   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    1.7185    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    1.5910   -0.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2290    1.0973   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    1.1794    0.5811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2523    2.3842    1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    2.5250    0.7676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6804    3.6930   -0.1924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0693    4.3252   -0.1017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1159    5.4607   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746    3.3314   -0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    3.6519   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    4.8296    1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3331    5.4668    1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    3.7967    2.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7366    4.2781    3.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    2.5827    1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.2023    1.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4727    0.3882    2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -3.1689   -0.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5817   -4.3268    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8685   -2.5201   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -3.9767   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1347   -3.6429   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -4.3292    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1904   -2.7907    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515   -3.3205    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245   -0.6215    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474    0.1016    3.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416   -0.7745    3.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -1.6682    3.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -2.2361    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -1.7153    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -1.3978    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -2.4326    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.4143    3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -3.8109    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -3.0902   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -4.1656    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -4.0086   -2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -4.9484   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -4.9622   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -2.1979   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -2.7669    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.6159   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -2.8620   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -4.0859   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -0.5244    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071    0.0543    4.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3170   -0.2673    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    1.3598    3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421   -0.6708   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    0.7587   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107    1.8138   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    1.6266    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    1.5751   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1265   -3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.3906   -5.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.5735   -3.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -0.0643   -3.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    1.4819   -4.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601    0.6130   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209    0.1796   -4.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277   -1.1153   -3.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    0.1223   -5.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    2.7443   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    1.6758   -2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    1.4016   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.0448   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    0.7580    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.6551    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    4.4313   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.3090   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    5.6966   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    6.4102   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116    5.2366   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005    2.7155   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6224    4.3999   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    3.8968    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    5.6274    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914    6.0183    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094    3.6280    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    3.4534    3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    5.0756    3.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    4.6061    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    0.3209    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.1366    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -0.0973    3.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    1.4068    3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -2.9339   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 55125  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021598

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H70O15/c1-18-16-39(11,47)35(44)23(6)33(52-27(10)42)22(5)32(20(3)25(8)41)54-37(46)24(7)34(53-29-17-40(12,49-14)36(45)26(9)51-29)21(4)31(18)55-38-30(43)28(48-13)15-19(2)50-38/h18-26,28-34,36,38,41,43,45,47H,15-17H2,1-14H3/t18-,19+,20-,21+,22+,23-,24-,25+,26-,28+,29+,30-,31-,32+,33-,34+,36-,38+,39+,40+/m0/s1

> <INCHI_KEY>
XITHDKRNUSLORY-QLNTUOTNSA-N

> <FORMULA>
C40H70O15

> <MOLECULAR_WEIGHT>
790.985

> <EXACT_MASS>
790.471471554

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
84.98624199485786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,7R,9S,10S,12R,13S)-7-hydroxy-12-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-{[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-[(2S,3R)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradecan-4-yl acetate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.4253752123333348

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.950043453255422

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.301475504560024

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7134294009731788

> <JCHEM_POLAR_SURFACE_AREA>
205.96999999999997

> <JCHEM_REFRACTIVITY>
197.71730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,7R,9S,10S,12R,13S)-7-hydroxy-12-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-{[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-[(2S,3R)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradecan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021598 (Kujimycin A)

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
   -6.3395   -3.2251   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4211   -2.4912   -0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -3.2796    0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0921   -2.7305    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -1.2527    1.6329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2541   -0.8710    3.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -1.0129    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -1.9690    0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5615   -1.4197    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295   -1.2835    1.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6276   -2.0474    1.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0223   -2.7032    2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -3.1545    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -3.0730   -0.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8409   -4.3523   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -1.9839   -1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -3.1496   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406   -4.1769    0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -2.3738    0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3368   -2.9720   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -0.9319    0.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4870   -0.6196    1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923   -0.0280    2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048    0.2531    3.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    0.2812    2.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -0.0785   -0.9911 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6308    1.0737   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    0.5018   -1.8035 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6816   -0.0484   -3.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4858    0.5098   -4.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.3386   -4.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2140   -0.0290   -3.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    0.0126   -5.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021598 (Kujimycin A)

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      -6.340  -3.225  -1.424  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.421  -2.491  -0.715  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.740  -3.280   0.187  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.092  -2.731   1.572  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.737  -1.253   1.633  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.254  -0.871   3.006  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.792  -1.013   0.661  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.760  -1.969   0.730  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.562  -1.420   0.265  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.630  -1.284   1.269  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.628  -2.047   1.142  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.022  -2.703   2.472  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.650  -3.155   0.127  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.908  -3.073  -0.767  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.841  -4.352  -1.628  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.696  -1.984  -1.548  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.156  -3.150  -0.018  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.141  -4.177   0.731  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.362  -2.374   0.076  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.337  -2.972  -0.973  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.454  -0.932   0.177  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.487  -0.620   1.156  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.292  -0.028   2.345  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.405   0.253   3.270  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.127   0.281   2.645  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.779  -0.079  -0.991  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.631   1.074  -0.443  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.691   0.502  -1.804  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.682  -0.048  -3.201  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.486   0.510  -4.001  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.840   0.339  -4.085  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.214  -0.029  -3.749  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.542   0.013  -5.432  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.523   0.826  -1.190  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.729   1.331  -0.321  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.058   1.718   0.864  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.276   1.591  -0.459  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.229   1.097  -1.827  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.651   1.179   0.581  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.252   2.384   1.076  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.581   2.525   0.768  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.680   3.693  -0.192  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.069   4.325  -0.102  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.116   5.461  -1.077  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.975   3.331  -0.339  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.299   3.652  -0.330  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.163   4.830   1.317  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.333   5.467   1.632  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.793   3.797   2.318  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.737   4.278   3.307  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.429   2.583   1.835  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.458   0.202   1.640  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.473   0.388   2.764  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.228  -3.169  -0.038  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.582  -4.327   0.340  0.00  0.00           O+0
HETATM   56  H   UNK     0      -6.869  -2.520  -2.131  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.880  -3.977  -2.099  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.135  -3.643  -0.775  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.045  -4.329   0.177  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.190  -2.791   1.661  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.652  -3.321   2.391  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.625  -0.622   1.416  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.747   0.102   3.044  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.142  -0.775   3.706  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.641  -1.668   3.491  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.708  -2.236   1.803  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.130  -1.715   2.199  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.498  -1.398   0.896  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.059  -2.433   2.752  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.302  -2.414   3.276  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.022  -3.811   2.375  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.258  -3.090  -0.475  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.681  -4.166   0.571  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.769  -4.009  -2.701  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.756  -4.948  -1.566  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.967  -4.962  -1.428  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.509  -2.198  -2.481  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.875  -2.767   1.029  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.082  -2.616  -1.987  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.369  -2.862  -0.658  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.138  -4.086  -1.034  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.589  -0.524   0.706  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.107   0.054   4.343  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.317  -0.267   2.980  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.647   1.360   3.286  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.442  -0.671  -1.634  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.652   0.759  -0.201  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.711   1.814  -1.280  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.112   1.627   0.363  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.083   1.575  -2.058  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.585  -1.127  -3.291  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.722   0.391  -5.054  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.400   1.573  -3.755  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.626  -0.064  -3.656  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.806   1.482  -4.116  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.760   0.613  -3.033  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.821   0.180  -4.724  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.428  -1.115  -3.622  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.393   0.122  -5.921  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.169   2.744  -0.672  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.327   1.676  -2.586  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.294   1.402  -1.963  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.065   0.045  -1.998  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.575   0.758   0.021  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.977   1.655   0.152  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.867   4.431  -0.072  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.586   3.309  -1.228  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.108   5.697  -1.469  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.427   6.410  -0.550  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.812   5.237  -1.885  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.901   2.716  -0.570  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.622   4.400  -1.075  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.677   3.897   0.708  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.356   5.627   1.389  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.191   6.018   2.443  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.709   3.628   2.964  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.419   3.453   3.983  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.140   5.076   3.978  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.802   4.606   2.783  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.499   0.321   2.204  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.445  -0.137   2.698  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.049  -0.097   3.720  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.648   1.407   3.101  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.106  -2.934  -1.131  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.242  -4.748  -0.494  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   54   59                                             
CONECT    4    3    5   60   61                                             
CONECT    5    4    6    7   62                                             
CONECT    6    5   63   64   65                                             
CONECT    7    5    8                                                       
CONECT    8    7    9   54   66                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   52   67                                             
CONECT   11   10   12   13   68                                             
CONECT   12   11   69   70   71                                             
CONECT   13   11   14   72   73                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   74   75   76                                             
CONECT   16   14   77                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   78                                             
CONECT   20   19   79   80   81                                             
CONECT   21   19   22   26   82                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   83   84   85                                             
CONECT   25   23                                                            
CONECT   26   21   27   28   86                                             
CONECT   27   26   87   88   89                                             
CONECT   28   26   29   34   90                                             
CONECT   29   28   30   31   91                                             
CONECT   30   29   92   93   94                                             
CONECT   31   29   32   33   95                                             
CONECT   32   31   96   97   98                                             
CONECT   33   31   99                                                       
CONECT   34   28   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39  100                                             
CONECT   38   37  101  102  103                                             
CONECT   39   37   40   52  104                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   51  105                                             
CONECT   42   41   43  106  107                                             
CONECT   43   42   44   45   47                                             
CONECT   44   43  108  109  110                                             
CONECT   45   43   46                                                       
CONECT   46   45  111  112  113                                             
CONECT   47   43   48   49  114                                             
CONECT   48   47  115                                                       
CONECT   49   47   50   51  116                                             
CONECT   50   49  117  118  119                                             
CONECT   51   49   41                                                       
CONECT   52   39   53   10  120                                             
CONECT   53   52  121  122  123                                             
CONECT   54    8   55    3  124                                             
CONECT   55   54  125                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    8                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   44                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   55                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  254    0
END
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3D PDB for NP0021598 (Kujimycin A)

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SMILES for NP0021598 (Kujimycin A)
[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](OC([H])([H])[H])(C([H])([H])[H])C2([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]2([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@](O[H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0021598 (Kujimycin A)
InChI=1S/C40H70O15/c1-18-16-39(11,47)35(44)23(6)33(52-27(10)42)22(5)32(20(3)25(8)41)54-37(46)24(7)34(53-29-17-40(12,49-14)36(45)26(9)51-29)21(4)31(18)55-38-30(43)28(48-13)15-19(2)50-38/h18-26,28-34,36,38,41,43,45,47H,15-17H2,1-14H3/t18-,19+,20-,21+,22+,23-,24-,25+,26-,28+,29+,30-,31-,32+,33-,34+,36-,38+,39+,40+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
DeacetyllankamycinMeSH
(2R,3R,4S,5S,7R,9S,10S,11R,12R,13S)-7-Hydroxy-12-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-{[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-[(2S,3R)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradecan-4-yl acetic acidGenerator
Chemical FormulaC40H70O15
Average Mass790.9850 Da
Monoisotopic Mass790.47147 Da
IUPAC Name(3R,4S,5S,7R,9S,10S,12R,13S)-7-hydroxy-12-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-{[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-[(2S,3R)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradecan-4-yl acetate
Traditional Name(3R,4S,5S,7R,9S,10S,12R,13S)-7-hydroxy-12-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-{[(2R,3S,4R,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-[(2S,3R)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradecan-4-yl acetate
CAS Registry NumberNot Available
SMILES
CO[C@@H]1C[C@@H](C)O[C@H](O[C@H]2[C@@H](C)C[C@@](C)(O)C(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](OC(=O)[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H]2C)[C@@H](C)[C@@H](C)O)[C@H]1O
InChI Identifier
InChI=1S/C40H70O15/c1-18-16-39(11,47)35(44)23(6)33(52-27(10)42)22(5)32(20(3)25(8)41)54-37(46)24(7)34(53-29-17-40(12,49-14)36(45)26(9)51-29)21(4)31(18)55-38-30(43)28(48-13)15-19(2)50-38/h18-26,28-34,36,38,41,43,45,47H,15-17H2,1-14H3/t18-,19+,20-,21+,22+,23-,24-,25+,26-,28+,29+,30-,31-,32+,33-,34+,36-,38+,39+,40+/m0/s1
InChI KeyXITHDKRNUSLORY-QLNTUOTNSA-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 sp. TPR-885Bacteria
Chemical Taxonomy
ClassificationNot classified
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
logP2.47ALOGPS
logP3.43ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.3ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area205.97 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity197.72 m³·mol⁻¹ChemAxon
Polarizability84.99 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA021222  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00018773  
Chemspider ID78443185  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589215  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References