Np mrd loader

Showing NP-Card for Concanamycin E (NP0005359)

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Record Information
Version2.0
Created at2020-12-09 02:37:36 UTC
Updated at2021-07-15 16:51:46 UTC
NP-MRD IDNP0005359
Secondary Accession NumbersNone
Natural Product Identification
Common NameConcanamycin E
Provided ByNPAtlasNPAtlas Logo
Description Concanamycin E is found in Streptomyces and Streptomyces sp. A1509. Based on a literature review very few articles have been published on Concanamycin E.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005359 (Concanamycin E)


  Mrv1652307012118023D          

130132  0  0  0  0            999 V2000
    3.7817   -5.3810   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -3.9695   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -3.0019   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -1.5402   -1.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7552   -0.9024   -1.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.4316   -1.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2259    0.9959   -2.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    0.6142   -0.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3203    2.0716    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    0.1005   -0.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1716    0.7573   -1.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -0.2199    0.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2825   -1.3060    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -0.4187   -0.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0727   -0.8058    0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -2.0480    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -2.0832    2.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -3.2996    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -4.4405    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -4.4932    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726   -3.5160   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -2.6185   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -2.0890   -2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -2.2968   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122   -2.7080    0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5692   -3.0106    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0441    2.3084    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1131    2.7114    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427    2.8016    0.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8569    3.0134    2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995    0.7791    0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0005359 (Concanamycin E)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
    3.7817   -5.3810   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -3.9695   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -3.0019   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -1.5402   -1.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7552   -0.9024   -1.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.4316   -1.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2259    0.9959   -2.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    0.6142   -0.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3203    2.0716    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    0.1005   -0.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1716    0.7573   -1.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -0.2199    0.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2825   -1.3060    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -0.4187   -0.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0727   -0.8058    0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -2.0480    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -2.0832    2.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -3.2996    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -4.4405    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -4.4932    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726   -3.5160   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -2.6185   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -2.0890   -2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -2.2968   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122   -2.7080    0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5692   -3.0106    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1161   -1.6368    0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2635   -2.2680    0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6614   -0.5735    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4161    0.7124    1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0148    1.0267    2.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459    1.8646    0.7970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3365    3.1165    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    1.6088   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415    2.8731   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3870    3.7231   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454    3.2770   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660    2.6176    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    1.6345    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    1.0205   -0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6309    1.0535   -1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    1.7294   -2.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.1867   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    0.3504   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7835    0.9455    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090    1.1653    0.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3454    2.6792    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    3.0311    0.1032 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9465    4.3808    0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.2328    0.9398 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0441    2.3084    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1131    2.7114    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427    2.8016    0.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8569    3.0134    2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995    0.7791    0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6223    0.2218   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    0.5666    1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -1.0586    0.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7855   -1.9144    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -5.4947   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -6.1234   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -5.4743   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -3.7256   -2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -3.2186   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -1.3986   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    0.3573   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.0775    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.3471    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    2.7508   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    2.2151    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -0.9453   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    1.6747   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    0.6764    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -2.0160    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.7625    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.8123    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.0232   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -3.9223    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -4.1246    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -5.5723    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -4.5646   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -2.7550   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -1.0710   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -2.1641   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067   -1.5521   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654   -3.6279   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418   -3.2589    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -2.2009    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -4.0046    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2797   -1.1547   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5419   -1.9846    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -0.4197    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8755   -1.0324    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2654    0.5473    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3957    0.8281    3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    2.0522    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9568    3.2682    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029    4.0338    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0070    3.1047   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958    0.7901   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1510    1.3212   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759    3.8747   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6625    4.7254   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1676    3.1476   -2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    4.2729   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    2.9843    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    1.2043    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    1.6476   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    1.6246   -3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    1.2762   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    2.7917   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    1.8681    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    1.8672   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    0.2058   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    0.8304   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2275    2.9100    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    3.1544   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    2.8692   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    4.9027   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7472    2.5324    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7586    3.6306    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1603    2.0661    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9559    0.2237    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2660    0.8858   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895   -0.8197   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7446    0.2130   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -1.0852    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   -1.5194    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933   -1.9662   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622   -2.9614    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005359 (Concanamycin E)


  Mrv1652307012118023D          

130132  0  0  0  0            999 V2000
    3.7817   -5.3810   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -3.9695   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -3.0019   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -1.5402   -1.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7552   -0.9024   -1.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.4316   -1.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2259    0.9959   -2.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    0.6142   -0.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3203    2.0716    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    0.1005   -0.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1716    0.7573   -1.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -0.2199    0.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2825   -1.3060    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -0.4187   -0.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0727   -0.8058    0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -2.0480    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -2.0832    2.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046   -3.2996    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -4.4405    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -4.4932    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726   -3.5160   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -2.6185   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -2.0890   -2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -2.2968   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122   -2.7080    0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5692   -3.0106    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1161   -1.6368    0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2635   -2.2680    0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6614   -0.5735    1.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4161    0.7124    1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0148    1.0267    2.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5459    1.8646    0.7970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3365    3.1165    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    1.6088   -0.3323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8415    2.8731   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3870    3.7231   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454    3.2770   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660    2.6176    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    1.6345    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    1.0205   -0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6309    1.0535   -1.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    1.7294   -2.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.1867   -0.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0385    0.3504   -0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7835    0.9455    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090    1.1653    0.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3454    2.6792    0.4852 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7593    3.0311    0.1032 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9465    4.3808    0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.2328    0.9398 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0441    2.3084    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1131    2.7114    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427    2.8016    0.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8569    3.0134    2.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995    0.7791    0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6223    0.2218   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    0.5666    1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -1.0586    0.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7855   -1.9144    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -5.4947   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -6.1234   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -5.4743   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -3.7256   -2.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -3.2186   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -1.3986   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    0.3573   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.0775    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.3471    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    2.7508   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    2.2151    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -0.9453   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    1.6747   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    0.6764    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -2.0160    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.7625    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.8123    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.0232   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -3.9223    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -4.1246    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -5.5723    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374   -4.5646   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -2.7550   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -1.0710   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -2.1641   -2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067   -1.5521   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6654   -3.6279   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418   -3.2589    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -2.2009    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -4.0046    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2797   -1.1547   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5419   -1.9846    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -0.4197    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8755   -1.0324    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2654    0.5473    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3957    0.8281    3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    2.0522    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9568    3.2682    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029    4.0338    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0070    3.1047   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958    0.7901   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1510    1.3212   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759    3.8747   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6625    4.7254   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1676    3.1476   -2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    4.2729   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    2.9843    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    1.2043    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    1.6476   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    1.6246   -3.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    1.2762   -3.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    2.7917   -2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    1.8681    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    1.8672   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    0.2058   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    0.8304   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2275    2.9100    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    3.1544   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    2.8692   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    4.9027   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7472    2.5324    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7586    3.6306    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1603    2.0661    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9559    0.2237    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2660    0.8858   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895   -0.8197   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7446    0.2130   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -1.0852    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   -1.5194    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933   -1.9662   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622   -2.9614    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 59130  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C(\[H])=C(/[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H71NO14/c1-12-14-34-27(6)37(56-38-21-33(48)41(30(9)55-38)58-43(45)51)22-44(52,59-34)29(8)39(49)28(7)40-35(53-10)16-13-15-23(2)17-25(4)31(46)20-32(47)26(5)18-24(3)19-36(54-11)42(50)57-40/h12-16,18-19,25-35,37-41,46-49,52H,17,20-22H2,1-11H3,(H2,45,51)/b14-12+,16-13-,23-15-,24-18-,36-19+/t25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,37-,38+,39-,40-,41-,44-/m1/s1

> <INCHI_KEY>
NNJUTDASDBXCIX-MWANFJFHSA-N

> <FORMULA>
C44H71NO14

> <MOLECULAR_WEIGHT>
838.045

> <EXACT_MASS>
837.48745597

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.11506666740077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.669021622666668

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.735526861165376

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677172509833555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858109493074142

> <JCHEM_POLAR_SURFACE_AREA>
225.92

> <JCHEM_REFRACTIVITY>
223.6352

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005359 (Concanamycin E)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
    3.7817   -5.3810   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -3.9695   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -3.0019   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -1.5402   -1.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7552   -0.9024   -1.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.4316   -1.1313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2259    0.9959   -2.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    0.6142   -0.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3203    2.0716    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    0.1005   -0.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1716    0.7573   -1.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -0.2199    0.3615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2825   -1.3060    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005359 (Concanamycin E)

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       3.782  -5.381  -1.353  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.143  -3.970  -1.741  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.675  -3.002  -0.988  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.936  -1.540  -1.228  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.755  -0.902  -1.352  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.662   0.432  -1.131  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.226   0.996  -2.335  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.519   0.614  -0.128  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.320   2.072   0.214  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.208   0.101  -0.681  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.172   0.757  -1.803  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.804  -0.220   0.362  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.283  -1.306   1.254  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.217  -0.419  -0.128  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.073  -0.806   0.920  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.381  -2.048   1.377  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.591  -2.083   2.654  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.505  -3.300   0.683  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.875  -4.441   1.218  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.771  -4.493   2.036  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.173  -3.516  -0.443  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.927  -2.619  -1.238  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.410  -2.089  -2.584  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.181  -2.297  -0.907  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.012  -2.708   0.175  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.569  -3.011   1.532  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.116  -1.637   0.339  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.264  -2.268   0.769  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.661  -0.574   1.347  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.416   0.712   1.144  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.015   1.027   2.389  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.546   1.865   0.797  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.336   3.116   0.605  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.568   1.609  -0.332  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.841   2.873  -0.682  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.387   3.723  -1.802  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.745   3.277  -0.065  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.066   2.618   1.003  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.212   1.635   0.829  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.772   1.020  -0.434  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.631   1.054  -1.457  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.296   1.729  -2.595  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.879   1.187  -0.749  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.038   0.350  -0.279  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.784   0.946   0.735  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.109   1.165   0.375  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.345   2.679   0.485  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.759   3.031   0.103  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.947   4.381   0.452  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.726   2.233   0.940  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.044   2.308   0.452  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.113   2.711   1.258  0.00  0.00           C+0
HETATM   53  N   UNK     0      13.443   2.802   0.818  0.00  0.00           N+0
HETATM   54  O   UNK     0      11.857   3.013   2.462  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.300   0.779   0.874  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.622   0.222  -0.500  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.000   0.567   1.259  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.588  -1.059   0.078  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.785  -1.914   0.413  0.00  0.00           C+0
HETATM   60  H   UNK     0       3.874  -5.495  -0.236  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.372  -6.123  -1.895  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.687  -5.474  -1.549  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.753  -3.726  -2.589  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.045  -3.219  -0.112  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.646  -1.399  -2.070  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.849   0.357  -2.958  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.723   0.078   0.809  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.855   2.347   1.147  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.547   2.751  -0.636  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.244   2.215   0.439  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.544  -0.945  -1.107  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.114   1.675  -1.933  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.917   0.676   1.077  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.326  -2.016   0.664  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.032  -1.763   1.893  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.435  -0.812   1.983  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.216  -1.023  -1.013  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.012  -3.922   2.978  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.875  -4.125   1.532  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.615  -5.572   2.338  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.037  -4.565  -0.837  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.899  -2.755  -3.366  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.763  -1.071  -2.666  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.365  -2.164  -2.743  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.607  -1.552  -1.654  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.665  -3.628  -0.120  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.542  -3.259   2.112  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.168  -2.201   2.129  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.045  -4.005   1.655  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.280  -1.155  -0.640  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.542  -1.985   1.688  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.568  -0.420   1.332  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.875  -1.032   2.355  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.265   0.547   0.453  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.396   0.828   3.137  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.891   2.052   1.701  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.957   3.268   1.538  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.703   4.034   0.569  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.007   3.105  -0.253  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.896   0.790  -0.097  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.151   1.321  -1.223  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.576   3.875  -2.575  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.662   4.725  -1.475  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.168   3.148  -2.316  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.379   4.273  -0.409  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.224   2.984   2.063  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.763   1.204   1.751  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.872   1.648  -0.740  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.181   1.625  -3.295  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.460   1.276  -3.172  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.168   2.792  -2.406  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.616   1.868   0.102  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.261   1.867  -1.545  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.759   0.206  -1.139  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.345   0.830  -0.635  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.228   2.910   1.559  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.606   3.154  -0.159  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.973   2.869  -0.960  0.00  0.00           H+0
HETATM  119  H   UNK     0       8.279   4.903  -0.064  0.00  0.00           H+0
HETATM  120  H   UNK     0       9.747   2.532   1.997  0.00  0.00           H+0
HETATM  121  H   UNK     0      13.759   3.631   0.272  0.00  0.00           H+0
HETATM  122  H   UNK     0      14.160   2.066   1.010  0.00  0.00           H+0
HETATM  123  H   UNK     0       9.956   0.224   1.591  0.00  0.00           H+0
HETATM  124  H   UNK     0       9.266   0.886  -1.318  0.00  0.00           H+0
HETATM  125  H   UNK     0       9.290  -0.820  -0.608  0.00  0.00           H+0
HETATM  126  H   UNK     0      10.745   0.213  -0.603  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.820  -1.085   0.854  0.00  0.00           H+0
HETATM  128  H   UNK     0       6.216  -1.519   1.366  0.00  0.00           H+0
HETATM  129  H   UNK     0       6.493  -1.966  -0.412  0.00  0.00           H+0
HETATM  130  H   UNK     0       5.462  -2.961   0.650  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63                                                  
CONECT    3    2    4   64                                                  
CONECT    4    3    5   58   65                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8   43                                             
CONECT    7    6   66                                                       
CONECT    8    6    9   10   67                                             
CONECT    9    8   68   69   70                                             
CONECT   10    8   11   12   71                                             
CONECT   11   10   72                                                       
CONECT   12   10   13   14   73                                             
CONECT   13   12   74   75   76                                             
CONECT   14   12   15   40   77                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   78   79   80                                             
CONECT   21   18   22   81                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   82   83   84                                             
CONECT   24   22   25   85                                                  
CONECT   25   24   26   27   86                                             
CONECT   26   25   87   88   89                                             
CONECT   27   25   28   29   90                                             
CONECT   28   27   91                                                       
CONECT   29   27   30   92   93                                             
CONECT   30   29   31   32   94                                             
CONECT   31   30   95                                                       
CONECT   32   30   33   34   96                                             
CONECT   33   32   97   98   99                                             
CONECT   34   32   35  100  101                                             
CONECT   35   34   36   37                                                  
CONECT   36   35  102  103  104                                             
CONECT   37   35   38  105                                                  
CONECT   38   37   39  106                                                  
CONECT   39   38   40  107                                                  
CONECT   40   39   41   14  108                                             
CONECT   41   40   42                                                       
CONECT   42   41  109  110  111                                             
CONECT   43    6   44  112  113                                             
CONECT   44   43   45   58  114                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   57  115                                             
CONECT   47   46   48  116  117                                             
CONECT   48   47   49   50  118                                             
CONECT   49   48  119                                                       
CONECT   50   48   51   55  120                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52  121  122                                                  
CONECT   54   52                                                            
CONECT   55   50   56   57  123                                             
CONECT   56   55  124  125  126                                             
CONECT   57   55   46                                                       
CONECT   58   44   59    4  127                                             
CONECT   59   58  128  129  130                                             
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   36                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   56                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   59                                                            
CONECT  130   59                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  264    0
END
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3D PDB for NP0005359 (Concanamycin E)

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SMILES for NP0005359 (Concanamycin E)
[H]O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C(\[H])=C(/[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H]
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INCHI for NP0005359 (Concanamycin E)
InChI=1S/C44H71NO14/c1-12-14-34-27(6)37(56-38-21-33(48)41(30(9)55-38)58-43(45)51)22-44(52,59-34)29(8)39(49)28(7)40-35(53-10)16-13-15-23(2)17-25(4)31(46)20-32(47)26(5)18-24(3)19-36(54-11)42(50)57-40/h12-16,18-19,25-35,37-41,46-49,52H,17,20-22H2,1-11H3,(H2,45,51)/b14-12+,16-13-,23-15-,24-18-,36-19+/t25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,37-,38+,39-,40-,41-,44-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
[(6-{[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]methanimidateGenerator
Chemical FormulaC44H71NO14
Average Mass838.0450 Da
Monoisotopic Mass837.48746 Da
IUPAC Name(2S,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate
Traditional Name(2S,3S,4R,6R)-6-{[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate
CAS Registry NumberNot Available
SMILES
CO[C@H]1\C=C/C=C(C)\C[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)\C=C(\C)/C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)CC(OC2CC(O)C(OC(N)=O)C(C)O2)[C@H](C)[C@H](O1)\C=C\C
InChI Identifier
InChI=1S/C44H71NO14/c1-12-14-34-27(6)37(56-38-21-33(48)41(30(9)55-38)58-43(45)51)22-44(52,59-34)29(8)39(49)28(7)40-35(53-10)16-13-15-23(2)17-25(4)31(46)20-32(47)26(5)18-24(3)19-36(54-11)42(50)57-40/h12-16,18-19,25-35,37-41,46-49,52H,17,20-22H2,1-11H3,(H2,45,51)/b14-12+,16-13-,23-15-,24-18-,36-19+/t25-,26-,27-,28+,29+,30?,31-,32+,33?,34-,35+,37?,38?,39-,40-,41?,44-/m1/s1
InChI KeyNNJUTDASDBXCIX-MWANFJFHSA-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. A1509Bacteria
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
logP3.61ALOGPS
logP4.67ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area225.92 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity223.64 m³·mol⁻¹ChemAxon
Polarizability92.12 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA017627  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00016719  
Chemspider ID78445330  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587998  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References