Np mrd loader

Showing NP-Card for Oligomycin G (NP0003676)

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Record Information
Version2.0
Created at2020-12-09 00:51:50 UTC
Updated at2021-07-15 16:47:04 UTC
NP-MRD IDNP0003676
Secondary Accession NumbersNone
Natural Product Identification
Common NameOligomycin G
Provided ByNPAtlasNPAtlas Logo
Description Oligomycin G is found in Streptomyces and Streptomyces sp. WK-6150. Oligomycin G was first documented in 2001 (PMID: 11372788).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003676 (Oligomycin G)


  Mrv1652307012117473D          

128130  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0003676 (Oligomycin G)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
   -1.4345    6.7922    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    5.5067    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    4.3499    0.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2168    4.0767    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    4.8761    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    5.5789    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.9459   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    3.4943   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    3.3291   -0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0899    4.6282   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    2.2544   -1.3504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2306    2.8394   -2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    1.5219   -0.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2090    2.4598   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    0.5993    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    0.9754    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812   -0.8123    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -1.6377    1.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9959   -1.8097    2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -2.9997    0.3976 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6353   -3.6235    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -3.8119    1.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9922   -4.0839    2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -5.1365    0.6302 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0391   -5.9067    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -5.0424   -0.8001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9906   -6.2951   -1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -4.0208   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7248   -3.4443   -2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -4.6768   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -4.7178   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -3.6064    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -3.8694    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -2.3263    0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -1.4169   -0.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5301   -0.1085    0.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2782   -0.4981    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.6871    0.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7513    2.0192   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    3.1363    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    0.0258    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.6290   -0.5746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0474   -1.8530   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949   -1.9079   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   -0.8639   -1.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4142   -0.8752   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    0.4264   -1.0818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5660    0.9259    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851    1.2105    0.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1228    1.7081    2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296    2.2215   -0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    0.2825   -1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -1.0090   -1.3632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2729   -2.0695   -2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    7.5505    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    6.8204    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    7.1950    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    5.6519    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    5.2109    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    4.4980   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    3.2217    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    4.9942    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    6.6384    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    5.5451   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.9183    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    3.1572   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.1536    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    4.4378   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    5.3078   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173    5.1501    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    1.4879   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    2.4526   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148    0.9751   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    3.1995    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579    1.8033    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    2.8822   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -1.1849   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -0.9039    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -1.1530    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -1.5952    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -2.9102   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -4.6596    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -3.4551    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -3.0270   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -3.2207    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -4.6932    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -5.7051    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -5.2125    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -6.5407    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -6.6264    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -4.8508   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -6.5417   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -3.2344   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -4.2740   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -3.1259   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -2.5629   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -5.1232   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -5.7033    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -1.6012   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    0.5153   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.8145    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -1.2950    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.3467    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    0.9974    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    2.0064   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    2.2226   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    3.4842    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    2.7898    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -2.7640   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143   -2.0908    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0845   -1.7089    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8685   -2.8863   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6527   -1.4743   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1191    2.2082    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1058    0.8441    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675    3.0112   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003676 (Oligomycin G)


  Mrv1652307012117473D          

128130  0  0  0  0            999 V2000
   -1.4345    6.7922    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    5.5067    1.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2820    4.3499    0.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2168    4.0767    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    4.8761    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    5.5789    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.9459   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    3.4943   -0.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4009    3.3291   -0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0899    4.6282   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    2.2544   -1.3504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2306    2.8394   -2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    1.5219   -0.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2090    2.4598   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    0.5993    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    0.9754    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812   -0.8123    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3682   -1.6377    1.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9959   -1.8097    2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -2.9997    0.3976 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6353   -3.6235    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -3.8119    1.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9922   -4.0839    2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -5.1365    0.6302 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0391   -5.9067    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -5.0424   -0.8001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9906   -6.2951   -1.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -4.0208   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7248   -3.4443   -2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -4.6768   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -4.7178   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -3.6064    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -3.8694    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -2.3263    0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -1.4169   -0.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5301   -0.1085    0.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2782   -0.4981    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.6871    0.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7513    2.0192   -0.1297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2242    3.1363    0.7530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9342    0.0258    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.6290   -0.5746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0474   -1.8530   -0.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4949   -1.9079   -0.4678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9476   -0.8639   -1.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4142   -0.8752   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    0.4264   -1.0818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5660    0.9259    0.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9851    1.2105    0.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1228    1.7081    2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296    2.2215   -0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    0.2825   -1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -1.0090   -1.3632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2729   -2.0695   -2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    7.5505    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    6.8204    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    7.1950    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    5.6519    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    5.2109    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    4.4980   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    3.2217    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    4.9942    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    6.6384    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    5.5451   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.9183    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    3.1572   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.1536    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    4.4378   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    5.3078   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173    5.1501    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    1.4879   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    2.4526   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148    0.9751   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    3.1995    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579    1.8033    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    2.8822   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -1.1849   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -0.9039    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -1.1530    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -1.5952    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -2.9102   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -4.6596    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -3.4551    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -3.0270   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -3.2207    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -4.6932    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -5.7051    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -5.2125    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -6.5407    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -6.6264    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -4.8508   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -6.5417   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955   -3.2344   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -4.2740   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -3.1259   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -2.5629   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -5.1232   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -5.7033    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -1.6012   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    0.5153   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.8145    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -1.2950    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.3467    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    0.9974    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    2.0064   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    2.2226   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    3.4842    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    2.7898    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -2.7640   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143   -2.0908    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1191    2.2082    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4999   -1.9233   -3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@@]2(O[C@]3([H])C([H])([H])C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])([C@]3([H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3/b13-12-,16-14-,20-17-/t25-,26+,27+,28-,29+,30-,31-,32+,33-,34+,36+,37-,38-,40-,41+,42+,43-,44+/m1/s1

> <INCHI_KEY>
MAWWFIBHIOEUPH-MDUAOIKLSA-N

> <FORMULA>
C44H74O10

> <MOLECULAR_WEIGHT>
763.066

> <EXACT_MASS>
762.528198583

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
86.66355574862456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4Z,5'R,6S,6'R,7S,8S,9S,10R,11S,14R,15R,16S,18Z,20Z,22R,25R,27R,28R,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
6.937790157666664

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.39176039760509

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.909422987852384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5454300947629065

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
214.10900000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4Z,5'R,6S,6'R,7S,8S,9S,10R,11S,14R,15R,16S,18Z,20Z,22R,25R,27R,28R,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003676 (Oligomycin G)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
   -1.4345    6.7922    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    5.5067    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    4.3499    0.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2168    4.0767    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    4.8761    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    5.5789    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.9459   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    3.4943   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    3.3291   -0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0899    4.6282   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    2.2544   -1.3504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2306    2.8394   -2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    1.5219   -0.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2090    2.4598   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    0.5993    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    0.9754    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812   -0.8123    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -1.6377    1.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9959   -1.8097    2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -2.9997    0.3976 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6353   -3.6235    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -3.8119    1.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003676 (Oligomycin G)

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      -1.435   6.792   1.373  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.155   5.507   1.172  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.282   4.350   0.733  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.217   4.077   1.764  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.827   4.876   1.897  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.395   5.579   0.760  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   4.946  -0.387  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.873   3.494  -0.470  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.401   3.329  -0.439  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.090   4.628  -0.824  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.880   2.254  -1.350  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.231   2.839  -2.586  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.100   1.522  -0.855  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.209   2.460  -0.419  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.831   0.599   0.251  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.234   0.975   1.238  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.281  -0.812   0.191  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.368  -1.638   1.061  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.996  -1.810   2.292  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.241  -3.000   0.398  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.635  -3.624   0.417  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.279  -3.812   1.255  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.992  -4.084   2.446  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.961  -5.136   0.630  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.039  -5.907   1.516  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.506  -5.042  -0.800  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.991  -6.295  -1.148  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.448  -4.021  -1.059  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.725  -3.444  -2.451  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.117  -4.677  -1.132  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.688  -4.718  -0.080  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.926  -3.606   0.800  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.842  -3.869   2.061  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.229  -2.326   0.501  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.898  -1.417  -0.453  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.530  -0.109   0.275  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.278  -0.498   1.494  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.758   0.687   0.619  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.751   2.019  -0.130  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.224   3.136   0.753  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.934   0.026   0.596  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.294  -0.629  -0.575  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.047  -1.853  -0.174  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.495  -1.908  -0.468  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.948  -0.864  -1.465  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.414  -0.875  -1.694  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.313   0.426  -1.082  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.566   0.926   0.289  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.985   1.210   0.640  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.123   1.708   2.073  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.430   2.221  -0.237  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.948   0.283  -1.355  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.044  -1.009  -1.363  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.273  -2.070  -2.381  0.00  0.00           C+0
HETATM   55  H   UNK     0      -2.236   7.551   1.622  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.757   6.820   2.243  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.981   7.195   0.437  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.913   5.652   0.383  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.601   5.211   2.143  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.854   4.498  -0.258  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.273   3.222   2.427  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.237   4.994   2.897  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.706   6.638   0.868  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.404   5.545  -1.304  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.404   2.918   0.326  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.571   3.157  -1.502  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.643   3.154   0.631  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.960   4.438  -1.509  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.425   5.308  -1.394  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.517   5.150   0.057  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.111   1.488  -1.564  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.071   2.453  -2.941  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.515   0.975  -1.751  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.889   3.200   0.323  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.958   1.803   0.115  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.772   2.882  -1.276  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.295  -1.185  -0.868  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.343  -0.904   0.532  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.388  -1.153   1.196  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.973  -1.595   2.227  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.923  -2.910  -0.642  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.636  -4.660   0.073  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.138  -3.455   1.389  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.225  -3.027  -0.333  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.411  -3.221   1.548  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.761  -4.693   2.249  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.938  -5.705   0.600  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.550  -5.213   2.240  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.311  -6.541   0.969  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.614  -6.626   2.170  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.385  -4.851  -1.419  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.172  -6.542  -2.081  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.496  -3.234  -0.280  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.084  -4.274  -3.070  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.723  -3.126  -2.860  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.364  -2.563  -2.425  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.168  -5.123  -2.084  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.181  -5.703   0.077  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.052  -1.601  -1.110  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.135   0.515  -0.358  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.398  -0.815   2.307  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.974  -1.295   1.174  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.899   0.347   1.861  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.606   0.997   1.700  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.412   2.006  -1.018  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.733   2.223  -0.501  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.242   3.484   0.488  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.261   2.790   1.803  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.588  -2.764  -0.666  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.914  -2.091   0.924  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.085  -1.709   0.467  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.869  -2.886  -0.844  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.477  -1.133  -2.473  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.899  -1.484  -0.874  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.653  -1.474  -2.615  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.910   0.086  -1.811  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.672   1.204  -1.812  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.232   0.108   0.998  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.976   1.828   0.553  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.691   0.376   0.548  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.119   2.208   2.124  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.360   2.478   2.295  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.106   0.844   2.735  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.867   3.011  -0.168  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.681  -0.097  -1.899  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.244  -1.900  -2.890  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.500  -1.923  -3.195  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.131  -3.099  -2.042  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4   40   60                                             
CONECT    4    3    5   61                                                  
CONECT    5    4    6   62                                                  
CONECT    6    5    7   63                                                  
CONECT    7    6    8   64                                                  
CONECT    8    7    9   65   66                                             
CONECT    9    8   10   11   67                                             
CONECT   10    9   68   69   70                                             
CONECT   11    9   12   13   71                                             
CONECT   12   11   72                                                       
CONECT   13   11   14   15   73                                             
CONECT   14   13   74   75   76                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   77   78                                             
CONECT   18   17   19   20   79                                             
CONECT   19   18   80                                                       
CONECT   20   18   21   22   81                                             
CONECT   21   20   82   83   84                                             
CONECT   22   20   23   24   85                                             
CONECT   23   22   86                                                       
CONECT   24   22   25   26   87                                             
CONECT   25   24   88   89   90                                             
CONECT   26   24   27   28   91                                             
CONECT   27   26   92                                                       
CONECT   28   26   29   30   93                                             
CONECT   29   28   94   95   96                                             
CONECT   30   28   31   97                                                  
CONECT   31   30   32   98                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   53   99                                             
CONECT   36   35   37   38  100                                             
CONECT   37   36  101  102  103                                             
CONECT   38   36   39   41  104                                             
CONECT   39   38   40  105  106                                             
CONECT   40   39    3  107  108                                             
CONECT   41   38   42                                                       
CONECT   42   41   43   53   52                                             
CONECT   43   42   44  109  110                                             
CONECT   44   43   45  111  112                                             
CONECT   45   44   46   47  113                                             
CONECT   46   45  114  115  116                                             
CONECT   47   45   48   52  117                                             
CONECT   48   47   49  118  119                                             
CONECT   49   48   50   51  120                                             
CONECT   50   49  121  122  123                                             
CONECT   51   49  124                                                       
CONECT   52   47   42                                                       
CONECT   53   42   54   35  125                                             
CONECT   54   53  126  127  128                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   14                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   21                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   44                                                            
CONECT  113   45                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   50                                                            
CONECT  124   51                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   54                                                            
CONECT  128   54                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  260    0
END
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3D PDB for NP0003676 (Oligomycin G)

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SMILES for NP0003676 (Oligomycin G)
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@@]2(O[C@]3([H])C([H])([H])C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])([C@]3([H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H]
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INCHI for NP0003676 (Oligomycin G)
InChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3/b13-12-,16-14-,20-17-/t25-,26+,27+,28-,29+,30-,31-,32+,33-,34+,36+,37-,38-,40-,41+,42+,43-,44+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H74O10
Average Mass763.0660 Da
Monoisotopic Mass762.52820 Da
IUPAC Name(1R,4Z,5'R,6S,6'R,7S,8S,9S,10R,11S,14R,15R,16S,18Z,20Z,22R,25R,27R,28R,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione
Traditional Name(1R,4Z,5'R,6S,6'R,7S,8S,9S,10R,11S,14R,15R,16S,18Z,20Z,22R,25R,27R,28R,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione
CAS Registry NumberNot Available
SMILES
CCC1CCC2OC3(CCC(C)C(CC(C)O)O3)C(C)C(OC(=O)\C=C/C(C)C(O)C(C)C(O)C(C)C(O)CC(=O)C(C)C(O)C(C)C\C=C/C=C\1)C2C
InChI Identifier
InChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3/b13-12-,16-14-,20-17-
InChI KeyMAWWFIBHIOEUPH-MDUAOIKLSA-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. WK-6150Bacteria
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
logP5.21ALOGPS
logP6.94ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.91ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity214.11 m³·mol⁻¹ChemAxon
Polarizability86.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA006444  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444048  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Enomoto Y, Shiomi K, Matsumoto A, Takahashi Y, Iwai Y, Harder A, Kolbl H, Woodruff HB, Omura S: Isolation of a new antibiotic oligomycin G produced by Streptomyces sp. WK-6150. J Antibiot (Tokyo). 2001 Mar;54(3):308-13. doi: 10.7164/antibiotics.54.308. [PubMed:11372788  ]