NP-MRD: Showing NP-Card for (+)-Batzelladine G (NP0082773)

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Record Information

Version

2.0

Created at

2022-04-29 03:51:48 UTC

Updated at

2022-04-29 03:51:48 UTC

NP-MRD ID

NP0082773

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Batzelladine G

Description

(2R)-9-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]Dodec-7-en-6-yl]nonan-2-yl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]Dodec-7-ene-5-carboxylate belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.). (+)-Batzelladine G is found in Batzella sp. Based on a literature review very few articles have been published on (2R)-9-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]Dodec-7-en-6-yl]nonan-2-yl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]Dodec-7-ene-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205512D          

 48 53  0  0  1  0            999 V2000
   -5.4059   -4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -5.0055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3621   -5.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7490   -6.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788   -7.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -7.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2499   -7.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2499   -6.5221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9643   -6.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -5.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9723   -5.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368   -5.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -8.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -7.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -7.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3920   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093   -7.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6093   -8.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238   -8.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -8.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -7.7596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3238   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -7.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   -8.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -8.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9944   -9.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813  -10.1985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5967   -9.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036  -10.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528  -11.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8036   -4.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6321   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   -3.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0737   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6868   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5152   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1283   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5699    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  4  9  1  0  0  0  0
 10  9  1  6  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
 16 38  1  1  0  0  0
  6 39  1  1  0  0  0
  2 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

116121  0  0  0  0  0  0  0  0999 V2000
   12.3553    3.2350    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4367    2.5461    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1606    1.3716   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5971    0.1831    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    0.3897    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673    0.7593   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741    0.9808    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3080   -0.2519    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235    0.0728    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235   -1.0565    1.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0267   -2.2847    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.3749    0.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0366   -2.4309   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -1.8835   -1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -0.6999   -0.9087 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1753   -0.1702   -0.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1110   -0.6112   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -1.3003   -2.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.2169   -1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -0.6117   -2.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8879    0.6211   -2.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -1.5371   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -0.9294   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -1.9674    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -2.4256   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550   -1.5160   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904   -0.7391   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631    0.2265    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272    1.0705    1.5327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0496    0.1442    2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5421    0.3589    2.2868 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2764   -0.9465    1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4968   -0.4843    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3692    1.0323    1.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7516    1.4116   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2004    2.7446   -0.7742 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4896    2.9433   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7861    2.8285   -0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9695    3.7116   -1.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1523    1.9843    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8840    1.9161    0.5830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9508    1.1784    1.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -0.3059    0.7813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0414   -1.6642    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.1231    1.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -0.5683    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -0.5114    2.4474 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -1.1854    0.3426 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2958    2.9948    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6376    4.3495    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3751    3.2319    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    2.2384    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9212    3.3182   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1495    1.1167   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5292    1.6907   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5808   -0.6773   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2978   -0.2202    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1462    1.0990    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8838   -0.6094    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5684    1.6678   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2556   -0.0638   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3034   -1.1034    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8654   -1.8278   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716   -3.4730   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -1.6373   -2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2147    0.1059   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.9586   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -1.2110   -2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    1.0070   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9771   -1.8644   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -0.7548    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0077   -1.6799    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7479   -0.9081    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7694    0.3516    3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9648    0.6817    3.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6283   -1.4293    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6104   -1.5891    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4150   -0.9490    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4301   -0.7721    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9178    1.5820    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8656    1.4866   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4532    0.6289   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7034    3.5305   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0012    2.0703   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0924    3.8480   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5131    3.1257   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39111  1  0
M  END


  Mrv1652304292205512D          

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    4.3238   -8.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -8.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3238   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -7.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   -8.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -8.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9944   -9.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813  -10.1985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5967   -9.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036  -10.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528  -11.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2452   -3.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0737   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6868   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5152   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1283   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5699    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  4  9  1  0  0  0  0
 10  9  1  6  0  0  0
  1 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  1  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 27  1  6  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
 16 38  1  1  0  0  0
  6 39  1  1  0  0  0
  2 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082773

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@H]([C@@H](C)N=C(N1)N23)C(=O)O[C@H](C)CCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)N(O)C(=N1)N23

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N6O3/c1-5-6-7-8-9-12-15-18-30-25-34-22-23-35-36(29(4)40-38(41-30)44(34)35)37(46)48-28(3)17-14-11-10-13-16-19-31-26-33-21-20-32-24-27(2)45(47)39(42-31)43(32)33/h27-36,47H,5-26H2,1-4H3,(H,40,41)/t27-,28+,29+,30+,31+,32+,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
FMRPIQGALIIBOX-SPGHEWNSSA-N

> <FORMULA>
C39H68N6O3

> <MOLECULAR_WEIGHT>
669.012

> <EXACT_MASS>
668.535290074

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.55065559730782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-9-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-en-6-yl]nonan-2-yl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
7.840643003000002

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.279935465799984

> <JCHEM_PKA_STRONGEST_BASIC>
11.361111793038328

> <JCHEM_POLAR_SURFACE_AREA>
93.0

> <JCHEM_REFRACTIVITY>
192.84900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-9-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-en-6-yl]nonan-2-yl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -10.091  -8.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.556  -9.344   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -11.876 -10.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0     -10.731 -11.880   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0     -10.600 -13.715   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -9.267 -14.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.933 -13.715   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.933 -12.175   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -9.267 -11.405   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -8.947  -9.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.415  -9.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.789 -11.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.599 -14.485   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.599 -16.025   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.266 -13.715   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.932 -14.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.598 -13.715   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.265 -14.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.069 -13.715   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.403 -14.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.736 -13.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.070 -14.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.404 -13.715   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.737 -14.485   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.737 -16.025   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.071 -16.795   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.405 -16.025   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.405 -14.485   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.071 -13.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.869 -14.009   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.775 -15.255   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.869 -16.500   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.190 -18.007   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.045 -19.037   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.580 -18.561   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       7.473 -19.632   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.365 -20.544   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.932 -16.025   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.267 -16.025   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.700  -8.313   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.380  -6.807   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.524  -5.776   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.204  -4.270   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.349  -3.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.028  -1.733   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -15.173  -0.703   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.853   0.804   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.997   1.834   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9    1   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   26   36                                                  
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   16                                                            
CONECT   39    6                                                            
CONECT   40    2   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2R)-9-[(1R,4S,6R,10S)-9-Hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0,]dodec-7-en-6-yl]nonan-2-yl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0,]dodec-7-ene-5-carboxylic acid	Generator

Chemical Formula

C₃₉H₆₈N₆O₃

Average Mass

669.0120 Da

Monoisotopic Mass

668.53529 Da

IUPAC Name

(2R)-9-[(1R,4S,6R,10S)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-en-6-yl]nonan-2-yl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@H]([C@@H](C)N=C(N1)N23)C(=O)O[C@H](C)CCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](C)N(O)C(=N1)N23

InChI Identifier

InChI=1S/C39H68N6O3/c1-5-6-7-8-9-12-15-18-30-25-34-22-23-35-36(29(4)40-38(41-30)44(34)35)37(46)48-28(3)17-14-11-10-13-16-19-31-26-33-21-20-32-24-27(2)45(47)39(42-31)43(32)33/h27-36,47H,5-26H2,1-4H3,(H,40,41)/t27-,28+,29+,30+,31+,32+,33-,34-,35-,36-/m0/s1

InChI Key

FMRPIQGALIIBOX-SPGHEWNSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Batzella sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

N-hydroxyguanidine
1,4,5,6-tetrahydropyrimidine
Hydropyrimidine
1,3-diazinane
Pyrrolidine
Guanidine
Carboxylic acid ester
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.73	ALOGPS
logP	7.84	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	11.36	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	192.85 m³·mol⁻¹	ChemAxon
Polarizability	81.55 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162852756

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Batzelladine G (NP0082773)

MOL for NP0082773 ((+)-Batzelladine G)

3D MOL for NP0082773 ((+)-Batzelladine G)

3D SDF for NP0082773 ((+)-Batzelladine G)

3D-SDF for NP0082773 ((+)-Batzelladine G)

PDB for NP0082773 ((+)-Batzelladine G)

3D PDB for NP0082773 ((+)-Batzelladine G)

SMILES for NP0082773 ((+)-Batzelladine G)

INCHI for NP0082773 ((+)-Batzelladine G)

Structure for NP0082773 ((+)-Batzelladine G)

3D Structure for NP0082773 ((+)-Batzelladine G)