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BioLiP

PDB CCD ID: NQ8
Number of entries in BioLiP: 2
Chemical formula: C19 H30 O
InChI: InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
InChIKey: VMNRNUNYBVFVQI-QYXZOKGRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CC(=O)CC[C@@]4([C@H]3CC2)C
CACTVS 3.385C[C]12CCC[CH]1[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC2
OpenEye OEToolkits 2.0.7CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C
CACTVS 3.385C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC2
Name:(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
ZINC: ZINC000004721039
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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