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BioLiP

PDB CCD ID: 8QL
Number of entries in BioLiP: 1
Chemical formula: C19 H30 O2
InChI: InChI=1S/C19H30O2/c1-18-7-3-4-14(18)13-11-17(21)16-10-12(20)5-9-19(16,2)15(13)6-8-18/h10,12-15,17,20-21H,3-9,11H2,1-2H3/t12-,13-,14+,15-,17-,18-,19+/m0/s1
InChIKey: ILCBKPIQQXGQQW-FHIGQFGOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12CCC[CH]1[CH]3C[CH](O)C4=C[CH](O)CC[C]4(C)[CH]3CC2
OpenEye OEToolkits 2.0.6CC12CCCC1C3CC(C4=CC(CCC4(C3CC2)C)O)O
OpenEye OEToolkits 2.0.6C[C@@]12CCC[C@@H]1[C@@H]3C[C@@H](C4=C[C@H](CC[C@@]4([C@H]3CC2)C)O)O
CACTVS 3.385C[C@@]12CCC[C@@H]1[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC2
Name:(3S,6S,8S,9S,10R,13S,14R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
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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