BioLiP

PDB

BioLiP

PDB CCD ID:

A1IV5

Number of entries in BioLiP:

Chemical formula:

C19 H26 O2

InChI:

InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1

InChIKey:

ULAADVBNYHGIBP-GFEQUFNTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC12CCC3c4ccc(cc4CCC3C1CCC2O)OC
CACTVS 3.385	COc1ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2c1
CACTVS 3.385	COc1ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2c1
OpenEye OEToolkits 2.0.7	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OC

Name:

(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

ChEMBL:

CHEMBL116468

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).