BioLiP

PDB

BioLiP

PDB CCD ID:

A1IV6

Number of entries in BioLiP:

Chemical formula:

C20 H26 O2

InChI:

InChI=1S/C20H26O2/c1-12(21)13-3-5-15-14(11-13)4-6-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h3,5,11,16-19,22H,4,6-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

InChIKey:

LURXOLBKAUTYIC-SLHNCBLASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)c1ccc2c(c1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
CACTVS 3.385	CC(=O)c1ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2c1
OpenEye OEToolkits 2.0.7	CC(=O)c1ccc2c(c1)CCC3C2CCC4(C3CCC4O)C
CACTVS 3.385	CC(=O)c1ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2c1

Name:

1-[(8R,9S,13S,14S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]ethanone

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).