BioLiP

PDB

BioLiP

PDB CCD ID:

WOL

Number of entries in BioLiP:

Chemical formula:

C24 H27 N O2

InChI:

InChI=1S/C24H27NO2/c1-23-10-9-17(26)12-16(23)5-6-18-19-7-8-22(27)24(19,2)20(13-21(18)23)15-4-3-11-25-14-15/h3-4,11-14,18-19,21H,5-10H2,1-2H3/t18-,19-,21-,23-,24+/m0/s1

InChIKey:

XWNGZWLWVUCVNS-ZGJXEWGXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C]12CCC(=O)C=C1CC[CH]3[CH]4CCC(=O)[C]4(C)C(=C[CH]23)c5cccnc5
ACDLabs 12.01	O=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C=C(c3cccnc3)C21C
CACTVS 3.385	C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)C(=C[C@H]23)c5cccnc5
OpenEye OEToolkits 2.0.7	CC12CCC(=O)C=C1CCC3C2C=C(C4(C3CCC4=O)C)c5cccnc5
OpenEye OEToolkits 2.0.7	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C=C([C@]4([C@H]3CCC4=O)C)c5cccnc5

Name:

12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione

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).