BioLiP

PDB

BioLiP

PDB CCD ID:

SDT

Number of entries in BioLiP:

Chemical formula:

C19 H24 O4

InChI:

InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1

InChIKey:

YUHVBHDSVLKFNI-NJSLBKSFSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ccc(O)c(O)c1CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CCC2=O
CACTVS 3.341	Cc1ccc(O)c(O)c1CC[CH]2[CH]3CCC(=O)[C]3(C)CCC2=O
ACDLabs 10.04	O=C3C(CCc1c(ccc(O)c1O)C)C2C(C(=O)CC2)(CC3)C
OpenEye OEToolkits 1.5.0	Cc1ccc(c(c1CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C)O)O
OpenEye OEToolkits 1.5.0	Cc1ccc(c(c1CCC2C3CCC(=O)C3(CCC2=O)C)O)O

Name:

3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione;
3,4-dhsa

DrugBank:

DB08542

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).