BioLiP

PDB

BioLiP

PDB CCD ID:

BZ5

Number of entries in BioLiP:

Chemical formula:

C16 H16 O6 S

InChI:

InChI=1S/C16H16O6S/c17-11-7-16(22,15(20)21)10(13(18)14(11)19)6-8-1-2-12-9(5-8)3-4-23-12/h1-5,10-11,14,17,19,22H,6-7H2,(H,20,21)/t10-,11+,14-,16+/m0/s1

InChIKey:

WFQJMZIPFQUOBR-FJXFWJLJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1C[C](O)([CH](Cc2ccc3sccc3c2)C(=O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.9.2	c1cc2c(ccs2)cc1CC3C(=O)C(C(CC3(C(=O)O)O)O)O
OpenEye OEToolkits 1.9.2	c1cc2c(ccs2)cc1C[C@H]3C(=O)[C@H]([C@@H](C[C@@]3(C(=O)O)O)O)O
CACTVS 3.385	O[C@@H]1C[C@@](O)([C@@H](Cc2ccc3sccc3c2)C(=O)[C@H]1O)C(O)=O
ACDLabs 12.01	O=C(O)C1(O)CC(O)C(O)C(=O)C1Cc3cc2c(scc2)cc3

Name:

(1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid

ZINC:

ZINC000095920799

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).