BioLiP

PDB

BioLiP

PDB CCD ID:

C0W

Number of entries in BioLiP:

Chemical formula:

C11 H8 O2 S2

InChI:

InChI=1S/C11H8O2S2/c12-11(13)9(14)5-7-6-15-10-4-2-1-3-8(7)10/h1-6,14H,(H,12,13)/b9-5-

InChIKey:

RAMCKYVBVNEIFT-UITAMQMPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C(S)=Cc1csc2ccccc12
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(cs2)C=C(C(=O)O)S
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(cs2)/C=C(/C(=O)O)\S
CACTVS 3.385	OC(=O)\C(S)=C\c1csc2ccccc12

Name:

(~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid

ChEMBL:

CHEMBL4126927

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).