BioLiP

PDB

BioLiP

PDB CCD ID:

0OB

Number of entries in BioLiP:

Chemical formula:

C11 H10 O2 S

InChI:

InChI=1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)

InChIKey:

KWKJBEPHOXIJJN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CCc2sc1ccccc1c2
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)cc(s2)CCC(=O)O
CACTVS 3.370	OC(=O)CCc1sc2ccccc2c1

Name:

3-(1-benzothiophen-2-yl)propanoic acid

ZINC:

ZINC000039271437

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).