BioLiP

PDB

BioLiP

PDB CCD ID:

A1CA8

Number of entries in BioLiP:

Chemical formula:

C12 H11 N O2 S

InChI:

InChI=1S/C12H11NO2S/c14-12(15)10-3-1-2-4-11(10)13-7-9-5-6-16-8-9/h1-6,8,13H,7H2,(H,14,15)

InChIKey:

CQPYVRZZIPFQIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(O)c1ccccc1NCc1ccsc1
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)C(=O)O)NCc2ccsc2
CACTVS 3.385	OC(=O)c1ccccc1NCc2cscc2

Name:

2-{[(thiophen-3-yl)methyl]amino}benzoic acid

ChEMBL:

CHEMBL1441332

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).