BioLiP

PDB

BioLiP

PDB CCD ID:

W9W

Number of entries in BioLiP:

Chemical formula:

C17 H15 N O3 S

InChI:

InChI=1S/C17H15NO3S/c19-15(13-7-4-8-14(13)17(20)21)18-16-12(9-10-22-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,18,19)(H,20,21)

InChIKey:

WTIMMZFOZTXDOY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C1=C(CCC1)C(=O)Nc2sccc2c3ccccc3
ACDLabs 14.52	O=C(O)C=1CCCC=1C(=O)Nc1sccc1c1ccccc1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccsc2NC(=O)C3=C(CCC3)C(=O)O

Name:

2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopent-1-ene-1-carboxylic acid

ChEMBL:

CHEMBL3972884

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).