BioLiP

PDB

BioLiP

PDB CCD ID:

W9W

Number of entries in BioLiP:

Chemical formula:

C17 H19 N O3 S

InChI:

InChI=1S/C17H19NO3S/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/h1-3,5-6,12,22H,4,7-10H2,(H,18,19)(H,20,21)/t12-/m1/s1

InChIKey:

XDQKNESBEHMSDU-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2CCS=C2NC(=O)C3=C(CCC3)C(=O)O
CACTVS 3.385	OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[CH]2c3ccccc3
ACDLabs 12.01	O=C(O)C=1CCCC=1C(=O)NC1=SCCC1c1ccccc1
CACTVS 3.385	OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[C@@H]2c3ccccc3

Name:

2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

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).