BioLiP

PDB

BioLiP

PDB CCD ID:

A1AYH

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N O2 S

InChI:

InChI=1S/C14H14ClNO2S/c15-12-5-3-11(4-6-12)10-19-9-7-16-14(17)13-2-1-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)

InChIKey:

ZLSVDRZOHUGDIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(oc1)C(=O)NCCSCc2ccc(cc2)Cl
CACTVS 3.385	Clc1ccc(CSCCNC(=O)c2occc2)cc1
ACDLabs 12.01	O=C(NCCSCc1ccc(Cl)cc1)c1ccco1

Name:

N-(2-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)furan-2-carboxamide

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).