BioLiP

PDB

BioLiP

PDB CCD ID:

A4W

Number of entries in BioLiP:

Chemical formula:

C9 H9 Cl F N O S

InChI:

InChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13)

InChIKey:

FJMFVECBBBBHPH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)Cl)F)NC(=O)CCS
CACTVS 3.385	Fc1c(Cl)cccc1NC(=O)CCS

Name:

~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide

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).