BioLiP

PDB

BioLiP

PDB CCD ID:

A1I4V

Number of entries in BioLiP:

Chemical formula:

C9 H10 Cl N O

InChI:

InChI=1S/C9H10ClNO/c1-6-3-4-8(5-9(6)10)11-7(2)12/h3-5H,1-2H3,(H,11,12)

InChIKey:

IGLVCWPPISIXPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1Cl)NC(=O)C
CACTVS 3.385	CC(=O)Nc1ccc(C)c(Cl)c1

Name:

~{N}-(3-chloranyl-4-methyl-phenyl)ethanamide

ChEMBL:

CHEMBL3186889

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).