BioLiP

PDB

BioLiP

PDB CCD ID:

KK9

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl N O2

InChI:

InChI=1S/C16H16ClNO2/c1-3-16(19)18-13-7-4-11(2)15(10-13)20-14-8-5-12(17)6-9-14/h4-10H,3H2,1-2H3,(H,18,19)

InChIKey:

BKDZWIAMJCUKRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc(c(c1)Oc2ccc(cc2)Cl)C
CACTVS 3.385	CCC(=O)Nc1ccc(C)c(Oc2ccc(Cl)cc2)c1

Name:

N-[3-(4-chloranylphenoxy)-4-methyl-phenyl]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).