BioLiP

PDB

BioLiP

PDB CCD ID:

M7X

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl N2 O

InChI:

InChI=1S/C14H13ClN2O/c1-10-5-13(9-16-8-10)17-14(18)7-11-3-2-4-12(15)6-11/h2-6,8-9H,7H2,1H3,(H,17,18)

InChIKey:

BMYRQBMWNFDONV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl
ACDLabs 12.01	O=C(Nc1cc(C)cnc1)Cc1cccc(Cl)c1
CACTVS 3.385	Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

Name:

2-(3-chlorophenyl)-N-(5-methylpyridin-3-yl)acetamide

ChEMBL:

CHEMBL4784276

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).