BioLiP

PDB

BioLiP

PDB CCD ID:

M5I

Number of entries in BioLiP:

Chemical formula:

C14 H13 Cl N2 O

InChI:

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

InChIKey:

VKQLRXLEZSWDDW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1CC(=O)Nc2cccc(c2)Cl
ACDLabs 12.01	O=C(Cc1cnccc1C)Nc1cccc(Cl)c1
CACTVS 3.385	Cc1ccncc1CC(=O)Nc2cccc(Cl)c2

Name:

N-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)acetamide

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).