BioLiP

PDB

BioLiP

PDB CCD ID:

N3I

Number of entries in BioLiP:

Chemical formula:

C15 H15 Cl N2 O2

InChI:

InChI=1S/C15H15ClN2O2/c1-10-3-4-17-9-14(10)18-15(19)7-11-5-12(16)8-13(6-11)20-2/h3-6,8-9H,7H2,1-2H3,(H,18,19)

InChIKey:

WXCJKPMYIYFEDR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cnccc1C)Cc1cc(OC)cc(Cl)c1
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)OC
CACTVS 3.385	COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

Name:

2-(3-chloro-5-methoxyphenyl)-N-(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).