BioLiP

PDB

BioLiP

PDB CCD ID:

KVO

Number of entries in BioLiP:

Chemical formula:

C15 H15 Cl N2 O

InChI:

InChI=1S/C15H15ClN2O/c1-10-6-7-17-11(2)15(10)18-14(19)9-12-4-3-5-13(16)8-12/h3-8H,9H2,1-2H3,(H,18,19)

InChIKey:

XEOITIZTKXMLOT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1nccc(C)c1NC(=O)Cc1cccc(Cl)c1
CACTVS 3.385	Cc1ccnc(C)c1NC(=O)Cc2cccc(Cl)c2
OpenEye OEToolkits 2.0.7	Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)C

Name:

2-(3-chlorophenyl)-N-(2,4-dimethylpyridin-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).