BioLiP

PDB

BioLiP

PDB CCD ID:

L3I

Number of entries in BioLiP:

Chemical formula:

C16 H17 Cl N2 O

InChI:

InChI=1S/C16H17ClN2O/c1-11-7-8-18-10-14(11)19-15(20)16(2,3)12-5-4-6-13(17)9-12/h4-10H,1-3H3,(H,19,20)

InChIKey:

QOWQEKIGADCHLL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl
ACDLabs 12.01	O=C(Nc1cnccc1C)C(C)(C)c1cccc(Cl)c1
CACTVS 3.385	Cc1ccncc1NC(=O)C(C)(C)c2cccc(Cl)c2

Name:

2-(3-chlorophenyl)-2-methyl-N-(4-methylpyridin-3-yl)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).