BioLiP

PDB

BioLiP

PDB CCD ID:

OHC

Number of entries in BioLiP:

Chemical formula:

C17 H18 Cl N3 O2

InChI:

InChI=1S/C17H18ClN3O2/c1-11-3-4-19-10-16(11)21-17(23)8-13-5-14(7-15(18)6-13)9-20-12(2)22/h3-7,10H,8-9H2,1-2H3,(H,20,22)(H,21,23)

InChIKey:

XDVRTJWPDGZLAS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)CNC(=O)C
ACDLabs 12.01	O=C(Nc1cnccc1C)Cc1cc(CNC(C)=O)cc(Cl)c1
CACTVS 3.385	CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

Name:

2-[3-(acetamidomethyl)-5-chlorophenyl]-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).