BioLiP

PDB

BioLiP

PDB CCD ID:

758

Number of entries in BioLiP:

Chemical formula:

C16 H19 Cl N4 O2

InChI:

InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)

InChIKey:

MBAHGUNQNAJTLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc2[nH]ccn2
OpenEye OEToolkits 2.0.5	CC(C)(C)C(=O)NCc1ccc(c(c1)C(=O)Nc2[nH]ccn2)Cl
ACDLabs 12.01	c1(ccc(c(c1)C(=O)Nc2nccn2)Cl)CNC(=O)C(C)(C)C

Name:

2-chloro-5-{[(2,2-dimethylpropanoyl)amino]methyl}-N-(1H-imidazol-2-yl)benzamide

ChEMBL:

CHEMBL2152712

ZINC:

ZINC000095578298

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).