BioLiP

PDB

BioLiP

PDB CCD ID:

D59

Number of entries in BioLiP:

Chemical formula:

C14 H10 Cl2 N2 O3

InChI:

InChI=1S/C14H10Cl2N2O3/c1-8-12(3-2-4-13(8)18(20)21)14(19)17-11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,19)

InChIKey:

NKIJNFMSYDSAJK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(cccc1[N+]([O-])=O)C(=O)Nc2cc(Cl)cc(Cl)c2
ACDLabs 12.01	Clc2cc(NC(=O)c1cccc([N+]([O-])=O)c1C)cc(Cl)c2
OpenEye OEToolkits 1.7.6	Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2cc(cc(c2)Cl)Cl

Name:

N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide

ChEMBL:

CHEMBL217893

ZINC:

ZINC000000304714

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).