BioLiP

PDB

BioLiP

PDB CCD ID:

GW9

Number of entries in BioLiP:

Chemical formula:

C13 H9 Cl N2 O3

InChI:

InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)

InChIKey:

DNTSIBUQMRRYIU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
ACDLabs 10.04	O=C(c1cc(ccc1Cl)[N+]([O-])=O)Nc2ccccc2

Name:

2-chloro-5-nitro-N-phenylbenzamide

ChEMBL:

CHEMBL375270

DrugBank:

DB07863

ZINC:

ZINC000000039173

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).