BioLiP

PDB

BioLiP

PDB CCD ID:

EEY

Number of entries in BioLiP:

Chemical formula:

C12 H8 Cl N3 O3

InChI:

InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)

InChIKey:

FRPJSHKMZHWJBE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(Nc1ccncc1)(c2c(ccc(c2)[N+](=O)[O-])Cl)=O
OpenEye OEToolkits 2.0.6	c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc2)Cl
CACTVS 3.385	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2

Name:

2-chloro-5-nitro-N-(pyridin-4-yl)benzamide

ChEMBL:

CHEMBL510698

ZINC:

ZINC000000003381

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).