BioLiP

PDB

BioLiP

PDB CCD ID:

BXG

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl N3 O4

InChI:

InChI=1S/C17H12ClN3O4/c1-25-11-3-5-15-13(9-11)16(6-7-19-15)20-17(22)12-8-10(21(23)24)2-4-14(12)18/h2-9H,1H3,(H,19,20,22)

InChIKey:

CVTZAGCRUDYUGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2nccc(NC(=O)c3cc(ccc3Cl)[N+]([O-])=O)c2c1
ACDLabs 12.01	c1(cc(ccc1Cl)[N+]([O-])=O)C(Nc2ccnc3c2cc(cc3)OC)=O
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1)c(ccn2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]

Name:

2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide

ChEMBL:

CHEMBL5176512

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).