BioLiP

PDB

BioLiP

PDB CCD ID:

2NB

Number of entries in BioLiP:

Chemical formula:

C9 H7 N3 O2

InChI:

InChI=1S/C9H7N3O2/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h1-5H,(H2,10,11)

InChIKey:

SKPRPEJLFKCOAB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(c(cn2)[N+](=O)[O-])N
CACTVS 3.385	Nc1c2ccccc2ncc1[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c1c(c2ccccc2nc1)N

Name:

3-nitroquinolin-4-amine

ZINC:

ZINC000026895565

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).