BioLiP

PDB

BioLiP

PDB CCD ID:

A1I71

Number of entries in BioLiP:

Chemical formula:

C18 H15 N6 O2

InChI:

InChI=1S/C18H15N6O2/c1-23-11-13(10-21-23)14-5-2-4-12-9-20-17(8-15(12)14)22-18-16(24(25)26)6-3-7-19-18/h2-11H,1H3,(H,25,26)(H,19,20,22)/q+1

InChIKey:

FLMRXTCBMHGQAU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2cccc3cnc(Nc4ncccc4[N+](O)=O)cc23
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4c(cccn4)[N+](=O)O

Name:

~{N}-(3-nitropyridin-2-yl)isoquinolin-3-amine

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).