BioLiP

PDB

BioLiP

PDB CCD ID:

I90

Number of entries in BioLiP:

Chemical formula:

C25 H20 N6 O3

InChI:

InChI=1S/C25H20N6O3/c1-29-16-21(15-27-29)20-12-19-11-17(5-6-23(19)26-14-20)9-10-30-25(32)8-7-24(28-30)18-3-2-4-22(13-18)31(33)34/h2-8,11-16H,9-10H2,1H3

InChIKey:

CLULHEURWZPEMA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cc3cc(ccc3nc2)CCN4C(=O)C=CC(=N4)c5cccc(c5)[N+](=O)[O-]
CACTVS 3.385	Cn1cc(cn1)c2cnc3ccc(CCN4N=C(C=CC4=O)c5cccc(c5)[N+]([O-])=O)cc3c2

Name:

2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-(3-nitrophenyl)pyridazin-3-one

ChEMBL:

CHEMBL5175646

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).