BioLiP

PDB

BioLiP

PDB CCD ID:

ZQJ

Number of entries in BioLiP:

Chemical formula:

C8 H11 N3 O

InChI:

InChI=1S/C8H11N3O/c1-11-8(12)4-6-5-9-3-2-7(6)10-11/h4,9H,2-3,5H2,1H3

InChIKey:

VQKHNWPVBIRRNP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=O)C=C2CNCCC2=N1
CACTVS 3.385	CN1N=C2CCNCC2=CC1=O
ACDLabs 12.01	O=C1C=C2CNCCC2=NN1C

Name:

2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one

ZINC:

ZINC000063169781

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).