BioLiP

PDB

BioLiP

PDB CCD ID:

A1CC6

Number of entries in BioLiP:

Chemical formula:

C19 H17 N7 O3

InChI:

InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)

InChIKey:

QTRXIFVSTWXRJJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN1c2c(n(cn2)CC(=O)Nc3ccc(nn3)c4ccccc4)C(=O)N(C1=O)C
CACTVS 3.385	CN1C(=O)N(C)c2ncn(CC(=O)Nc3ccc(nn3)c4ccccc4)c2C1=O
ACDLabs 14.52	O=C1c2n(cnc2N(C)C(=O)N1C)CC(=O)Nc1ccc(nn1)c1ccccc1

Name:

2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide

ChEMBL:

CHEMBL3633802

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).