BioLiP

PDB

BioLiP

PDB CCD ID:

QR3

Number of entries in BioLiP:

Chemical formula:

C21 H24 N6 O3

InChI:

InChI=1S/C21H24N6O3/c1-14-5-6-18(24-23-14)20-17(15(2)30-25-20)11-27-19(28)9-16(10-22-27)26-12-21(13-26)7-3-4-8-29-21/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3

InChIKey:

QYKLVMLNXMQKCM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1onc(c1CN2N=CC(=CC2=O)N3CC4(CCCCO4)C3)c5ccc(C)nn5
OpenEye OEToolkits 3.1.0.0	Cc1ccc(nn1)c2c(c(on2)C)CN3C(=O)C=C(C=N3)N4CC5(C4)CCCCO5

Name:

2-[[5-methyl-3-(6-methylpyridazin-3-yl)-1,2-oxazol-4-yl]methyl]-5-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazin-3-one

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).