BioLiP

PDB

BioLiP

PDB CCD ID:

GZA

Number of entries in BioLiP:

Chemical formula:

C17 H13 N5 O2

InChI:

InChI=1S/C17H13N5O2/c23-16-14-6-7-18-9-15(14)20-17(21-16)24-13-8-19-22(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,23)

InChIKey:

ZTYRLXUTLYBVHH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)Cn2cc(cn2)OC3=Nc4cnccc4C(=O)N3
ACDLabs 12.01	C(c1ccccc1)n2cc(cn2)OC=4NC(c3ccncc3N=4)=O
CACTVS 3.385	O=C1NC(=Nc2cnccc12)Oc3cnn(Cc4ccccc4)c3

Name:

2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL3771180

ZINC:

ZINC000221167567

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).