BioLiP

PDB

BioLiP

PDB CCD ID:

J4A

Number of entries in BioLiP:

Chemical formula:

C24 H24 N4 O2

InChI:

InChI=1S/C24H24N4O2/c1-16-20(17-10-12-19(29)13-11-17)24(30)28-23(25-16)22(27-14-6-3-7-15-27)21(26-28)18-8-4-2-5-9-18/h2,4-5,8-13,25,29H,3,6-7,14-15H2,1H3

InChIKey:

JDHPOXNOROPDTE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c5(ccc(C3=C(Nc2c(c(c1ccccc1)nn2C3=O)N4CCCCC4)C)cc5)O
OpenEye OEToolkits 2.0.6	CC1=C(C(=O)n2c(c(c(n2)c3ccccc3)N4CCCCC4)N1)c5ccc(cc5)O
CACTVS 3.385	CC1=C(C(=O)n2nc(c3ccccc3)c(N4CCCCC4)c2N1)c5ccc(O)cc5

Name:

6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ChEMBL:

CHEMBL4560666

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).