BioLiP

PDB

BioLiP

PDB CCD ID:

KRH

Number of entries in BioLiP:

Chemical formula:

C25 H26 N6 O2

InChI:

InChI=1S/C25H26N6O2/c1-16(2)13-30-23-21(24(32)29(4)25(30)33)22(20-12-26-15-28(20)3)31(27-23)14-18-10-7-9-17-8-5-6-11-19(17)18/h5-12,15-16H,13-14H2,1-4H3

InChIKey:

QJBUEINIMXZUED-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C3c2c(c1cncn1C)n(nc2N(C(=O)N3C)CC(C)C)Cc5c4ccccc4ccc5
CACTVS 3.385	CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5cncn5C
OpenEye OEToolkits 1.9.2	CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5cncn5C)C(=O)N(C1=O)C

Name:

5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

ChEMBL:

CHEMBL2088120

ZINC:

ZINC000084703921

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).