BioLiP

PDB

BioLiP

PDB CCD ID:

JXI

Number of entries in BioLiP:

Chemical formula:

C18 H16 N6 O

InChI:

InChI=1S/C18H16N6O/c1-23-11-14(12-6-4-3-5-7-12)20-16(23)9-8-15-21-17-13(18(25)22-15)10-19-24(17)2/h3-11H,1-2H3,(H,21,22,25)/b9-8+

InChIKey:

QWEVUBZNBIDEBQ-CMDGGOBGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1cc(nc1C=CC2=Nc3c(cnn3C)C(=O)N2)c4ccccc4
ACDLabs 14.52	Cn1cc(nc1/C=C/C1=Nc2c(cnn2C)C(=O)N1)c1ccccc1
OpenEye OEToolkits 3.1.0.0	Cn1cc(nc1/C=C/C2=Nc3c(cnn3C)C(=O)N2)c4ccccc4
CACTVS 3.385	Cn1cc(nc1\C=C\C2=Nc3n(C)ncc3C(=O)N2)c4ccccc4
CACTVS 3.385	Cn1cc(nc1C=CC2=Nc3n(C)ncc3C(=O)N2)c4ccccc4

Name:

1-methyl-6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-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).