BioLiP

PDB

BioLiP

PDB CCD ID:

JXI

Number of entries in BioLiP:

Chemical formula:

C18 H22 N6 O

InChI:

InChI=1S/C18H22N6O/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/h3-7,14,19H,8-11H2,1-2H3,(H,21,22,25)/t14-/m0/s1

InChIKey:

YWNHEXXUQYGDSR-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C[C@H](N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c4ccccc4
ACDLabs 12.01	CN1CC(N=C1CCC=1NC(=O)C=2CNN(C)C=2N=1)c1ccccc1
CACTVS 3.385	CN1C[CH](N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c4ccccc4
OpenEye OEToolkits 2.0.7	CN1CC(N=C1CCC2=NC3=C(CNN3C)C(=O)N2)c4ccccc4

Name:

1-methyl-6-{2-[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-1,2,3,5-tetrahydro-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).