BioLiP

PDB

BioLiP

PDB CCD ID:

VLY

Number of entries in BioLiP:

Chemical formula:

C20 H18 N4 O S

InChI:

InChI=1S/C20H18N4OS/c1-14(15-9-5-3-6-10-15)26-20-22-18-17(13-21-23(18)2)19(25)24(20)16-11-7-4-8-12-16/h3-14H,1-2H3/t14-/m1/s1

InChIKey:

JNPNRKXZLIGUCT-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
CACTVS 3.385	C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
ACDLabs 12.01	C2(=O)N(c1ccccc1)C(=Nc3c2cnn3C)SC(C)c4ccccc4
CACTVS 3.385	C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4

Name:

1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ChEMBL:

CHEMBL4876602

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).