BioLiP

PDB

BioLiP

PDB CCD ID:

VM4

Number of entries in BioLiP:

Chemical formula:

C20 H18 N4 O2 S

InChI:

InChI=1S/C20H18N4O2S/c1-13(14-7-6-10-16(25)11-14)27-20-22-18-17(12-21-23(18)2)19(26)24(20)15-8-4-3-5-9-15/h3-13,25H,1-2H3/t13-/m1/s1

InChIKey:

RTSMRTUJWIBZAN-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc(c1)O)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
CACTVS 3.385	C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4cccc(O)c4
ACDLabs 12.01	O=C2N(c1ccccc1)C(=Nc3c2cnn3C)SC(C)c4cc(ccc4)O
OpenEye OEToolkits 2.0.7	CC(c1cccc(c1)O)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
CACTVS 3.385	C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4cccc(O)c4

Name:

6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-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).