BioLiP

PDB

BioLiP

PDB CCD ID:

VMG

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O2 S

InChI:

InChI=1S/C22H22N4O2S/c1-15(17-6-4-3-5-7-17)29-22-24-20-19(14-23-25(20)2)21(28)26(22)18-10-8-16(9-11-18)12-13-27/h3-11,14-15,27H,12-13H2,1-2H3/t15-/m1/s1

InChIKey:

ZYDLSTYFDFDODX-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc3)c4ccccc4
OpenEye OEToolkits 2.0.7	C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CCO
ACDLabs 12.01	O=C2c1cnn(c1N=C(N2c3ccc(CCO)cc3)SC(C)c4ccccc4)C
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CCO
CACTVS 3.385	C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CCO)cc3)c4ccccc4

Name:

5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-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).