BioLiP

PDB

BioLiP

PDB CCD ID:

VMA

Number of entries in BioLiP:

Chemical formula:

C19 H17 N5 O S

InChI:

InChI=1S/C19H17N5OS/c1-13(16-10-6-7-11-20-16)26-19-22-17-15(12-21-23(17)2)18(25)24(19)14-8-4-3-5-9-14/h3-13H,1-2H3/t13-/m1/s1

InChIKey:

DFGGDGDTSVXBMC-CYBMUJFWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c12c(cnn1C)C(=O)N(C(=N2)SC(C)c3ccccn3)c4ccccc4
OpenEye OEToolkits 2.0.7	C[C@H](c1ccccn1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
OpenEye OEToolkits 2.0.7	CC(c1ccccn1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
CACTVS 3.385	C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccn4
CACTVS 3.385	C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccn4

Name:

1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]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).