BioLiP

PDB

BioLiP

PDB CCD ID:

GZK

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl2 N4 O3 S

InChI:

InChI=1S/C16H14Cl2N4O3S/c17-13-2-1-10(5-14(13)18)7-21-9-19-15-12(16(21)23)6-20-22(15)11-3-4-26(24,25)8-11/h1-2,5-6,9,11H,3-4,7-8H2/t11-/m1/s1

InChIKey:

PPZWUQVIYVDZNY-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1CN2C=Nc3c(cnn3[C@@H]4CCS(=O)(=O)C4)C2=O)Cl)Cl
CACTVS 3.385	Clc1ccc(CN2C=Nc3n(ncc3C2=O)[CH]4CC[S](=O)(=O)C4)cc1Cl
CACTVS 3.385	Clc1ccc(CN2C=Nc3n(ncc3C2=O)[C@@H]4CC[S](=O)(=O)C4)cc1Cl
OpenEye OEToolkits 2.0.6	c1cc(c(cc1CN2C=Nc3c(cnn3C4CCS(=O)(=O)C4)C2=O)Cl)Cl

Name:

1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one

ZINC:

ZINC000016849818

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).