BioLiP

PDB

BioLiP

PDB CCD ID:

NZS

Number of entries in BioLiP:

Chemical formula:

C17 H20 N6 O3 S

InChI:

InChI=1S/C17H20N6O3S/c1-22-16-14(11-18-22)15(19-12-4-3-5-13(10-12)26-2)20-17(21-16)23-6-8-27(24,25)9-7-23/h3-5,10-11H,6-9H2,1-2H3,(H,19,20,21)

InChIKey:

IDYJWHSIWMIDKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S4(=O)CCN(c2nc(Nc1cccc(OC)c1)c3cnn(c3n2)C)CC4
OpenEye OEToolkits 1.7.0	Cn1c2c(cn1)c(nc(n2)N3CCS(=O)(=O)CC3)Nc4cccc(c4)OC
CACTVS 3.370	COc1cccc(Nc2nc(nc3n(C)ncc23)N4CC[S](=O)(=O)CC4)c1

Name:

6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChEMBL:

CHEMBL1234877

ZINC:

ZINC000058649801

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).