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BioLiP

PDB CCD ID: NZS
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01O=S4(=O)CCN(c2nc(Nc1cccc(OC)c1)c3cnn(c3n2)C)CC4
OpenEye OEToolkits 1.7.0Cn1c2c(cn1)c(nc(n2)N3CCS(=O)(=O)CC3)Nc4cccc(c4)OC
CACTVS 3.370COc1cccc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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