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BioLiP Library

PDB CCD ID: A5Y
Number of entries in BioLiP: 1
Chemical formula: C21 H17 F N4 O2 S
InChI: InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2
InChIKey: IBYYWHNJSYBLSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5COC5
CACTVS 3.385Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2c4ccccc4)C5COC5)c1
ACDLabs 12.01N3(C(c2cn(C1COC1)nc2N=C3SCc4cc(ccc4)F)=O)c5ccccc5
Name:6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL4210115
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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