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BioLiP

PDB CCD ID: 530
Number of entries in BioLiP: 1
Chemical formula: C16 H15 F2 N5 O2
InChI: InChI=1S/C16H15F2N5O2/c17-9-1-2-13(12(18)7-9)25-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-24-6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23)
InChIKey: LOAPRHLXCJAODL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)F)Oc2ncc3c(n2)[nH]nc3NC4CCOCC4
CACTVS 3.341Fc1ccc(Oc2ncc3c([nH]nc3NC4CCOCC4)n2)c(F)c1
ACDLabs 10.04Fc4ccc(Oc1ncc2c(nnc2n1)NC3CCOCC3)c(F)c4
Name:6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
ChEMBL: CHEMBL1230350
ZINC: ZINC000058631439
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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