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BioLiP

PDB CCD ID: 16W
Number of entries in BioLiP: 4
Chemical formula: C17 H18 Cl N5 O2
InChI: InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)
InChIKey: AUMDBEHGJRZSOO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C4CCOCC4
ACDLabs 12.01Clc4cccc(OCc1nn(c2ncnc(N)c12)C3CCOCC3)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)OCc2c3c(ncnc3n(n2)C4CCOCC4)N
Name:3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL2069623
ZINC: ZINC000043207291
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).
  • 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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