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BioLiP

PDB CCD ID: 1FB
Number of entries in BioLiP: 2
Chemical formula: C15 H16 Cl N5 O
InChI: InChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
InChIKey: FOCSESRERLFAOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13
ACDLabs 12.01Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3
OpenEye OEToolkits 1.7.6CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl
Name:1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL4087915
ZINC: ZINC000095920978
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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