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BioLiP Library

PDB CCD ID: 9XP
Number of entries in BioLiP: 1
Chemical formula: C15 H17 Cl N6
InChI: InChI=1S/C15H17ClN6/c1-15(2,3)22-14-11(12(17)18-8-19-14)13(21-22)20-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H,20,21)(H2,17,18,19)
InChIKey: GOBSWYSUEYZTQX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)n1c2c(c(ncn2)N)c(n1)Nc3cccc(c3)Cl
ACDLabs 12.01C(n2nc(c1c2ncnc1N)Nc3cccc(Cl)c3)(C)(C)C
CACTVS 3.385CC(C)(C)n1nc(Nc2cccc(Cl)c2)c3c(N)ncnc13
Name:1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
ChEMBL: CHEMBL4086945

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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