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BioLiP

PDB CCD ID: 0J9
Number of entries in BioLiP: 13
Chemical formula: C19 H19 N5
InChI: InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)
InChIKey: XSHQBIXMLULFEV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2)N
CACTVS 3.370CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)ncnc14
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4c3ccccc3ccc4)C(C)(C)C)N
Name:1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL264406
ZINC: ZINC000002576349
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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