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BioLiP

PDB CCD ID: 9YJ
Number of entries in BioLiP: 1
Chemical formula: C15 H16 Cl N5 S
InChI: InChI=1S/C15H16ClN5S/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: PNPUVQZAAVTLKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)n1nc(Sc2cccc(Cl)c2)c3c(N)ncnc13
ACDLabs 12.01c1(N)ncnc2c1c(nn2C(C)(C)C)Sc3cc(Cl)ccc3
OpenEye OEToolkits 2.0.6CC(C)(C)n1c2c(c(ncn2)N)c(n1)Sc3cccc(c3)Cl
Name:1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL4065764
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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