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BioLiP

PDB CCD ID: VB0
Number of entries in BioLiP: 2
Chemical formula: C15 H13 F N4
InChI: InChI=1S/C15H13FN4/c16-12-4-2-1-3-10(12)13-11(8-7-9-5-6-9)14(17)20-15(18)19-13/h1-4,9H,5-6H2,(H4,17,18,19,20)
InChIKey: GKZUWPJVDMAAMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2c(c(nc(n2)N)N)C#CC3CC3)F
CACTVS 3.385Nc1nc(N)c(C#CC2CC2)c(n1)c3ccccc3F
Name:5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine
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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