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BioLiP

PDB CCD ID: A1AEI
Number of entries in BioLiP: 9
Chemical formula: C13 H10 F3 N7
InChI: InChI=1S/C13H10F3N7/c1-7-6-10(13(14,15)16)19-12(17-7)18-9-5-3-2-4-8(9)11-20-22-23-21-11/h2-6H,1H3,(H,17,18,19)(H,20,21,22,23)
InChIKey: XXKGCSWBGJTTJM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(nc(Nc2ccccc2c3[nH]nnn3)n1)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)Nc2ccccc2c3[nH]nnn3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(C)nc(n1)Nc1ccccc1c1nnn[NH]1
Name:4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine
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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