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BioLiP

PDB CCD ID: TFD
Number of entries in BioLiP: 1
Chemical formula: C18 H16 Cl F3 N6
InChI: InChI=1S/C18H16ClF3N6/c1-11-15(19)17(28-16(26-11)12-5-2-3-8-23-12)25-10-9-24-14-7-4-6-13(27-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,24,27)(H,25,26,28)
InChIKey: BDLJLGRTYOMPEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(nc(n1)c2ccccn2)NCCNc3cccc(n3)C(F)(F)F)Cl
CACTVS 3.370Cc1nc(nc(NCCNc2cccc(n2)C(F)(F)F)c1Cl)c3ccccn3
ACDLabs 12.01FC(F)(F)c1nc(ccc1)NCCNc2nc(nc(c2Cl)C)c3ncccc3
Name:N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'-[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
ChEMBL: CHEMBL2392771
ZINC: ZINC000020458540
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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