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BioLiP Library

PDB CCD ID: BY7
Number of entries in BioLiP: 4
Chemical formula: C20 H26 F3 N3
InChI: InChI=1S/C20H26F3N3/c1-14-9-18(25-19(24)10-14)7-6-16-11-15(5-4-8-26(2)3)12-17(13-16)20(21,22)23/h9-13H,4-8H2,1-3H3,(H2,24,25)
InChIKey: CTKGSJUPWJLHAK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(CCCN(C)C)cc(c1)CCc2nc(N)cc(c2)C
CACTVS 3.385CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)C(F)(F)F)CCCN(C)C
Name:6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL4084484
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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