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BioLiP

PDB CCD ID: KMM
Number of entries in BioLiP: 10
Chemical formula: C19 H24 F3 N3
InChI: InChI=1S/C19H24F3N3/c1-12-9-14(24-17(23)10-12)6-7-15-18(21)13(5-4-8-25(2)3)11-16(20)19(15)22/h9-11H,4-8H2,1-3H3,(H2,23,24)
InChIKey: ZAJCMGYRPZNQGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1F
ACDLabs 12.01c2(CCc1cc(C)cc(n1)N)c(c(CCCN(C)C)cc(c2F)F)F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2c(c(cc(c2F)F)CCCN(C)C)F
Name:6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL4455796
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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