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BioLiP

PDB CCD ID: K6M
Number of entries in BioLiP: 2
Chemical formula: C15 H21 F3 N2 O
InChI: InChI=1S/C15H21F3N2O/c1-14(2,3)20-9-5-8-19-13(21)11-6-4-7-12(10-11)15(16,17)18/h4,6-7,10,20H,5,8-9H2,1-3H3,(H,19,21)
InChIKey: UTBTYWGTMLPLJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(CCCNC(C)(C)C)C(c1cc(ccc1)C(F)(F)F)=O
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(C)(C)NCCCNC(=O)c1cccc(c1)C(F)(F)F
Name:N-[3-(tert-butylamino)propyl]-3-(trifluoromethyl)benzamide
ChEMBL: CHEMBL4164098
ZINC: ZINC000261175373
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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