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BioLiP

PDB CCD ID: U43
Number of entries in BioLiP: 1
Chemical formula: C8 H9 F3 N2
InChI: InChI=1S/C8H9F3N2/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4,13H,12H2,1H3
InChIKey: KWYSQBACVABOFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CNc1ccc(cc1N)C(F)(F)F
ACDLabs 12.01Nc1cc(ccc1NC)C(F)(F)F
Name:N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine
ZINC: ZINC000000112270
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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