data_LGD
# 
_chem_comp.id                                    LGD 
_chem_comp.name                                  6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H9 F9 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIFLUOROMETHYL-2-QUINOLINONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        392.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LGD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
LGD N1   N1   N 0 1 Y N N 1.934  25.852 4.677 -2.679 3.695  0.076  N1   LGD 1  
LGD C2   C2   C 0 1 Y N N 3.321  25.626 4.765 -2.872 5.058  0.100  C2   LGD 2  
LGD C3   C3   C 0 1 Y N N 4.231  26.740 4.930 -1.645 5.896  0.109  C3   LGD 3  
LGD C4   C4   C 0 1 Y N N 3.716  28.113 5.001 -0.412 5.364  0.093  C4   LGD 4  
LGD F1   F1   F 0 1 N N N 4.496  29.901 6.380 1.931  5.504  0.082  F1   LGD 5  
LGD F2   F2   F 0 1 N N N 6.042  28.846 5.256 0.820  7.053  -0.976 F2   LGD 6  
LGD F3   F3   F 0 1 N N N 4.651  30.295 4.288 0.834  7.018  1.204  F3   LGD 7  
LGD C5   C5   C 0 1 Y N N 2.260  28.329 4.903 -0.256 3.894  0.067  C5   LGD 8  
LGD C6   C6   C 0 1 Y N N 1.635  29.637 4.955 0.993  3.256  0.050  C6   LGD 9  
LGD C7   C7   C 0 1 Y N N 0.199  29.840 4.868 1.082  1.861  0.026  C7   LGD 10 
LGD C8   C8   C 0 1 Y N N -0.640 28.627 4.717 -0.073 1.083  0.019  C8   LGD 11 
LGD C9   C9   C 0 1 Y N N -0.061 27.306 4.650 -1.322 1.698  0.035  C9   LGD 12 
LGD C10  C10  C 0 1 Y N N 1.369  27.143 4.738 -1.409 3.094  0.059  C10  LGD 13 
LGD C11  C11  C 0 1 N N N 4.760  29.324 5.199 0.805  6.244  0.101  C11  LGD 14 
LGD C12  C12  C 0 1 N N N -1.855 31.567 4.915 2.736  0.335  1.074  C12  LGD 15 
LGD N13  N13  N 0 1 N N N -0.362 31.267 4.937 2.348  1.238  0.009  N13  LGD 16 
LGD C14  C14  C 0 1 N N N 0.507  32.456 4.794 3.271  1.483  -1.082 C14  LGD 17 
LGD F4   F4   F 0 1 N N N -3.640 31.712 5.947 3.591  0.221  3.261  F4   LGD 18 
LGD F5   F5   F 0 1 N N N -2.516 30.168 6.651 4.325  1.829  1.984  F5   LGD 19 
LGD F6   F6   F 0 1 N N N -1.925 32.057 7.265 2.291  1.905  2.783  F6   LGD 20 
LGD C15  C15  C 0 1 N N N -2.397 31.355 6.224 3.239  1.084  2.282  C15  LGD 21 
LGD F7   F7   F 0 1 N N N 0.408  34.303 4.128 3.824  0.877  -3.285 F7   LGD 22 
LGD F8   F8   F 0 1 N N N 1.979  33.186 3.467 3.033  -0.687 -1.987 F8   LGD 23 
LGD F9   F9   F 0 1 N N N 0.147  32.842 2.591 1.710  0.877  -2.750 F9   LGD 24 
LGD C16  C16  C 0 1 N N N 0.766  33.105 3.747 2.952  0.628  -2.283 C16  LGD 25 
LGD O21  O21  O 0 1 N N N 3.734  24.479 4.706 -3.980 5.591  0.116  O21  LGD 26 
LGD HN1  HN1  H 0 1 N N N 1.325  25.066 4.567 -3.494 3.089  0.069  HN1  LGD 27 
LGD H3   H3   H 0 1 N N N 5.294  26.560 5.001 -1.797 6.971  0.128  H3   LGD 28 
LGD H9   H9   H 0 1 N N N -0.698 26.441 4.534 -2.219 1.085  0.029  H9   LGD 29 
LGD H8   H8   H 0 1 N N N -1.713 28.734 4.655 -0.011 -0.002 0.001  H8   LGD 30 
LGD H6   H6   H 0 1 N N N 2.269  30.504 5.064 1.914  3.834  0.054  H6   LGD 31 
LGD H121 1H12 H 0 0 N N N -2.016 32.613 4.614 1.861  -0.269 1.330  H121 LGD 32 
LGD H122 2H12 H 0 0 N N N -2.355 30.902 4.196 3.512  -0.328 0.680  H122 LGD 33 
LGD H141 1H14 H 0 0 N N N 1.492  32.101 5.131 3.209  2.545  -1.336 H141 LGD 34 
LGD H142 2H14 H 0 0 N N N -0.117 33.197 5.315 4.280  1.273  -0.715 H142 LGD 35 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
LGD N1  HN1  SING N N 1  
LGD N1  C2   SING Y N 2  
LGD N1  C10  SING Y N 3  
LGD C2  O21  DOUB N N 4  
LGD C2  C3   SING Y N 5  
LGD C3  H3   SING N N 6  
LGD C3  C4   DOUB Y N 7  
LGD C4  C5   SING Y N 8  
LGD C4  C11  SING N N 9  
LGD F1  C11  SING N N 10 
LGD F2  C11  SING N N 11 
LGD F3  C11  SING N N 12 
LGD C5  C10  DOUB Y N 13 
LGD C5  C6   SING Y N 14 
LGD C6  C7   DOUB Y N 15 
LGD C6  H6   SING N N 16 
LGD C7  C8   SING Y N 17 
LGD C7  N13  SING N N 18 
LGD C8  C9   DOUB Y N 19 
LGD C8  H8   SING N N 20 
LGD C9  C10  SING Y N 21 
LGD C9  H9   SING N N 22 
LGD C12 N13  SING N N 23 
LGD C12 H121 SING N N 24 
LGD C12 H122 SING N N 25 
LGD C12 C15  SING N N 26 
LGD N13 C14  SING N N 27 
LGD C14 H141 SING N N 28 
LGD C14 H142 SING N N 29 
LGD C14 C16  SING N N 30 
LGD F4  C15  SING N N 31 
LGD F5  C15  SING N N 32 
LGD F6  C15  SING N N 33 
LGD F7  C16  SING N N 34 
LGD F8  C16  SING N N 35 
LGD F9  C16  SING N N 36 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
LGD SMILES           ACDLabs              10.04 FC(F)(F)CN(c2ccc1c(C(=CC(=O)N1)C(F)(F)F)c2)CC(F)(F)F                                                                       
LGD InChI            InChI                1.02b InChI=1/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)/f/h24H 
LGD InChIKey         InChI                1.02b ULBPQWIGZUGPHU-LQFNOIFHCY                                                                                                  
LGD SMILES_CANONICAL CACTVS               3.341 FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F                                                                         
LGD SMILES           CACTVS               3.341 FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F                                                                         
LGD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F                                                                       
LGD SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1N(CC(F)(F)F)CC(F)(F)F)C(=CC(=O)N2)C(F)(F)F                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
LGD "SYSTEMATIC NAME" ACDLabs              10.04 6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1H)-one 
LGD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-(bis(2,2,2-trifluoroethyl)amino)-4-(trifluoromethyl)-1H-quinolin-2-one 
# 
