data_1EA
# 
_chem_comp.id                                    1EA 
_chem_comp.name                                  "6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H22 F N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-20 
_chem_comp.pdbx_modified_date                    2013-08-16 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        415.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1EA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4IGH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
1EA O1   O1   O 0 1 N N N -4.100  37.077 -6.464 -5.418 -1.861 -1.078 O1   1EA 1  
1EA C22  C22  C 0 1 N N N -3.358  37.383 -5.546 -4.210 -1.974 -1.132 C22  1EA 2  
1EA O2   O2   O 0 1 N N N -2.247  37.862 -5.686 -3.660 -3.059 -1.712 O2   1EA 3  
1EA C3   C3   C 0 1 Y N N -3.905  37.161 -4.159 -3.343 -0.919 -0.567 C3   1EA 4  
1EA C4   C4   C 0 1 Y N N -3.484  37.935 -2.978 -3.904 0.326  -0.041 C4   1EA 5  
1EA C5   C5   C 0 1 Y N N -2.567  38.965 -2.984 -5.281 0.568  -0.051 C5   1EA 6  
1EA C6   C6   C 0 1 Y N N -2.244  39.616 -1.835 -5.763 1.744  0.451  C6   1EA 7  
1EA F1   F1   F 0 1 N N N -1.356  40.527 -1.889 -7.094 1.978  0.442  F1   1EA 8  
1EA C7   C7   C 0 1 Y N N -2.855  39.285 -0.640 -4.897 2.705  0.973  C7   1EA 9  
1EA C8   C8   C 0 1 Y N N -3.771  38.283 -0.569 -3.552 2.500  0.996  C8   1EA 10 
1EA C9   C9   C 0 1 Y N N -4.151  37.564 -1.707 -3.020 1.301  0.488  C9   1EA 11 
1EA N1   N1   N 0 1 Y N N -5.043  36.571 -1.640 -1.706 1.072  0.499  N1   1EA 12 
1EA C1   C1   C 0 1 Y N N -5.388  35.929 -2.728 -1.180 -0.040 0.031  C1   1EA 13 
1EA C2   C2   C 0 1 Y N N -4.831  36.177 -3.973 -1.965 -1.071 -0.509 C2   1EA 14 
1EA C10  C10  C 0 1 Y N N -6.382  34.860 -2.647 0.291  -0.213 0.082  C10  1EA 15 
1EA C15  C15  C 0 1 Y N N -7.466  34.911 -3.519 0.839  -1.400 0.567  C15  1EA 16 
1EA C14  C14  C 0 1 Y N N -8.430  33.944 -3.545 2.207  -1.557 0.613  C14  1EA 17 
1EA C24  C24  C 0 1 N N N -9.569  34.258 -4.465 2.801  -2.840 1.136  C24  1EA 18 
1EA C26  C26  C 0 1 N N N -10.852 34.283 -3.764 2.355  -3.054 2.584  C26  1EA 19 
1EA C25  C25  C 0 1 N N N -9.481  34.849 -5.612 2.322  -4.011 0.276  C25  1EA 20 
1EA C13  C13  C 0 1 Y N N -8.367  32.846 -2.601 3.041  -0.535 0.176  C13  1EA 21 
1EA C12  C12  C 0 1 Y N N -7.274  32.779 -1.730 2.498  0.649  -0.307 C12  1EA 22 
1EA C11  C11  C 0 1 Y N N -6.299  33.743 -1.707 1.130  0.810  -0.361 C11  1EA 23 
1EA C23  C23  C 0 1 N N N -5.157  33.634 -0.743 0.541  2.091  -0.892 C23  1EA 24 
1EA O3   O3   O 0 1 N N N -9.318  31.892 -2.659 4.389  -0.693 0.222  O3   1EA 25 
1EA C16  C16  C 0 1 Y N N -9.994  31.412 -1.630 5.167  0.370  -0.110 C16  1EA 26 
1EA C21  C21  C 0 1 Y N N -10.057 32.070 -0.436 5.338  1.414  0.787  C21  1EA 27 
1EA C20  C20  C 0 1 Y N N -10.776 31.538 0.574  6.130  2.493  0.447  C20  1EA 28 
1EA C19  C19  C 0 1 Y N N -11.464 30.370 0.395  6.753  2.533  -0.787 C19  1EA 29 
1EA C18  C18  C 0 1 Y N N -11.378 29.722 -0.787 6.585  1.494  -1.683 C18  1EA 30 
1EA C17  C17  C 0 1 Y N N -10.666 30.238 -1.796 5.798  0.410  -1.346 C17  1EA 31 
1EA H1   H1   H 0 1 N N N -2.057  37.956 -6.612 -4.267 -3.720 -2.070 H1   1EA 32 
1EA H5   H5   H 0 1 N N N -2.100  39.258 -3.913 -5.960 -0.170 -0.452 H5   1EA 33 
1EA H7   H7   H 0 1 N N N -2.600  39.833 0.255  -5.301 3.628  1.364  H7   1EA 34 
1EA H8   H8   H 0 1 N N N -4.214  38.037 0.385  -2.896 3.255  1.403  H8   1EA 35 
1EA H2   H2   H 0 1 N N N -5.138  35.576 -4.816 -1.500 -1.973 -0.879 H2   1EA 36 
1EA H15  H15  H 0 1 N N N -7.548  35.746 -4.200 0.192  -2.195 0.907  H15  1EA 37 
1EA H3   H3   H 0 1 N N N -9.677  33.236 -4.858 3.888  -2.780 1.096  H3   1EA 38 
1EA H262 H262 H 0 0 N N N -10.761 33.741 -2.811 1.267  -3.114 2.624  H262 1EA 39 
1EA H261 H261 H 0 0 N N N -11.141 35.326 -3.566 2.784  -3.982 2.963  H261 1EA 40 
1EA H263 H263 H 0 0 N N N -11.620 33.802 -4.388 2.696  -2.220 3.196  H263 1EA 41 
1EA H252 H252 H 0 0 N N N -8.459  34.739 -6.004 1.234  -4.071 0.317  H252 1EA 42 
1EA H251 H251 H 0 0 N N N -10.194 34.393 -6.315 2.639  -3.859 -0.755 H251 1EA 43 
1EA H4   H4   H 0 1 N N N -9.715  35.917 -5.493 2.751  -4.939 0.655  H4   1EA 44 
1EA H12  H12  H 0 1 N N N -7.196  31.941 -1.054 3.148  1.442  -0.645 H12  1EA 45 
1EA H232 H232 H 0 0 N N N -5.417  34.147 0.194  0.320  2.761  -0.062 H232 1EA 46 
1EA H233 H233 H 0 0 N N N -4.953  32.573 -0.535 1.256  2.568  -1.564 H233 1EA 47 
1EA H231 H231 H 0 0 N N N -4.262  34.101 -1.180 -0.377 1.871  -1.436 H231 1EA 48 
1EA H21  H21  H 0 1 N N N -9.537  33.007 -0.301 4.851  1.384  1.751  H21  1EA 49 
1EA H20  H20  H 0 1 N N N -10.808 32.038 1.531  6.263  3.307  1.145  H20  1EA 50 
1EA H19  H19  H 0 1 N N N -12.072 29.969 1.193  7.372  3.378  -1.051 H19  1EA 51 
1EA H18  H18  H 0 1 N N N -11.888 28.779 -0.919 7.073  1.528  -2.646 H18  1EA 52 
1EA H17  H17  H 0 1 N N N -10.624 29.723 -2.744 5.670  -0.404 -2.044 H17  1EA 53 
# 
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 
1EA O1  C22  DOUB N N 1  
1EA O2  C22  SING N N 2  
1EA C25 C24  SING N N 3  
1EA C22 C3   SING N N 4  
1EA C24 C26  SING N N 5  
1EA C24 C14  SING N N 6  
1EA C3  C2   DOUB Y N 7  
1EA C3  C4   SING Y N 8  
1EA C2  C1   SING Y N 9  
1EA C14 C15  DOUB Y N 10 
1EA C14 C13  SING Y N 11 
1EA C15 C10  SING Y N 12 
1EA C5  C4   DOUB Y N 13 
1EA C5  C6   SING Y N 14 
1EA C4  C9   SING Y N 15 
1EA C1  C10  SING N N 16 
1EA C1  N1   DOUB Y N 17 
1EA O3  C13  SING N N 18 
1EA O3  C16  SING N N 19 
1EA C10 C11  DOUB Y N 20 
1EA C13 C12  DOUB Y N 21 
1EA F1  C6   SING N N 22 
1EA C6  C7   DOUB Y N 23 
1EA C17 C16  DOUB Y N 24 
1EA C17 C18  SING Y N 25 
1EA C12 C11  SING Y N 26 
1EA C9  N1   SING Y N 27 
1EA C9  C8   DOUB Y N 28 
1EA C11 C23  SING N N 29 
1EA C16 C21  SING Y N 30 
1EA C18 C19  DOUB Y N 31 
1EA C7  C8   SING Y N 32 
1EA C21 C20  DOUB Y N 33 
1EA C19 C20  SING Y N 34 
1EA O2  H1   SING N N 35 
1EA C5  H5   SING N N 36 
1EA C7  H7   SING N N 37 
1EA C8  H8   SING N N 38 
1EA C2  H2   SING N N 39 
1EA C15 H15  SING N N 40 
1EA C24 H3   SING N N 41 
1EA C26 H262 SING N N 42 
1EA C26 H261 SING N N 43 
1EA C26 H263 SING N N 44 
1EA C25 H252 SING N N 45 
1EA C25 H251 SING N N 46 
1EA C25 H4   SING N N 47 
1EA C12 H12  SING N N 48 
1EA C23 H232 SING N N 49 
1EA C23 H233 SING N N 50 
1EA C23 H231 SING N N 51 
1EA C21 H21  SING N N 52 
1EA C20 H20  SING N N 53 
1EA C19 H19  SING N N 54 
1EA C18 H18  SING N N 55 
1EA C17 H17  SING N N 56 
# 
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 
1EA SMILES           ACDLabs              12.01 "O=C(O)c1c4cc(F)ccc4nc(c1)c3cc(c(Oc2ccccc2)cc3C)C(C)C"                                                                                        
1EA InChI            InChI                1.03  "InChI=1S/C26H22FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-15H,1-3H3,(H,29,30)" 
1EA InChIKey         InChI                1.03  KOLKCHJGWGJCTG-UHFFFAOYSA-N                                                                                                                   
1EA SMILES_CANONICAL CACTVS               3.370 "CC(C)c1cc(c(C)cc1Oc2ccccc2)c3cc(C(O)=O)c4cc(F)ccc4n3"                                                                                        
1EA SMILES           CACTVS               3.370 "CC(C)c1cc(c(C)cc1Oc2ccccc2)c3cc(C(O)=O)c4cc(F)ccc4n3"                                                                                        
1EA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(cc1c2cc(c3cc(ccc3n2)F)C(=O)O)C(C)C)Oc4ccccc4"                                                                                        
1EA SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(cc1c2cc(c3cc(ccc3n2)F)C(=O)O)C(C)C)Oc4ccccc4"                                                                                        
# 
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 
1EA "SYSTEMATIC NAME" ACDLabs              12.01 "6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid"   
1EA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-fluoranyl-2-(2-methyl-4-phenoxy-5-propan-2-yl-phenyl)quinoline-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1EA "Create component" 2012-12-20 RCSB 
1EA "Initial release"  2013-08-21 RCSB 
# 
