data_9XE
# 
_chem_comp.id                                    9XE 
_chem_comp.name                                  "7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H17 F3 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-25 
_chem_comp.pdbx_modified_date                    2018-02-23 
_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                        426.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9XE 
_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        5OKD 
_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 
9XE C12 C1  C 0 1 Y N N -65.748 -67.630 29.803 -1.014 2.341  -1.206 C12 9XE 1  
9XE C15 C2  C 0 1 Y N N -65.711 -65.856 28.183 0.136  0.392  -0.385 C15 9XE 2  
9XE C16 C3  C 0 1 Y N N -63.927 -65.788 26.442 2.625  0.479  -0.171 C16 9XE 3  
9XE C20 C4  C 0 1 Y N N -62.847 -65.977 24.288 3.870  -1.408 0.638  C20 9XE 4  
9XE C19 C5  C 0 1 Y N N -62.766 -64.591 24.205 5.048  -0.688 0.493  C19 9XE 5  
9XE C18 C6  C 0 1 Y N N -63.266 -63.799 25.231 5.014  0.617  0.021  C18 9XE 6  
9XE C11 C7  C 0 1 N N N -70.099 -60.239 33.674 -9.052 0.155  1.930  C11 9XE 7  
9XE C6  C8  C 0 1 N N N -69.999 -66.009 30.536 -3.714 -1.600 -1.075 C6  9XE 8  
9XE C5  C9  C 0 1 Y N N -69.827 -64.641 31.084 -4.807 -0.965 -0.319 C5  9XE 9  
9XE C3  C10 C 0 1 Y N N -68.374 -62.695 31.514 -5.607 0.917  0.964  C3  9XE 10 
9XE C2  C11 C 0 1 Y N N -69.469 -62.051 32.112 -6.824 0.274  1.111  C2  9XE 11 
9XE N1  N1  N 0 1 Y N N -64.653 -68.170 29.241 0.132  2.979  -1.319 N1  9XE 12 
9XE C8  C12 C 0 1 N N N -68.805 -66.640 29.917 -2.492 -0.904 -1.184 C8  9XE 13 
9XE C9  C13 C 0 1 N N N -68.897 -68.030 29.323 -1.343 -1.516 -1.942 C9  9XE 14 
9XE C10 C14 C 0 1 Y N N -66.307 -66.456 29.284 -1.059 1.028  -0.734 C10 9XE 15 
9XE F2  F1  F 0 1 N N N -61.208 -62.130 23.778 7.315  0.684  1.439  F2  9XE 16 
9XE C22 C15 C 0 1 N N N -60.991 -63.290 23.180 7.410  -0.464 0.645  C22 9XE 17 
9XE F   F2  F 0 1 N N N -60.576 -63.081 21.945 7.527  -0.093 -0.699 F   9XE 18 
9XE F1  F3  F 0 1 N N N -60.096 -63.999 23.852 8.536  -1.202 1.025  F1  9XE 19 
9XE O2  O1  O 0 1 N N N -62.208 -64.014 23.103 6.236  -1.261 0.818  O2  9XE 20 
9XE C17 C16 C 0 1 Y N N -63.844 -64.398 26.345 3.809  1.201  -0.310 C17 9XE 21 
9XE C21 C17 C 0 1 Y N N -63.428 -66.574 25.402 2.662  -0.829 0.308  C21 9XE 22 
9XE C14 C18 C 0 1 Y N N -64.561 -66.424 27.628 1.327  1.105  -0.526 C14 9XE 23 
9XE C13 C19 C 0 1 Y N N -64.048 -67.605 28.179 1.280  2.415  -1.001 C13 9XE 24 
9XE C7  C20 C 0 1 N N N -67.528 -65.853 29.900 -2.350 0.320  -0.604 C7  9XE 25 
9XE O   O2  O 0 1 N N N -71.101 -66.600 30.588 -3.860 -2.699 -1.587 O   9XE 26 
9XE C   C21 C 0 1 Y N N -70.877 -63.968 31.677 -6.042 -1.597 -0.163 C   9XE 27 
9XE N   N2  N 0 1 N N N -67.457 -64.608 30.428 -3.362 0.916  0.093  N   9XE 28 
9XE C4  C22 C 0 1 Y N N -68.501 -63.983 30.994 -4.585 0.301  0.252  C4  9XE 29 
9XE C1  C23 C 0 1 Y N N -70.712 -62.689 32.184 -7.035 -0.981 0.542  C1  9XE 30 
9XE O1  O3  O 0 1 N N N -69.298 -60.781 32.619 -7.820 0.871  1.815  O1  9XE 31 
9XE H1  H1  H 0 1 N N N -66.200 -68.105 30.661 -1.932 2.842  -1.477 H1  9XE 32 
9XE H2  H2  H 0 1 N N N -66.133 -64.957 27.759 0.138  -0.624 -0.016 H2  9XE 33 
9XE H3  H3  H 0 1 N N N -62.459 -66.590 23.488 3.899  -2.422 1.008  H3  9XE 34 
9XE H4  H4  H 0 1 N N N -63.206 -62.723 25.164 5.932  1.174  -0.090 H4  9XE 35 
9XE H5  H5  H 0 1 N N N -69.767 -59.214 33.897 -9.759 0.742  2.515  H5  9XE 36 
9XE H6  H6  H 0 1 N N N -71.154 -60.223 33.362 -9.462 -0.024 0.936  H6  9XE 37 
9XE H7  H7  H 0 1 N N N -69.992 -60.863 34.573 -8.873 -0.798 2.427  H7  9XE 38 
9XE H8  H8  H 0 1 N N N -67.423 -62.187 31.456 -5.451 1.890  1.407  H8  9XE 39 
9XE H10 H10 H 0 1 N N N -69.920 -68.415 29.446 -1.669 -2.444 -2.411 H10 9XE 40 
9XE H11 H11 H 0 1 N N N -68.647 -67.988 28.252 -1.004 -0.821 -2.711 H11 9XE 41 
9XE H12 H12 H 0 1 N N N -68.190 -68.696 29.839 -0.523 -1.724 -1.255 H12 9XE 42 
9XE H13 H13 H 0 1 N N N -64.232 -63.782 27.143 3.784  2.216  -0.678 H13 9XE 43 
9XE H14 H14 H 0 1 N N N -63.493 -67.650 25.463 1.745  -1.389 0.421  H14 9XE 44 
9XE H15 H15 H 0 1 N N N -63.168 -68.062 27.752 2.198  2.974  -1.113 H15 9XE 45 
9XE H16 H16 H 0 1 N N N -71.843 -64.446 31.747 -6.213 -2.569 -0.602 H16 9XE 46 
9XE H17 H17 H 0 1 N N N -71.550 -62.181 32.638 -7.990 -1.471 0.665  H17 9XE 47 
9XE H9  H9  H 0 1 N N N -66.580 -64.129 30.394 -3.215 1.789  0.489  H9  9XE 48 
# 
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 
9XE F   C22 SING N N 1  
9XE O2  C22 SING N N 2  
9XE O2  C19 SING N N 3  
9XE C22 F2  SING N N 4  
9XE C22 F1  SING N N 5  
9XE C19 C20 DOUB Y N 6  
9XE C19 C18 SING Y N 7  
9XE C20 C21 SING Y N 8  
9XE C18 C17 DOUB Y N 9  
9XE C21 C16 DOUB Y N 10 
9XE C17 C16 SING Y N 11 
9XE C16 C14 SING N N 12 
9XE C14 C13 DOUB Y N 13 
9XE C14 C15 SING Y N 14 
9XE C13 N1  SING Y N 15 
9XE C15 C10 DOUB Y N 16 
9XE N1  C12 DOUB Y N 17 
9XE C10 C12 SING Y N 18 
9XE C10 C7  SING N N 19 
9XE C9  C8  SING N N 20 
9XE C7  C8  DOUB N N 21 
9XE C7  N   SING N N 22 
9XE C8  C6  SING N N 23 
9XE N   C4  SING N N 24 
9XE C6  O   DOUB N N 25 
9XE C6  C5  SING N N 26 
9XE C4  C5  DOUB Y N 27 
9XE C4  C3  SING Y N 28 
9XE C5  C   SING Y N 29 
9XE C3  C2  DOUB Y N 30 
9XE C   C1  DOUB Y N 31 
9XE C2  C1  SING Y N 32 
9XE C2  O1  SING N N 33 
9XE O1  C11 SING N N 34 
9XE C12 H1  SING N N 35 
9XE C15 H2  SING N N 36 
9XE C20 H3  SING N N 37 
9XE C18 H4  SING N N 38 
9XE C11 H5  SING N N 39 
9XE C11 H6  SING N N 40 
9XE C11 H7  SING N N 41 
9XE C3  H8  SING N N 42 
9XE C9  H10 SING N N 43 
9XE C9  H11 SING N N 44 
9XE C9  H12 SING N N 45 
9XE C17 H13 SING N N 46 
9XE C21 H14 SING N N 47 
9XE C13 H15 SING N N 48 
9XE C   H16 SING N N 49 
9XE C1  H17 SING N N 50 
9XE N   H9  SING N N 51 
# 
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 
9XE InChI            InChI                1.03  "InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)" 
9XE InChIKey         InChI                1.03  ZZCQNODHORIHJA-UHFFFAOYSA-N                                                                                                                     
9XE SMILES_CANONICAL CACTVS               3.385 "COc1ccc2c(NC(=C(C)C2=O)c3cncc(c3)c4ccc(OC(F)(F)F)cc4)c1"                                                                                       
9XE SMILES           CACTVS               3.385 "COc1ccc2c(NC(=C(C)C2=O)c3cncc(c3)c4ccc(OC(F)(F)F)cc4)c1"                                                                                       
9XE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc(cc4)OC(F)(F)F"                                                                                         
9XE SMILES           "OpenEye OEToolkits" 2.0.6 "CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc(cc4)OC(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 
9XE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9XE "Create component" 2017-07-25 EBI  
9XE "Initial release"  2018-02-28 RCSB 
# 
