data_DY2
# 
_chem_comp.id                                    DY2 
_chem_comp.name                                  "7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol" 
_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                     2018-02-05 
_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                     DY2 
_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        6FO6 
_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 
DY2 C12 C1  C 0 1 Y N N 106.081 92.712 113.424 1.080  3.267  -0.806 C12 DY2 1  
DY2 C15 C2  C 0 1 Y N N 104.412 91.236 112.568 -0.149 1.282  -0.232 C15 DY2 2  
DY2 C16 C3  C 0 1 Y N N 102.509 90.548 114.123 -2.644 1.340  -0.376 C16 DY2 3  
DY2 C20 C4  C 0 1 Y N N 100.605 90.320 115.527 -5.037 1.449  -0.531 C20 DY2 4  
DY2 C19 C5  C 0 1 Y N N 100.191 89.223 114.789 -5.120 0.126  -0.119 C19 DY2 5  
DY2 C18 C6  C 0 1 Y N N 100.934 88.798 113.706 -3.966 -0.586 0.175  C18 DY2 6  
DY2 C11 C7  C 0 1 N N N 108.504 87.624 106.225 6.387  -4.570 -0.647 C11 DY2 7  
DY2 C6  C8  C 0 1 Y N N 107.303 92.974 109.143 4.523  1.254  0.939  C6  DY2 8  
DY2 C5  C9  C 0 1 Y N N 107.742 91.708 108.713 4.693  -0.066 0.462  C5  DY2 9  
DY2 C3  C10 C 0 1 Y N N 107.879 89.339 109.073 3.816  -1.982 -0.754 C3  DY2 10 
DY2 C2  C11 C 0 1 Y N N 108.587 89.204 107.899 4.987  -2.655 -0.492 C2  DY2 11 
DY2 N1  N1  N 0 1 Y N N 105.455 92.761 114.573 -0.045 3.898  -1.072 N1  DY2 12 
DY2 C8  C12 C 0 1 Y N N 106.594 93.092 110.326 3.334  1.899  0.658  C8  DY2 13 
DY2 C9  C13 C 0 1 N N N 106.105 94.474 110.738 3.103  3.307  1.144  C9  DY2 14 
DY2 C10 C14 C 0 1 Y N N 105.570 91.969 112.376 1.073  1.940  -0.377 C10 DY2 15 
DY2 N   N2  N 0 1 Y N N 106.759 90.771 110.632 2.520  0.005  -0.520 N   DY2 16 
DY2 C   C15 C 0 1 Y N N 108.463 91.571 107.508 5.875  -0.780 0.712  C   DY2 17 
DY2 O   O1  O 0 1 N N N 107.593 94.095 108.365 5.496  1.867  1.658  O   DY2 18 
DY2 C1  C16 C 0 1 Y N N 108.876 90.310 107.114 6.012  -2.049 0.241  C1  DY2 19 
DY2 C13 C17 C 0 1 Y N N 104.356 92.082 114.786 -1.220 3.314  -0.942 C13 DY2 20 
DY2 C14 C18 C 0 1 Y N N 103.790 91.303 113.803 -1.317 1.991  -0.514 C14 DY2 21 
DY2 C17 C19 C 0 1 Y N N 102.102 89.460 113.376 -2.731 0.014  0.043  C17 DY2 22 
DY2 C21 C20 C 0 1 Y N N 101.772 90.972 115.203 -3.806 2.057  -0.660 C21 DY2 23 
DY2 C22 C21 C 0 1 N N N 99.048  87.768 116.288 -6.348 -1.833 0.435  C22 DY2 24 
DY2 C4  C22 C 0 1 Y N N 107.454 90.636 109.477 3.648  -0.670 -0.280 C4  DY2 25 
DY2 C7  C23 C 0 1 Y N N 106.323 91.936 111.055 2.346  1.239  -0.081 C7  DY2 26 
DY2 F   F1  F 0 1 N N N 98.180  88.271 117.212 -7.669 -2.285 0.511  F   DY2 27 
DY2 F1  F2  F 0 1 N N N 100.294 87.668 116.830 -5.748 -1.931 1.695  F1  DY2 28 
DY2 F2  F3  F 0 1 N N N 98.662  86.504 115.989 -5.639 -2.616 -0.481 F2  DY2 29 
DY2 O1  O2  O 0 1 N N N 109.013 87.953 107.482 5.150  -3.923 -0.951 O1  DY2 30 
DY2 O2  O3  O 0 1 N N N 99.009  88.556 115.125 -6.335 -0.469 0.007  O2  DY2 31 
DY2 H1  H1  H 0 1 N N N 107.004 93.257 113.294 2.021  3.784  -0.925 H1  DY2 32 
DY2 H2  H2  H 0 1 N N N 104.004 90.627 111.775 -0.189 0.252  0.089  H2  DY2 33 
DY2 H3  H3  H 0 1 N N N 100.009 90.664 116.360 -5.938 2.004  -0.751 H3  DY2 34 
DY2 H4  H4  H 0 1 N N N 100.605 87.953 113.120 -4.034 -1.612 0.504  H4  DY2 35 
DY2 H5  H5  H 0 1 N N N 108.865 86.627 105.932 6.508  -4.632 0.435  H5  DY2 36 
DY2 H6  H6  H 0 1 N N N 107.405 87.619 106.265 6.387  -5.574 -1.071 H6  DY2 37 
DY2 H7  H7  H 0 1 N N N 108.841 88.367 105.487 7.211  -3.996 -1.072 H7  DY2 38 
DY2 H8  H8  H 0 1 N N N 107.650 88.474 109.678 3.031  -2.459 -1.321 H8  DY2 39 
DY2 H9  H9  H 0 1 N N N 105.109 94.655 110.307 3.369  4.011  0.356  H9  DY2 40 
DY2 H10 H10 H 0 1 N N N 106.045 94.530 111.835 2.052  3.434  1.404  H10 DY2 41 
DY2 H11 H11 H 0 1 N N N 106.808 95.236 110.370 3.720  3.494  2.022  H11 DY2 42 
DY2 H12 H12 H 0 1 N N N 108.689 92.436 106.903 6.674  -0.322 1.276  H12 DY2 43 
DY2 H13 H13 H 0 1 N N N 107.235 94.871 108.781 5.428  1.726  2.612  H13 DY2 44 
DY2 H14 H14 H 0 1 N N N 109.425 90.187 106.192 6.924  -2.594 0.436  H14 DY2 45 
DY2 H15 H15 H 0 1 N N N 103.883 92.135 115.755 -2.118 3.868  -1.171 H15 DY2 46 
DY2 H16 H16 H 0 1 N N N 102.694 89.127 112.536 -1.833 -0.543 0.263  H16 DY2 47 
DY2 H17 H17 H 0 1 N N N 102.107 91.812 115.794 -3.741 3.086  -0.980 H17 DY2 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 
DY2 C11 O1  SING N N 1  
DY2 C1  C   DOUB Y N 2  
DY2 C1  C2  SING Y N 3  
DY2 O1  C2  SING N N 4  
DY2 C   C5  SING Y N 5  
DY2 C2  C3  DOUB Y N 6  
DY2 O   C6  SING N N 7  
DY2 C5  C6  DOUB Y N 8  
DY2 C5  C4  SING Y N 9  
DY2 C3  C4  SING Y N 10 
DY2 C6  C8  SING Y N 11 
DY2 C4  N   DOUB Y N 12 
DY2 C8  C9  SING N N 13 
DY2 C8  C7  DOUB Y N 14 
DY2 N   C7  SING Y N 15 
DY2 C7  C10 SING N N 16 
DY2 C10 C15 DOUB Y N 17 
DY2 C10 C12 SING Y N 18 
DY2 C15 C14 SING Y N 19 
DY2 C17 C18 DOUB Y N 20 
DY2 C17 C16 SING Y N 21 
DY2 C12 N1  DOUB Y N 22 
DY2 C18 C19 SING Y N 23 
DY2 C14 C16 SING N N 24 
DY2 C14 C13 DOUB Y N 25 
DY2 C16 C21 DOUB Y N 26 
DY2 N1  C13 SING Y N 27 
DY2 C19 O2  SING N N 28 
DY2 C19 C20 DOUB Y N 29 
DY2 O2  C22 SING N N 30 
DY2 C21 C20 SING Y N 31 
DY2 F2  C22 SING N N 32 
DY2 C22 F1  SING N N 33 
DY2 C22 F   SING N N 34 
DY2 C12 H1  SING N N 35 
DY2 C15 H2  SING N N 36 
DY2 C20 H3  SING N N 37 
DY2 C18 H4  SING N N 38 
DY2 C11 H5  SING N N 39 
DY2 C11 H6  SING N N 40 
DY2 C11 H7  SING N N 41 
DY2 C3  H8  SING N N 42 
DY2 C9  H9  SING N N 43 
DY2 C9  H10 SING N N 44 
DY2 C9  H11 SING N N 45 
DY2 C   H12 SING N N 46 
DY2 O   H13 SING N N 47 
DY2 C1  H14 SING N N 48 
DY2 C13 H15 SING N N 49 
DY2 C17 H16 SING N N 50 
DY2 C21 H17 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 
DY2 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)" 
DY2 InChIKey         InChI                1.03  ZZCQNODHORIHJA-UHFFFAOYSA-N                                                                                                                     
DY2 SMILES_CANONICAL CACTVS               3.385 "COc1ccc2c(O)c(C)c(nc2c1)c3cncc(c3)c4ccc(OC(F)(F)F)cc4"                                                                                         
DY2 SMILES           CACTVS               3.385 "COc1ccc2c(O)c(C)c(nc2c1)c3cncc(c3)c4ccc(OC(F)(F)F)cc4"                                                                                         
DY2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c2ccc(cc2nc1c3cc(cnc3)c4ccc(cc4)OC(F)(F)F)OC)O"                                                                                           
DY2 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(c2ccc(cc2nc1c3cc(cnc3)c4ccc(cc4)OC(F)(F)F)OC)O"                                                                                           
# 
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 
DY2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DY2 "Create component"   2018-02-05 RCSB 
DY2 "Other modification" 2018-02-06 EBI  
DY2 "Initial release"    2018-02-28 RCSB 
# 
