data_MQF
# 
_chem_comp.id                                    MQF 
_chem_comp.name                                  "5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 F6 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-05 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        371.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MQF 
_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        7FWF 
_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 
MQF C01 C1  C 0 1 Y N N 15.448 -4.487 -20.714 -0.237 1.088  0.004  C01 MQF 1  
MQF C02 C2  C 0 1 Y N N 14.293 -4.331 -21.478 -0.410 -0.293 0.002  C02 MQF 2  
MQF N03 N1  N 0 1 Y N N 13.074 -4.742 -21.067 0.632  -1.110 -0.000 N03 MQF 3  
MQF C04 C3  C 0 1 Y N N 12.937 -5.277 -19.822 1.868  -0.659 -0.000 C04 MQF 4  
MQF C05 C4  C 0 1 Y N N 14.027 -5.419 -19.021 2.124  0.714  0.002  C05 MQF 5  
MQF C06 C5  C 0 1 Y N N 15.253 -5.030 -19.465 1.041  1.607  0.004  C06 MQF 6  
MQF C13 C6  C 0 1 N N N 13.303 -4.535 -24.602 -3.258 -2.624 0.000  C13 MQF 7  
MQF C17 C7  C 0 1 N N N 13.921 -5.922 -17.609 3.510  1.218  0.003  C17 MQF 8  
MQF C20 C8  C 0 1 N N N 16.804 -3.970 -21.237 -1.432 2.006  -0.001 C20 MQF 9  
MQF C21 C9  C 0 1 N N N 17.517 -3.180 -20.168 -1.403 2.887  1.250  C21 MQF 10 
MQF C22 C10 C 0 1 N N N 18.831 -2.596 -20.577 -2.616 3.819  1.245  C22 MQF 11 
MQF C23 C11 C 0 1 N N N 19.640 -3.720 -21.004 -2.576 4.703  -0.003 C23 MQF 12 
MQF C24 C12 C 0 1 N N N 19.066 -4.656 -21.970 -2.605 3.821  -1.253 C24 MQF 13 
MQF C25 C13 C 0 1 N N N 17.682 -5.112 -21.608 -1.392 2.889  -1.249 C25 MQF 14 
MQF O07 O1  O 0 1 N N N 14.379 -3.764 -22.720 -1.663 -0.808 0.002  O07 MQF 15 
MQF C08 C14 C 0 1 N N N 11.564 -5.694 -19.434 3.019  -1.632 -0.002 C08 MQF 16 
MQF F09 F1  F 0 1 N N N 11.000 -4.679 -18.788 2.526  -2.936 -0.119 F09 MQF 17 
MQF F10 F2  F 0 1 N N N 10.858 -5.954 -20.535 3.863  -1.354 -1.083 F10 MQF 18 
MQF F11 F3  F 0 1 N N N 11.603 -6.816 -18.697 3.735  -1.509 1.193  F11 MQF 19 
MQF C12 C15 C 0 1 N N N 13.258 -3.553 -23.513 -1.779 -2.233 -0.000 C12 MQF 20 
MQF F14 F4  F 0 1 N N N 14.384 -4.461 -25.359 -3.878 -2.104 -1.141 F14 MQF 21 
MQF F15 F5  F 0 1 N N N 12.241 -4.378 -25.397 -3.371 -4.019 -0.002 F15 MQF 22 
MQF F16 F6  F 0 1 N N N 13.183 -5.795 -24.073 -3.876 -2.108 1.144  F16 MQF 23 
MQF O18 O2  O 0 1 N N N 14.582 -6.926 -17.269 4.440  0.436  0.002  O18 MQF 24 
MQF O19 O3  O 0 1 N N N 13.244 -5.219 -16.792 3.745  2.545  0.006  O19 MQF 25 
MQF H26 H1  H 0 1 N N N 16.105 -5.152 -18.813 1.205  2.675  0.005  H26 MQF 26 
MQF H30 H2  H 0 1 N N N 16.632 -3.330 -22.115 -2.346 1.412  -0.005 H30 MQF 27 
MQF H32 H3  H 0 1 N N N 16.859 -2.354 -19.859 -1.431 2.257  2.139  H32 MQF 28 
MQF H31 H4  H 0 1 N N N 17.693 -3.848 -19.312 -0.488 3.481  1.254  H31 MQF 29 
MQF H33 H5  H 0 1 N N N 18.694 -1.885 -21.405 -3.530 3.225  1.241  H33 MQF 30 
MQF H34 H6  H 0 1 N N N 19.305 -2.083 -19.727 -2.595 4.447  2.136  H34 MQF 31 
MQF H36 H7  H 0 1 N N N 20.557 -3.310 -21.452 -3.440 5.367  -0.006 H36 MQF 32 
MQF H35 H8  H 0 1 N N N 19.898 -4.297 -20.104 -1.662 5.297  0.002  H35 MQF 33 
MQF H37 H9  H 0 1 N N N 19.025 -4.162 -22.952 -3.520 3.228  -1.258 H37 MQF 34 
MQF H38 H10 H 0 1 N N N 19.719 -5.539 -22.031 -2.577 4.451  -2.142 H38 MQF 35 
MQF H40 H11 H 0 1 N N N 17.747 -5.803 -20.755 -0.478 3.483  -1.244 H40 MQF 36 
MQF H39 H12 H 0 1 N N N 17.242 -5.634 -22.471 -1.413 2.261  -2.140 H39 MQF 37 
MQF H27 H13 H 0 1 N N N 12.344 -3.693 -22.917 -1.295 -2.638 0.888  H27 MQF 38 
MQF H28 H14 H 0 1 N N N 13.275 -2.533 -23.925 -1.297 -2.635 -0.891 H28 MQF 39 
MQF H1  H15 H 0 1 N N N 13.329 -5.580 -15.917 4.669  2.827  0.006  H1  MQF 40 
# 
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 
MQF C01 C02 DOUB Y N 1  
MQF C02 N03 SING Y N 2  
MQF N03 C04 DOUB Y N 3  
MQF C04 C05 SING Y N 4  
MQF C01 C06 SING Y N 5  
MQF C05 C06 DOUB Y N 6  
MQF C02 O07 SING N N 7  
MQF C04 C08 SING N N 8  
MQF C08 F09 SING N N 9  
MQF C08 F10 SING N N 10 
MQF C08 F11 SING N N 11 
MQF O07 C12 SING N N 12 
MQF C12 C13 SING N N 13 
MQF C13 F14 SING N N 14 
MQF C13 F15 SING N N 15 
MQF C13 F16 SING N N 16 
MQF C05 C17 SING N N 17 
MQF C17 O18 DOUB N N 18 
MQF C17 O19 SING N N 19 
MQF C01 C20 SING N N 20 
MQF C20 C21 SING N N 21 
MQF C21 C22 SING N N 22 
MQF C22 C23 SING N N 23 
MQF C23 C24 SING N N 24 
MQF C20 C25 SING N N 25 
MQF C24 C25 SING N N 26 
MQF C06 H26 SING N N 27 
MQF C20 H30 SING N N 28 
MQF C21 H32 SING N N 29 
MQF C21 H31 SING N N 30 
MQF C22 H33 SING N N 31 
MQF C22 H34 SING N N 32 
MQF C23 H36 SING N N 33 
MQF C23 H35 SING N N 34 
MQF C24 H37 SING N N 35 
MQF C24 H38 SING N N 36 
MQF C25 H40 SING N N 37 
MQF C25 H39 SING N N 38 
MQF C12 H27 SING N N 39 
MQF C12 H28 SING N N 40 
MQF O19 H1  SING N N 41 
# 
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 
MQF SMILES           ACDLabs              12.01 "FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)C1CCCCC1"                                                                         
MQF InChI            InChI                1.06  "InChI=1S/C15H15F6NO3/c16-14(17,18)7-25-12-9(8-4-2-1-3-5-8)6-10(13(23)24)11(22-12)15(19,20)21/h6,8H,1-5,7H2,(H,23,24)" 
MQF InChIKey         InChI                1.06  VMXXXSZHNFUKFZ-UHFFFAOYSA-N                                                                                            
MQF SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(C2CCCCC2)c(OCC(F)(F)F)nc1C(F)(F)F"                                                                         
MQF SMILES           CACTVS               3.385 "OC(=O)c1cc(C2CCCCC2)c(OCC(F)(F)F)nc1C(F)(F)F"                                                                         
MQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c(nc(c1C(=O)O)C(F)(F)F)OCC(F)(F)F)C2CCCCC2"                                                                       
MQF SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(c(nc(c1C(=O)O)C(F)(F)F)OCC(F)(F)F)C2CCCCC2"                                                                       
# 
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 
MQF "SYSTEMATIC NAME" ACDLabs              12.01 "5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid"       
MQF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-cyclohexyl-2-(trifluoromethyl)-6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-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 
MQF "Create component" 2023-05-05 RCSB 
MQF "Initial release"  2023-06-14 RCSB 
# 
