data_A0F
# 
_chem_comp.id                                    A0F 
_chem_comp.name                                  "N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H16 F3 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-23 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        427.442 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A0F 
_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        7QA3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A0F C13  C1  C 0 1 Y N N -34.116 -27.216 4.606  0.481   -2.298 -1.213 C13  A0F 1  
A0F C15  C2  C 0 1 Y N N -36.468 -27.500 4.437  -1.436  -1.613 -0.301 C15  A0F 2  
A0F C17  C3  C 0 1 Y N N -37.789 -28.203 4.082  -2.887  -1.340 -0.225 C17  A0F 3  
A0F C20  C4  C 0 1 Y N N -40.034 -29.660 3.143  -5.606  -0.830 -0.082 C20  A0F 4  
A0F C22  C5  C 0 1 Y N N -42.288 -30.637 3.107  -7.343  0.716  0.051  C22  A0F 5  
A0F C24  C6  C 0 1 Y N N -43.810 -31.325 4.811  -9.090  2.337  0.320  C24  A0F 6  
A0F C26  C7  C 0 1 Y N N -44.628 -30.241 2.839  -6.828  3.057  -0.012 C26  A0F 7  
A0F C28  C8  C 0 1 Y N N -38.808 -29.734 2.544  -4.790  -0.546 1.006  C28  A0F 8  
A0F C02  C9  C 0 1 N N N -32.890 -21.283 0.567  7.261   1.926  -0.294 C02  A0F 9  
A0F C05  C10 C 0 1 Y N N -32.833 -22.539 1.411  6.533   0.662  0.084  C05  A0F 10 
A0F C07  C11 C 0 1 Y N N -32.273 -24.732 1.555  6.604   -1.453 1.005  C07  A0F 11 
A0F C08  C12 C 0 1 Y N N -32.697 -24.799 2.892  5.256   -1.642 0.784  C08  A0F 12 
A0F C09  C13 C 0 1 Y N N -33.221 -23.675 3.514  4.520   -0.624 0.177  C09  A0F 13 
A0F C11  C14 C 0 1 N N N -33.793 -24.883 5.721  2.478   -2.015 0.320  C11  A0F 14 
A0F C12  C15 C 0 1 Y N N -34.628 -26.014 5.164  1.020   -1.924 -0.049 C12  A0F 15 
A0F C18  C16 C 0 1 Y N N -39.013 -28.094 4.726  -3.711  -1.629 -1.314 C18  A0F 16 
A0F C19  C17 C 0 1 Y N N -40.132 -28.818 4.250  -5.064  -1.373 -1.239 C19  A0F 17 
A0F C23  C18 C 0 1 Y N N -42.518 -31.242 4.332  -8.683  1.018  0.251  C23  A0F 18 
A0F C25  C19 C 0 1 Y N N -44.872 -30.829 4.063  -8.164  3.355  0.188  C25  A0F 19 
A0F C27  C20 C 0 1 Y N N -43.340 -30.165 2.359  -6.416  1.740  -0.081 C27  A0F 20 
A0F C29  C21 C 0 1 Y N N -37.716 -29.027 3.002  -3.437  -0.799 0.938  C29  A0F 21 
A0F C30  C22 C 0 1 Y N N -33.271 -22.524 2.720  5.183   0.550  -0.177 C30  A0F 22 
A0F F01  F1  F 0 1 N N N -31.662 -20.674 0.615  7.215   2.828  0.775  F01  A0F 23 
A0F F03  F2  F 0 1 N N N -33.267 -21.506 -0.742 8.594   1.625  -0.592 F03  A0F 24 
A0F F04  F3  F 0 1 N N N -33.812 -20.482 1.145  6.651   2.499  -1.414 F04  A0F 25 
A0F N06  N1  N 0 1 Y N N -32.350 -23.606 0.850  7.195   -0.326 0.656  N06  A0F 26 
A0F N10  N2  N 0 1 N N N -33.675 -23.688 4.897  3.158   -0.775 -0.065 N10  A0F 27 
A0F N14  N3  N 0 1 Y N N -35.230 -28.096 4.163  -0.816  -2.126 -1.326 N14  A0F 28 
A0F O21  O1  O 0 1 N N N -41.021 -30.480 2.516  -6.940  -0.580 -0.011 O21  A0F 29 
A0F S16  S1  S 0 1 Y N N -36.207 -26.046 5.149  -0.269  -1.305 0.982  S16  A0F 30 
A0F H131 H1  H 0 0 N N N -33.067 -27.456 4.516  1.076   -2.713 -2.013 H131 A0F 31 
A0F H241 H2  H 0 0 N N N -43.997 -31.778 5.773  -10.132 2.572  0.476  H241 A0F 32 
A0F H261 H3  H 0 0 N N N -45.446 -29.841 2.258  -6.107  3.854  -0.115 H261 A0F 33 
A0F H281 H4  H 0 0 N N N -38.690 -30.370 1.679  -5.216  -0.127 1.906  H281 A0F 34 
A0F H071 H5  H 0 0 N N N -31.873 -25.619 1.086  7.182   -2.235 1.475  H071 A0F 35 
A0F H081 H6  H 0 0 N N N -32.615 -25.728 3.437  4.777   -2.565 1.076  H081 A0F 36 
A0F H112 H7  H 0 0 N N N -32.778 -25.271 5.892  2.573   -2.163 1.395  H112 A0F 37 
A0F H111 H8  H 0 0 N N N -34.237 -24.583 6.681  2.934   -2.856 -0.204 H111 A0F 38 
A0F H181 H9  H 0 0 N N N -39.112 -27.456 5.592  -3.290  -2.052 -2.214 H181 A0F 39 
A0F H191 H10 H 0 0 N N N -41.081 -28.716 4.755  -5.702  -1.597 -2.081 H191 A0F 40 
A0F H231 H11 H 0 0 N N N -41.696 -31.644 4.906  -9.407  0.223  0.354  H231 A0F 41 
A0F H251 H12 H 0 0 N N N -45.882 -30.904 4.438  -8.484  4.385  0.241  H251 A0F 42 
A0F H271 H13 H 0 0 N N N -43.155 -29.731 1.387  -5.373  1.508  -0.236 H271 A0F 43 
A0F H291 H14 H 0 0 N N N -36.773 -29.131 2.487  -2.803  -0.579 1.785  H291 A0F 44 
A0F H301 H15 H 0 0 N N N -33.659 -21.607 3.139  4.648   1.361  -0.649 H301 A0F 45 
A0F H101 H16 H 0 0 N N N -33.049 -23.084 5.390  2.658   -0.059 -0.488 H101 A0F 46 
# 
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 
A0F F03 C02  SING N N 1  
A0F C02 F01  SING N N 2  
A0F C02 F04  SING N N 3  
A0F C02 C05  SING N N 4  
A0F N06 C05  DOUB Y N 5  
A0F N06 C07  SING Y N 6  
A0F C05 C30  SING Y N 7  
A0F C07 C08  DOUB Y N 8  
A0F C27 C26  DOUB Y N 9  
A0F C27 C22  SING Y N 10 
A0F O21 C22  SING N N 11 
A0F O21 C20  SING N N 12 
A0F C28 C29  DOUB Y N 13 
A0F C28 C20  SING Y N 14 
A0F C30 C09  DOUB Y N 15 
A0F C26 C25  SING Y N 16 
A0F C08 C09  SING Y N 17 
A0F C29 C17  SING Y N 18 
A0F C22 C23  DOUB Y N 19 
A0F C20 C19  DOUB Y N 20 
A0F C09 N10  SING N N 21 
A0F C25 C24  DOUB Y N 22 
A0F C17 C15  SING N N 23 
A0F C17 C18  DOUB Y N 24 
A0F N14 C15  DOUB Y N 25 
A0F N14 C13  SING Y N 26 
A0F C19 C18  SING Y N 27 
A0F C23 C24  SING Y N 28 
A0F C15 S16  SING Y N 29 
A0F C13 C12  DOUB Y N 30 
A0F N10 C11  SING N N 31 
A0F S16 C12  SING Y N 32 
A0F C12 C11  SING N N 33 
A0F C13 H131 SING N N 34 
A0F C24 H241 SING N N 35 
A0F C26 H261 SING N N 36 
A0F C28 H281 SING N N 37 
A0F C07 H071 SING N N 38 
A0F C08 H081 SING N N 39 
A0F C11 H112 SING N N 40 
A0F C11 H111 SING N N 41 
A0F C18 H181 SING N N 42 
A0F C19 H191 SING N N 43 
A0F C23 H231 SING N N 44 
A0F C25 H251 SING N N 45 
A0F C27 H271 SING N N 46 
A0F C29 H291 SING N N 47 
A0F C30 H301 SING N N 48 
A0F N10 H101 SING N N 49 
# 
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 
A0F InChI            InChI                1.06  "InChI=1S/C22H16F3N3OS/c23-22(24,25)20-12-16(10-11-26-20)27-13-19-14-28-21(30-19)15-6-8-18(9-7-15)29-17-4-2-1-3-5-17/h1-12,14H,13H2,(H,26,27)" 
A0F InChIKey         InChI                1.06  GXBJUAYHTJSJOV-UHFFFAOYSA-N                                                                                                                    
A0F SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1"                                                                                             
A0F SMILES           CACTVS               3.385 "FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1"                                                                                             
A0F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3)CNc4ccnc(c4)C(F)(F)F"                                                                                           
A0F SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3)CNc4ccnc(c4)C(F)(F)F"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A0F 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A0F 
_pdbx_chem_comp_synonyms.name         "N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A0F "Create component"  2021-11-23 PDBE 
A0F "Modify descriptor" 2022-08-22 RCSB 
A0F "Initial release"   2022-11-23 RCSB 
# 
