data_E0X
# 
_chem_comp.id                                    E0X 
_chem_comp.name                                  "~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H15 Cl F2 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-16 
_chem_comp.pdbx_modified_date                    2022-11-25 
_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                        468.840 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E0X 
_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        7XHY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
E0X C10 C1  C  0 1 Y N N -20.189 -32.410 -15.822 -3.200 -0.175 -0.796 C10 E0X 1  
E0X C11 C2  C  0 1 Y N N -19.753 -31.704 -14.718 -2.329 0.711  -1.411 C11 E0X 2  
E0X C12 C3  C  0 1 Y N N -19.979 -32.209 -13.459 -0.970 0.614  -1.185 C12 E0X 3  
E0X C13 C4  C  0 1 Y N N -20.617 -33.420 -13.296 -0.475 -0.371 -0.340 C13 E0X 4  
E0X C14 C5  C  0 1 Y N N -21.017 -34.135 -14.404 -1.346 -1.258 0.276  C14 E0X 5  
E0X C15 C6  C  0 1 Y N N -20.809 -33.627 -15.669 -2.706 -1.161 0.049  C15 E0X 6  
E0X C17 C7  C  0 1 N N N -21.317 -35.196 -11.536 1.447  -1.655 0.227  C17 E0X 7  
E0X C18 C8  C  0 1 N N N -21.367 -35.460 -10.046 2.911  -1.805 0.282  C18 E0X 8  
E0X C19 C9  C  0 1 N N N -21.782 -36.698 -9.571  3.489  -3.044 0.471  C19 E0X 9  
E0X C21 C10 C  0 1 N N N -21.378 -35.992 -7.373  5.684  -2.153 0.394  C21 E0X 10 
E0X C22 C11 C  0 1 N N N -20.952 -34.762 -7.847  5.244  -0.879 0.196  C22 E0X 11 
E0X C23 C12 C  0 1 N N N -20.938 -34.495 -9.187  3.796  -0.640 0.129  C23 E0X 12 
E0X C24 C13 C  0 1 Y N N -20.487 -33.730 -6.829  6.205  0.241  0.053  C24 E0X 13 
E0X C26 C14 C  0 1 Y N N -21.071 -32.477 -6.737  7.070  0.285  -1.039 C26 E0X 14 
E0X C27 C15 C  0 1 Y N N -20.626 -31.561 -5.808  7.962  1.329  -1.168 C27 E0X 15 
E0X C28 C16 C  0 1 Y N N -19.584 -31.940 -4.963  7.999  2.334  -0.215 C28 E0X 16 
E0X C29 C17 C  0 1 Y N N -18.995 -33.189 -5.033  7.141  2.295  0.872  C29 E0X 17 
E0X C02 C18 C  0 1 Y N N -21.101 -29.022 -18.966 -7.403 1.312  0.761  C02 E0X 18 
E0X C03 C19 C  0 1 Y N N -20.386 -30.144 -18.564 -6.674 0.618  -0.197 C03 E0X 19 
E0X C04 C20 C  0 1 Y N N -20.741 -30.797 -17.437 -5.287 0.591  -0.100 C04 E0X 20 
E0X C05 C21 C  0 1 Y N N -21.804 -30.368 -16.715 -4.683 1.265  0.961  C05 E0X 21 
E0X C06 C22 C  0 1 Y N N -22.501 -29.241 -17.120 -5.473 1.931  1.873  C06 E0X 22 
E0X C30 C23 C  0 1 Y N N -19.452 -34.091 -5.984  6.242  1.257  1.007  C30 E0X 23 
E0X F31 F1  F  0 1 N N N -19.141 -31.073 -4.040  8.875  3.354  -0.345 F31 E0X 24 
E0X F33 F2  F  0 1 N N N -21.211 -34.332 -16.764 -3.556 -2.024 0.649  F33 E0X 25 
E0X N01 N1  N  0 1 Y N N -22.145 -28.574 -18.244 -6.788 1.939  1.754  N01 E0X 26 
E0X N08 N2  N  0 1 N N N -20.719 -28.305 -20.152 -8.790 1.353  0.675  N08 E0X 27 
E0X N16 N3  N  0 1 N N N -20.813 -33.904 -11.947 0.903  -0.469 -0.112 N16 E0X 28 
E0X N20 N4  N  0 1 N N N -21.782 -36.945 -8.241  4.822  -3.188 0.522  N20 E0X 29 
E0X O09 O1  O  0 1 N N N -19.980 -31.925 -17.113 -4.538 -0.075 -1.016 O09 E0X 30 
E0X O25 O2  O  0 1 N N N -20.573 -33.435 -9.604  3.345  0.481  -0.047 O25 E0X 31 
E0X O32 O3  O  0 1 N N N -21.604 -36.050 -12.290 0.729  -2.601 0.488  O32 E0X 32 
E0X CL1 CL1 CL 0 0 N N N -18.976 -30.771 -19.495 -7.482 -0.202 -1.495 CL1 E0X 33 
E0X H1  H1  H  0 1 N N N -19.239 -30.763 -14.842 -2.713 1.478  -2.068 H1  E0X 34 
E0X H2  H2  H  0 1 N N N -19.654 -31.653 -12.592 -0.292 1.304  -1.665 H2  E0X 35 
E0X H3  H3  H  0 1 N N N -21.495 -35.096 -14.281 -0.962 -2.024 0.933  H3  E0X 36 
E0X H4  H4  H  0 1 N N N -22.104 -37.462 -10.263 2.857  -3.912 0.581  H4  E0X 37 
E0X H5  H5  H  0 1 N N N -21.387 -36.189 -6.311  6.746  -2.342 0.445  H5  E0X 38 
E0X H7  H7  H  0 1 N N N -21.883 -32.215 -7.400  7.043  -0.498 -1.782 H7  E0X 39 
E0X H8  H8  H  0 1 N N N -21.071 -30.580 -5.737  8.633  1.364  -2.014 H8  E0X 40 
E0X H9  H9  H  0 1 N N N -18.194 -33.458 -4.360  7.174  3.080  1.613  H9  E0X 41 
E0X H10 H10 H  0 1 N N N -22.107 -30.903 -15.827 -3.608 1.265  1.068  H10 E0X 42 
E0X H11 H11 H  0 1 N N N -23.337 -28.891 -16.533 -5.011 2.455  2.697  H11 E0X 43 
E0X H12 H12 H  0 1 N N N -19.002 -35.070 -6.064  5.570  1.230  1.852  H12 E0X 44 
E0X H13 H13 H  0 1 N N N -21.327 -27.521 -20.279 -9.244 0.898  -0.052 H13 E0X 45 
E0X H14 H14 H  0 1 N N N -19.777 -27.984 -20.058 -9.304 1.835  1.341  H14 E0X 46 
E0X H15 H15 H  0 1 N N N -20.572 -33.271 -11.212 1.467  0.316  -0.197 H15 E0X 47 
E0X H6  H6  H  0 1 N N N -22.082 -37.836 -7.899  5.185  -4.077 0.657  H6  E0X 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 
E0X N08 C02 SING N N 1  
E0X CL1 C03 SING N N 2  
E0X C02 C03 DOUB Y N 3  
E0X C02 N01 SING Y N 4  
E0X C03 C04 SING Y N 5  
E0X N01 C06 DOUB Y N 6  
E0X C04 O09 SING N N 7  
E0X C04 C05 DOUB Y N 8  
E0X C06 C05 SING Y N 9  
E0X O09 C10 SING N N 10 
E0X F33 C15 SING N N 11 
E0X C10 C15 DOUB Y N 12 
E0X C10 C11 SING Y N 13 
E0X C15 C14 SING Y N 14 
E0X C11 C12 DOUB Y N 15 
E0X C14 C13 DOUB Y N 16 
E0X C12 C13 SING Y N 17 
E0X C13 N16 SING N N 18 
E0X O32 C17 DOUB N N 19 
E0X N16 C17 SING N N 20 
E0X C17 C18 SING N N 21 
E0X C18 C19 DOUB N N 22 
E0X C18 C23 SING N N 23 
E0X O25 C23 DOUB N N 24 
E0X C19 N20 SING N N 25 
E0X C23 C22 SING N N 26 
E0X N20 C21 SING N N 27 
E0X C22 C21 DOUB N N 28 
E0X C22 C24 SING N N 29 
E0X C24 C26 DOUB Y N 30 
E0X C24 C30 SING Y N 31 
E0X C26 C27 SING Y N 32 
E0X C30 C29 DOUB Y N 33 
E0X C27 C28 DOUB Y N 34 
E0X C29 C28 SING Y N 35 
E0X C28 F31 SING N N 36 
E0X C11 H1  SING N N 37 
E0X C12 H2  SING N N 38 
E0X C14 H3  SING N N 39 
E0X C19 H4  SING N N 40 
E0X C21 H5  SING N N 41 
E0X C26 H7  SING N N 42 
E0X C27 H8  SING N N 43 
E0X C29 H9  SING N N 44 
E0X C05 H10 SING N N 45 
E0X C06 H11 SING N N 46 
E0X C30 H12 SING N N 47 
E0X N08 H13 SING N N 48 
E0X N08 H14 SING N N 49 
E0X N16 H15 SING N N 50 
E0X N20 H6  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 
E0X InChI            InChI                1.03  "InChI=1S/C23H15ClF2N4O3/c24-20-19(7-8-29-22(20)27)33-18-6-5-14(9-17(18)26)30-23(32)16-11-28-10-15(21(16)31)12-1-3-13(25)4-2-12/h1-11H,(H2,27,29)(H,28,31)(H,30,32)" 
E0X InChIKey         InChI                1.03  PDYXPCKITKHFOZ-UHFFFAOYSA-N                                                                                                                                          
E0X SMILES_CANONICAL CACTVS               3.385 "Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl"                                                                                                           
E0X SMILES           CACTVS               3.385 "Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl"                                                                                                           
E0X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=CNC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N)F"                                                                                                         
E0X SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=CNC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N)F"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           E0X 
_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}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E0X "Create component" 2022-04-16 PDBJ 
E0X "Initial release"  2022-11-30 RCSB 
# 
