data_W1O
# 
_chem_comp.id                                    W1O 
_chem_comp.name                                  "1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 F N5 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-24 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        543.567 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W1O 
_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        8OUB 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
W1O C4  C1  C 0 1 N N N N N N 3.592  4.074  3.573  6.917   1.370  -0.182 C4  W1O 1  
W1O C7  C2  C 0 1 Y N N N N N 1.586  4.121  5.544  4.393   0.140  0.091  C7  W1O 2  
W1O C14 C3  C 0 1 N N N N N N -2.956 4.793  11.843 -2.155  -2.361 1.425  C14 W1O 3  
W1O C16 C4  C 0 1 N N N N N N -3.731 5.719  13.927 -4.428  -1.550 1.760  C16 W1O 4  
W1O C17 C5  C 0 1 Y N N N N N -4.353 4.438  14.473 -5.428  -0.684 1.038  C17 W1O 5  
W1O C18 C6  C 0 1 Y N N N N N -5.706 4.428  14.833 -6.313  -1.251 0.141  C18 W1O 6  
W1O C20 C7  C 0 1 Y N N N N N -5.415 2.322  15.973 -7.262  0.906  -0.286 C20 W1O 7  
W1O O1  O1  O 0 1 N N N N N N 4.360  5.118  1.651  8.498   2.952  0.464  O1  W1O 8  
W1O C2  C8  C 0 1 N N N N N N 4.590  4.208  2.476  8.218   2.043  -0.292 C2  W1O 9  
W1O O3  O2  O 0 1 N N N N N N 5.596  3.380  2.494  9.101   1.651  -1.232 O3  W1O 10 
W1O C5  C9  C 0 1 N N N N N N 2.342  4.615  3.349  6.002   1.765  0.773  C5  W1O 11 
W1O N6  N1  N 0 1 N N N N N N 1.348  4.630  4.264  4.804   1.178  0.899  N6  W1O 12 
W1O C8  C10 C 0 1 Y N N N N N 0.634  4.265  6.547  3.141   -0.438 0.267  C8  W1O 13 
W1O C9  C11 C 0 1 Y N N N N N 0.903  3.847  7.846  2.746   -1.488 -0.547 C9  W1O 14 
W1O N10 N2  N 0 1 N N N N N N -0.053 3.928  8.883  1.491   -2.065 -0.369 N10 W1O 15 
W1O C11 C12 C 0 1 N N N N N N 0.338  4.731  10.047 1.354   -2.621 0.984  C11 W1O 16 
W1O C12 C13 C 0 1 N N N N N N -0.505 4.297  11.248 0.039   -3.401 1.081  C12 W1O 17 
W1O N13 N3  N 0 1 N N N N N N -1.949 4.438  10.969 -1.059  -2.520 0.656  N13 W1O 18 
W1O N15 N4  N 0 1 N N N N N N -2.644 5.470  12.985 -3.196  -1.634 0.973  N15 W1O 19 
W1O C19 C14 C 0 1 Y N N N N N -6.241 3.375  15.582 -7.230  -0.456 -0.521 C19 W1O 20 
W1O S21 S1  S 0 1 N N N N N N -6.018 0.917  16.920 -8.430  1.919  -1.130 S21 W1O 21 
W1O O22 O3  O 0 1 N N N N N N -5.458 1.015  18.247 -8.783  1.221  -2.316 O22 W1O 22 
W1O N23 N5  N 0 1 N N N N N N -5.483 -0.484 16.224 -9.796  1.975  -0.196 N23 W1O 23 
W1O O24 O4  O 0 1 N N N N N N -7.454 0.989  16.764 -7.892  3.234  -1.133 O24 W1O 24 
W1O C25 C15 C 0 1 Y N N N N N -4.076 2.326  15.618 -6.380  1.472  0.615  C25 W1O 25 
W1O C26 C16 C 0 1 Y N N N N N -3.557 3.365  14.866 -5.463  0.677  1.278  C26 W1O 26 
W1O O27 O5  O 0 1 N N N N N N -4.152 4.636  11.606 -2.204  -2.872 2.527  O27 W1O 27 
W1O C28 C17 C 0 1 N N N N N N -2.396 3.859  9.675  -0.931  -1.819 -0.630 C28 W1O 28 
W1O C29 C18 C 0 1 N N N N N N -1.448 4.187  8.519  0.422   -1.101 -0.660 C29 W1O 29 
W1O C30 C19 C 0 1 Y N N N N N 2.171  3.277  8.087  3.597   -1.972 -1.544 C30 W1O 30 
W1O F31 F1  F 0 1 N N N N N N 2.425  2.771  9.302  3.197   -2.996 -2.330 F31 W1O 31 
W1O C32 C20 C 0 1 Y N N N N N 3.125  3.124  7.127  4.830   -1.414 -1.729 C32 W1O 32 
W1O C33 C21 C 0 1 Y N N N N N 2.847  3.555  5.833  5.242   -0.355 -0.916 C33 W1O 33 
W1O C34 C22 C 0 1 N N N N N N 3.911  3.508  4.839  6.565   0.267  -1.092 C34 W1O 34 
W1O O35 O6  O 0 1 N N N N N N 5.031  3.072  5.122  7.337   -0.115 -1.954 O35 W1O 35 
W1O C36 C23 C 0 1 N N N N N N 0.077  5.291  3.953  3.893   1.660  1.940  C36 W1O 36 
W1O C37 C24 C 0 1 N N N N N N -1.217 4.566  3.767  3.362   3.089  1.808  C37 W1O 37 
W1O C38 C25 C 0 1 N N N N N N -0.525 5.167  2.590  4.406   2.756  2.876  C38 W1O 38 
W1O H1  H1  H 0 1 N N N N N N -3.336 6.304  14.771 -4.208  -1.115 2.735  H1  W1O 39 
W1O H2  H2  H 0 1 N N N N N N -4.514 6.297  13.414 -4.843  -2.549 1.894  H2  W1O 40 
W1O H3  H3  H 0 1 N N N N N N -6.345 5.244  14.528 -6.289  -2.315 -0.043 H3  W1O 41 
W1O H4  H4  H 0 1 N N N N N N 6.170  3.562  1.759  9.944   2.124  -1.266 H4  W1O 42 
W1O H5  H5  H 0 1 N N N N N N 2.146  5.054  2.382  6.260   2.574  1.440  H5  W1O 43 
W1O H6  H6  H 0 1 N N N N N N -0.324 4.706  6.315  2.478   -0.070 1.036  H6  W1O 44 
W1O H7  H7  H 0 1 N N N N N N 1.404  4.571  10.266 2.190   -3.290 1.189  H7  W1O 45 
W1O H8  H8  H 0 1 N N N N N N 0.163  5.797  9.837  1.350   -1.809 1.712  H8  W1O 46 
W1O H9  H9  H 0 1 N N N N N N -0.286 3.244  11.478 0.082   -4.274 0.429  H9  W1O 47 
W1O H10 H10 H 0 1 N N N N N N -0.244 4.923  12.114 -0.122  -3.721 2.111  H10 W1O 48 
W1O H11 H11 H 0 1 N N N N N N -1.712 5.782  13.169 -3.129  -1.166 0.125  H11 W1O 49 
W1O H12 H12 H 0 1 N N N N N N -7.286 3.378  15.855 -7.922  -0.899 -1.222 H12 W1O 50 
W1O H13 H13 H 0 1 N N N N N N -5.817 -1.267 16.749 -9.828  1.494  0.646  H13 W1O 51 
W1O H14 H14 H 0 1 N N N N N N -5.825 -0.542 15.286 -10.565 2.488  -0.491 H14 W1O 52 
W1O H15 H15 H 0 1 N N N N N N -3.435 1.515  15.929 -6.406  2.536  0.802  H15 W1O 53 
W1O H16 H16 H 0 1 N N N N N N -2.516 3.343  14.579 -4.774  1.120  1.982  H16 W1O 54 
W1O H17 H17 H 0 1 N N N N N N -3.393 4.259  9.437  -0.982  -2.539 -1.446 H17 W1O 55 
W1O H18 H18 H 0 1 N N N N N N -2.456 2.766  9.781  -1.737  -1.092 -0.732 H18 W1O 56 
W1O H19 H19 H 0 1 N N N N N N -1.558 5.249  8.256  0.431   -0.310 0.091  H19 W1O 57 
W1O H20 H20 H 0 1 N N N N N N -1.713 3.565  7.651  0.582   -0.667 -1.647 H20 W1O 58 
W1O H21 H21 H 0 1 N N N N N N 4.079  2.677  7.365  5.484   -1.791 -2.501 H21 W1O 59 
W1O H22 H22 H 0 1 N N N N N N -0.034 6.291  4.398  3.222   0.911  2.361  H22 W1O 60 
W1O H23 H23 H 0 1 N N N N N N -2.153 5.008  4.139  3.692   3.671  0.947  H23 W1O 61 
W1O H24 H24 H 0 1 N N N N N N -1.256 3.473  3.883  2.343   3.281  2.142  H24 W1O 62 
W1O H25 H25 H 0 1 N N N N N N -0.054 4.517  1.838  4.073   2.728  3.914  H25 W1O 63 
W1O H26 H26 H 0 1 N N N N N N -0.951 6.052  2.095  5.422   3.118  2.718  H26 W1O 64 
# 
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 
W1O O1  C2  DOUB N N 1  
W1O C2  O3  SING N N 2  
W1O C2  C4  SING N N 3  
W1O C38 C37 SING N N 4  
W1O C38 C36 SING N N 5  
W1O C5  C4  DOUB N N 6  
W1O C5  N6  SING N N 7  
W1O C4  C34 SING N N 8  
W1O C37 C36 SING N N 9  
W1O C36 N6  SING N N 10 
W1O N6  C7  SING N N 11 
W1O C34 O35 DOUB N N 12 
W1O C34 C33 SING N N 13 
W1O C7  C33 DOUB Y N 14 
W1O C7  C8  SING Y N 15 
W1O C33 C32 SING Y N 16 
W1O C8  C9  DOUB Y N 17 
W1O C32 C30 DOUB Y N 18 
W1O C9  C30 SING Y N 19 
W1O C9  N10 SING N N 20 
W1O C30 F31 SING N N 21 
W1O C29 N10 SING N N 22 
W1O C29 C28 SING N N 23 
W1O N10 C11 SING N N 24 
W1O C28 N13 SING N N 25 
W1O C11 C12 SING N N 26 
W1O N13 C12 SING N N 27 
W1O N13 C14 SING N N 28 
W1O O27 C14 DOUB N N 29 
W1O C14 N15 SING N N 30 
W1O N15 C16 SING N N 31 
W1O C16 C17 SING N N 32 
W1O C17 C18 DOUB Y N 33 
W1O C17 C26 SING Y N 34 
W1O C18 C19 SING Y N 35 
W1O C26 C25 DOUB Y N 36 
W1O C19 C20 DOUB Y N 37 
W1O C25 C20 SING Y N 38 
W1O C20 S21 SING N N 39 
W1O N23 S21 SING N N 40 
W1O O24 S21 DOUB N N 41 
W1O S21 O22 DOUB N N 42 
W1O C16 H1  SING N N 43 
W1O C16 H2  SING N N 44 
W1O C18 H3  SING N N 45 
W1O O3  H4  SING N N 46 
W1O C5  H5  SING N N 47 
W1O C8  H6  SING N N 48 
W1O C11 H7  SING N N 49 
W1O C11 H8  SING N N 50 
W1O C12 H9  SING N N 51 
W1O C12 H10 SING N N 52 
W1O N15 H11 SING N N 53 
W1O C19 H12 SING N N 54 
W1O N23 H13 SING N N 55 
W1O N23 H14 SING N N 56 
W1O C25 H15 SING N N 57 
W1O C26 H16 SING N N 58 
W1O C28 H17 SING N N 59 
W1O C28 H18 SING N N 60 
W1O C29 H19 SING N N 61 
W1O C29 H20 SING N N 62 
W1O C32 H21 SING N N 63 
W1O C36 H22 SING N N 64 
W1O C37 H23 SING N N 65 
W1O C37 H24 SING N N 66 
W1O C38 H25 SING N N 67 
W1O C38 H26 SING N N 68 
# 
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 
W1O InChI            InChI                1.06  "InChI=1S/C25H26FN5O6S/c26-20-11-18-21(31(16-3-4-16)14-19(23(18)32)24(33)34)12-22(20)29-7-9-30(10-8-29)25(35)28-13-15-1-5-17(6-2-15)38(27,36)37/h1-2,5-6,11-12,14,16H,3-4,7-10,13H2,(H,28,35)(H,33,34)(H2,27,36,37)" 
W1O InChIKey         InChI                1.06  JCHYNIFGJCKLAU-UHFFFAOYSA-N                                                                                                                                                                                          
W1O SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)cc1"                                                                                                                                         
W1O SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)cc1"                                                                                                                                         
W1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNC(=O)N2CCN(CC2)c3cc4c(cc3F)C(=O)C(=CN4C5CC5)C(=O)O)S(=O)(=O)N"                                                                                                                                           
W1O SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNC(=O)N2CCN(CC2)c3cc4c(cc3F)C(=O)C(=CN4C5CC5)C(=O)O)S(=O)(=O)N"                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           W1O 
_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        "1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-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 
W1O "Create component" 2023-04-24 PDBE 
W1O "Initial release"  2024-05-01 RCSB 
# 
