data_ZUT
# 
_chem_comp.id                                    ZUT 
_chem_comp.name                                  "4-fluoranyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 F N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-05 
_chem_comp.pdbx_modified_date                    2023-11-17 
_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                        337.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZUT 
_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        8PON 
_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 
ZUT C10 C1  C 0 1 Y N N N N N -6.663 11.841 33.069 1.117  -0.404 -1.185 C10 ZUT 1  
ZUT C13 C2  C 0 1 Y N N N N N -4.509 13.298 34.228 -1.516 -0.268 -0.331 C13 ZUT 2  
ZUT C17 C3  C 0 1 Y N N N N N -0.943 14.241 34.742 -5.177 -0.155 -0.286 C17 ZUT 3  
ZUT C20 C4  C 0 1 Y N N N N N 1.321  15.951 34.240 -7.673 -0.016 0.894  C20 ZUT 4  
ZUT C21 C5  C 0 1 Y N N N N N 1.282  14.639 33.704 -7.088 -1.246 0.659  C21 ZUT 5  
ZUT C22 C6  C 0 1 Y N N N N N 0.164  13.787 33.963 -5.840 -1.315 0.068  C22 ZUT 6  
ZUT C02 C7  C 0 1 Y N N N N N -5.885 7.475  31.602 5.222  -1.504 0.246  C02 ZUT 7  
ZUT C03 C8  C 0 1 Y N N N N N -5.828 6.198  32.178 5.834  -0.335 -0.188 C03 ZUT 8  
ZUT C04 C9  C 0 1 Y N N N N N -5.906 6.161  33.597 5.138  0.853  -0.194 C04 ZUT 9  
ZUT C05 C10 C 0 1 Y N N N N N -6.043 7.351  34.365 3.809  0.885  0.237  C05 ZUT 10 
ZUT C06 C11 C 0 1 Y N N N N N -6.096 8.616  33.742 3.191  -0.299 0.675  C06 ZUT 11 
ZUT C07 C12 C 0 1 Y N N N N N -6.015 8.689  32.307 3.908  -1.487 0.675  C07 ZUT 12 
ZUT C09 C13 C 0 1 Y N N N N N -5.909 11.209 34.108 0.831  -0.310 0.172  C09 ZUT 13 
ZUT C11 C14 C 0 1 Y N N N N N -6.330 13.143 32.613 0.090  -0.429 -2.108 C11 ZUT 14 
ZUT C12 C15 C 0 1 Y N N N N N -5.266 13.897 33.191 -1.224 -0.361 -1.685 C12 ZUT 15 
ZUT C14 C16 C 0 1 Y N N N N N -4.813 11.972 34.673 -0.488 -0.248 0.599  C14 ZUT 16 
ZUT C16 C17 C 0 1 N N N N N N -2.188 13.314 35.025 -3.816 -0.231 -0.930 C16 ZUT 17 
ZUT C18 C18 C 0 1 Y N N N N N -0.897 15.558 35.266 -5.765 1.074  -0.056 C18 ZUT 18 
ZUT C19 C19 C 0 1 Y N N N N N 0.215  16.407 35.023 -7.013 1.144  0.534  C19 ZUT 19 
ZUT C23 C20 C 0 1 N N N N N N -6.119 7.263  35.917 3.060  2.152  0.232  C23 ZUT 20 
ZUT F01 F1  F 0 1 N N N N N N -5.798 7.538  30.186 5.913  -2.665 0.243  F01 ZUT 21 
ZUT N08 N1  N 0 1 N N N N N N -6.242 9.880  34.547 1.871  -0.280 1.105  N08 ZUT 22 
ZUT O15 O1  O 0 1 N N N N N N -3.414 14.001 34.818 -2.809 -0.206 0.083  O15 ZUT 23 
ZUT O24 O2  O 0 1 N N N N N N -6.165 8.354  36.537 3.617  3.262  -0.292 O24 ZUT 24 
ZUT O25 O3  O 0 1 N N N N N N -6.117 6.122  36.449 1.939  2.197  0.700  O25 ZUT 25 
ZUT H1  H1  H 0 1 N N N N N N -7.498 11.319 32.625 2.143  -0.452 -1.518 H1  ZUT 26 
ZUT H2  H2  H 0 1 N N N N N N 2.170  16.594 34.060 -8.648 0.038  1.356  H2  ZUT 27 
ZUT H3  H3  H 0 1 N N N N N N 2.101  14.282 33.097 -7.605 -2.152 0.935  H3  ZUT 28 
ZUT H4  H4  H 0 1 N N N N N N 0.156  12.784 33.563 -5.382 -2.276 -0.116 H4  ZUT 29 
ZUT H5  H5  H 0 1 N N N N N N -5.731 5.302  31.583 6.861  -0.358 -0.521 H5  ZUT 30 
ZUT H6  H6  H 0 1 N N N N N N -5.860 5.208  34.103 5.619  1.759  -0.532 H6  ZUT 31 
ZUT H7  H7  H 0 1 N N N N N N -6.052 9.637  31.790 3.438  -2.400 1.011  H7  ZUT 32 
ZUT H8  H8  H 0 1 N N N N N N -6.899 13.576 31.804 0.313  -0.502 -3.162 H8  ZUT 33 
ZUT H9  H9  H 0 1 N N N N N N -5.044 14.897 32.848 -2.026 -0.380 -2.409 H9  ZUT 34 
ZUT H10 H10 H 0 1 N N N N N N -4.210 11.528 35.451 -0.713 -0.175 1.652  H10 ZUT 35 
ZUT H11 H11 H 0 1 N N N N N N -2.147 12.447 34.350 -3.736 -1.156 -1.500 H11 ZUT 36 
ZUT H12 H12 H 0 1 N N N N N N -2.145 12.969 36.068 -3.682 0.621  -1.597 H12 ZUT 37 
ZUT H13 H13 H 0 1 N N N N N N -1.722 15.922 35.860 -5.250 1.981  -0.338 H13 ZUT 38 
ZUT H14 H14 H 0 1 N N N N N N 0.225  17.406 35.433 -7.471 2.105  0.719  H14 ZUT 39 
ZUT H15 H15 H 0 1 N N N N N N -6.605 9.787  35.474 1.670  -0.245 2.053  H15 ZUT 40 
ZUT H16 H16 H 0 1 N N N N N N -6.198 8.187  37.472 3.086  4.071  -0.272 H16 ZUT 41 
# 
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 
ZUT F01 C02 SING N N 1  
ZUT C02 C03 DOUB Y N 2  
ZUT C02 C07 SING Y N 3  
ZUT C03 C04 SING Y N 4  
ZUT C07 C06 DOUB Y N 5  
ZUT C11 C10 DOUB Y N 6  
ZUT C11 C12 SING Y N 7  
ZUT C10 C09 SING Y N 8  
ZUT C12 C13 DOUB Y N 9  
ZUT C04 C05 DOUB Y N 10 
ZUT C21 C22 DOUB Y N 11 
ZUT C21 C20 SING Y N 12 
ZUT C06 C05 SING Y N 13 
ZUT C06 N08 SING N N 14 
ZUT C22 C17 SING Y N 15 
ZUT C09 N08 SING N N 16 
ZUT C09 C14 DOUB Y N 17 
ZUT C13 C14 SING Y N 18 
ZUT C13 O15 SING N N 19 
ZUT C20 C19 DOUB Y N 20 
ZUT C05 C23 SING N N 21 
ZUT C17 C16 SING N N 22 
ZUT C17 C18 DOUB Y N 23 
ZUT O15 C16 SING N N 24 
ZUT C19 C18 SING Y N 25 
ZUT C23 O25 DOUB N N 26 
ZUT C23 O24 SING N N 27 
ZUT C10 H1  SING N N 28 
ZUT C20 H2  SING N N 29 
ZUT C21 H3  SING N N 30 
ZUT C22 H4  SING N N 31 
ZUT C03 H5  SING N N 32 
ZUT C04 H6  SING N N 33 
ZUT C07 H7  SING N N 34 
ZUT C11 H8  SING N N 35 
ZUT C12 H9  SING N N 36 
ZUT C14 H10 SING N N 37 
ZUT C16 H11 SING N N 38 
ZUT C16 H12 SING N N 39 
ZUT C18 H13 SING N N 40 
ZUT C19 H14 SING N N 41 
ZUT N08 H15 SING N N 42 
ZUT O24 H16 SING N N 43 
# 
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 
ZUT InChI            InChI                1.06  "InChI=1S/C20H16FNO3/c21-15-9-10-18(20(23)24)19(11-15)22-16-7-4-8-17(12-16)25-13-14-5-2-1-3-6-14/h1-12,22H,13H2,(H,23,24)" 
ZUT InChIKey         InChI                1.06  SPDQLJLHAQECOP-UHFFFAOYSA-N                                                                                                
ZUT SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(F)cc1Nc2cccc(OCc3ccccc3)c2"                                                                                   
ZUT SMILES           CACTVS               3.385 "OC(=O)c1ccc(F)cc1Nc2cccc(OCc3ccccc3)c2"                                                                                   
ZUT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cccc(c2)Nc3cc(ccc3C(=O)O)F"                                                                                 
ZUT SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cccc(c2)Nc3cc(ccc3C(=O)O)F"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           ZUT 
_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        "4-fluoranyl-2-[(3-phenylmethoxyphenyl)amino]benzoic 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 
ZUT "Create component" 2023-07-05 PDBE 
ZUT "Initial release"  2023-11-22 RCSB 
# 
