data_ZTO
# 
_chem_comp.id                                    ZTO 
_chem_comp.name                                  "N-(3-{[(3R)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)-4-methoxybenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H19 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-31 
_chem_comp.pdbx_modified_date                    2024-03-22 
_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                        390.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZTO 
_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        8FTQ 
_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.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 
ZTO O1  O1  O 0 1 N N N N N N 21.821 -9.786  39.975 1.479  1.161  -1.223 O1  ZTO 1  
ZTO C8  C1  C 0 1 N N N N N N 21.765 -10.204 38.809 2.633  1.090  -0.856 C8  ZTO 2  
ZTO N1  N1  N 0 1 N N N N N N 20.848 -11.070 38.426 3.467  2.121  -0.641 N1  ZTO 3  
ZTO C4  C2  C 0 1 Y N N N N N 21.019 -11.329 37.137 4.732  1.700  -0.224 C4  ZTO 4  
ZTO C5  C3  C 0 1 Y N N N N N 20.294 -12.133 36.379 5.873  2.430  0.102  C5  ZTO 5  
ZTO C6  C4  C 0 1 Y N N N N N 20.579 -12.314 35.049 7.024  1.779  0.495  C6  ZTO 6  
ZTO C1  C5  C 0 1 Y N N N N N 21.646 -11.635 34.523 7.055  0.397  0.568  C1  ZTO 7  
ZTO F1  F1  F 0 1 N N N N N N 21.920 -11.826 33.172 8.185  -0.236 0.953  F1  ZTO 8  
ZTO C2  C6  C 0 1 Y N N N N N 22.382 -10.781 35.352 5.923  -0.336 0.245  C2  ZTO 9  
ZTO C3  C7  C 0 1 Y N N N N N 22.057 -10.626 36.650 4.774  0.314  -0.146 C3  ZTO 10 
ZTO C7  C8  C 0 1 N N R N N N 22.649 -9.910  37.736 3.403  -0.177 -0.548 C7  ZTO 11 
ZTO C9  C9  C 0 1 N N N N N N 22.847 -8.386  37.528 2.747  -0.938 0.606  C9  ZTO 12 
ZTO C10 C10 C 0 1 Y N N N N N 24.046 -7.939  36.930 1.436  -1.521 0.142  C10 ZTO 13 
ZTO C15 C11 C 0 1 Y N N N N N 24.082 -7.684  35.548 0.273  -0.787 0.263  C15 ZTO 14 
ZTO C11 C12 C 0 1 Y N N N N N 25.164 -7.702  37.723 1.401  -2.789 -0.409 C11 ZTO 15 
ZTO C12 C13 C 0 1 Y N N N N N 26.328 -7.251  37.114 0.201  -3.328 -0.835 C12 ZTO 16 
ZTO C13 C14 C 0 1 Y N N N N N 26.359 -7.024  35.732 -0.966 -2.601 -0.713 C13 ZTO 17 
ZTO C14 C15 C 0 1 Y N N N N N 25.236 -7.224  34.926 -0.934 -1.325 -0.165 C14 ZTO 18 
ZTO N2  N2  N 0 1 N N N N N N 25.329 -7.010  33.588 -2.113 -0.584 -0.044 N2  ZTO 19 
ZTO C16 C16 C 0 1 N N N N N N 24.455 -6.200  32.929 -3.281 -1.210 0.202  C16 ZTO 20 
ZTO O2  O2  O 0 1 N N N N N N 23.545 -5.553  33.470 -3.295 -2.408 0.414  O2  ZTO 21 
ZTO C17 C17 C 0 1 Y N N N N N 24.697 -6.004  31.556 -4.542 -0.444 0.214  C17 ZTO 22 
ZTO C18 C18 C 0 1 Y N N N N N 23.635 -5.986  30.654 -5.753 -1.092 0.468  C18 ZTO 23 
ZTO C19 C19 C 0 1 Y N N N N N 23.818 -5.750  29.296 -6.928 -0.373 0.478  C19 ZTO 24 
ZTO C20 C20 C 0 1 Y N N N N N 25.083 -5.504  28.783 -6.909 0.996  0.235  C20 ZTO 25 
ZTO O3  O3  O 0 1 N N N N N N 25.200 -5.274  27.433 -8.069 1.701  0.246  O3  ZTO 26 
ZTO C23 C21 C 0 1 N N N N N N 26.464 -5.676  26.870 -7.978 3.103  -0.011 C23 ZTO 27 
ZTO C21 C22 C 0 1 Y N N N N N 26.168 -5.509  29.677 -5.706 1.644  -0.018 C21 ZTO 28 
ZTO C22 C23 C 0 1 Y N N N N N 25.980 -5.750  31.046 -4.527 0.933  -0.024 C22 ZTO 29 
ZTO H1  H1  H 0 1 N N N N N N 20.140 -11.466 39.011 3.220  3.051  -0.763 H1  ZTO 30 
ZTO H2  H2  H 0 1 N N N N N N 19.458 -12.659 36.816 5.856  3.509  0.046  H2  ZTO 31 
ZTO H3  H3  H 0 1 N N N N N N 19.981 -12.972 34.436 7.905  2.350  0.746  H3  ZTO 32 
ZTO H4  H4  H 0 1 N N N N N N 23.223 -10.238 34.945 5.943  -1.414 0.301  H4  ZTO 33 
ZTO H5  H5  H 0 1 N N N N N N 23.636 -10.344 37.954 3.468  -0.808 -1.435 H5  ZTO 34 
ZTO H6  H6  H 0 1 N Y N N N N 22.781 -7.912  38.518 3.406  -1.742 0.933  H6  ZTO 35 
ZTO H7  H7  H 0 1 N N N N N N 22.018 -8.034  36.897 2.567  -0.255 1.436  H7  ZTO 36 
ZTO H8  H8  H 0 1 N N N N N N 23.193 -7.849  34.957 0.302  0.205  0.689  H8  ZTO 37 
ZTO H9  H9  H 0 1 N N N N N N 25.128 -7.865  38.790 2.313  -3.360 -0.506 H9  ZTO 38 
ZTO H10 H10 H 0 1 N N N N N N 27.212 -7.075  37.708 0.177  -4.318 -1.265 H10 ZTO 39 
ZTO H11 H11 H 0 1 N N N N N N 27.278 -6.685  35.277 -1.903 -3.022 -1.046 H11 ZTO 40 
ZTO H12 H12 H 0 1 N N N N N N 26.059 -7.459  33.073 -2.091 0.382  -0.137 H12 ZTO 41 
ZTO H13 H13 H 0 1 N N N N N N 22.635 -6.161  31.022 -5.769 -2.155 0.657  H13 ZTO 42 
ZTO H14 H14 H 0 1 N N N N N N 22.965 -5.758  28.633 -7.865 -0.873 0.675  H14 ZTO 43 
ZTO H15 H15 H 0 1 N N N N N N 26.472 -5.457  25.792 -8.973 3.545  0.027  H15 ZTO 44 
ZTO H16 H16 H 0 1 N N N N N N 27.277 -5.122  27.362 -7.344 3.571  0.742  H16 ZTO 45 
ZTO H17 H17 H 0 1 N N N N N N 26.608 -6.755  27.026 -7.546 3.264  -0.999 H17 ZTO 46 
ZTO H18 H18 H 0 1 N N N N N N 27.164 -5.324  29.303 -5.696 2.707  -0.207 H18 ZTO 47 
ZTO H19 H19 H 0 1 N N N N N N 26.829 -5.740  31.713 -3.592 1.438  -0.221 H19 ZTO 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 
ZTO C23 O3  SING N N 1  
ZTO O3  C20 SING N N 2  
ZTO C20 C19 DOUB Y N 3  
ZTO C20 C21 SING Y N 4  
ZTO C19 C18 SING Y N 5  
ZTO C21 C22 DOUB Y N 6  
ZTO C18 C17 DOUB Y N 7  
ZTO C22 C17 SING Y N 8  
ZTO C17 C16 SING N N 9  
ZTO C16 O2  DOUB N N 10 
ZTO C16 N2  SING N N 11 
ZTO F1  C1  SING N N 12 
ZTO N2  C14 SING N N 13 
ZTO C1  C6  DOUB Y N 14 
ZTO C1  C2  SING Y N 15 
ZTO C14 C15 DOUB Y N 16 
ZTO C14 C13 SING Y N 17 
ZTO C6  C5  SING Y N 18 
ZTO C2  C3  DOUB Y N 19 
ZTO C15 C10 SING Y N 20 
ZTO C13 C12 DOUB Y N 21 
ZTO C5  C4  DOUB Y N 22 
ZTO C3  C4  SING Y N 23 
ZTO C3  C7  SING N N 24 
ZTO C10 C9  SING N N 25 
ZTO C10 C11 DOUB Y N 26 
ZTO C12 C11 SING Y N 27 
ZTO C4  N1  SING N N 28 
ZTO C9  C7  SING N N 29 
ZTO C7  C8  SING N N 30 
ZTO N1  C8  SING N N 31 
ZTO C8  O1  DOUB N N 32 
ZTO N1  H1  SING N N 33 
ZTO C5  H2  SING N N 34 
ZTO C6  H3  SING N N 35 
ZTO C2  H4  SING N N 36 
ZTO C7  H5  SING N N 37 
ZTO C9  H6  SING N N 38 
ZTO C9  H7  SING N N 39 
ZTO C15 H8  SING N N 40 
ZTO C11 H9  SING N N 41 
ZTO C12 H10 SING N N 42 
ZTO C13 H11 SING N N 43 
ZTO N2  H12 SING N N 44 
ZTO C18 H13 SING N N 45 
ZTO C19 H14 SING N N 46 
ZTO C23 H15 SING N N 47 
ZTO C23 H16 SING N N 48 
ZTO C23 H17 SING N N 49 
ZTO C21 H18 SING N N 50 
ZTO C22 H19 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 
ZTO SMILES           ACDLabs              12.01 "COc1ccc(cc1)C(=O)Nc1cccc(c1)CC1c2cc(F)ccc2NC1=O"                                                                                                                     
ZTO InChI            InChI                1.06  "InChI=1S/C23H19FN2O3/c1-29-18-8-5-15(6-9-18)22(27)25-17-4-2-3-14(11-17)12-20-19-13-16(24)7-10-21(19)26-23(20)28/h2-11,13,20H,12H2,1H3,(H,25,27)(H,26,28)/t20-/m1/s1" 
ZTO InChIKey         InChI                1.06  PMXAOPMAOYNZJP-HXUWFJFHSA-N                                                                                                                                           
ZTO SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)C(=O)Nc2cccc(C[C@H]3C(=O)Nc4ccc(F)cc34)c2"                                                                                                               
ZTO SMILES           CACTVS               3.385 "COc1ccc(cc1)C(=O)Nc2cccc(C[CH]3C(=O)Nc4ccc(F)cc34)c2"                                                                                                                
ZTO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C(=O)Nc2cccc(c2)C[C@@H]3c4cc(ccc4NC3=O)F"                                                                                                                
ZTO SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)C(=O)Nc2cccc(c2)CC3c4cc(ccc4NC3=O)F"                                                                                                                     
# 
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 
ZTO "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-{[(3R)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)-4-methoxybenzamide"                 
ZTO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[[(3~{R})-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]methyl]phenyl]-4-methoxy-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZTO "Create component" 2023-03-31 RCSB 
ZTO "Initial release"  2024-03-27 RCSB 
# 
