data_A1D8Q
# 
_chem_comp.id                                    A1D8Q 
_chem_comp.name                                  "(3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1~{H}-indol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 F2 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-05 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        387.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8Q 
_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        8ZQW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1D8Q C4  C1  C 0 1 Y N N N N N -21.808 0.813 29.349 -4.362 1.441  1.044  C4  A1D8Q 1  
A1D8Q C5  C2  C 0 1 Y N N N N N -23.021 1.340 28.921 -3.737 0.465  0.273  C5  A1D8Q 2  
A1D8Q C6  C3  C 0 1 Y N N N N N -24.017 1.599 29.886 -4.493 -0.388 -0.542 C6  A1D8Q 3  
A1D8Q C3  C4  C 0 1 Y N N N N N -21.590 0.551 30.693 -5.735 1.566  1.009  C3  A1D8Q 4  
A1D8Q C2  C5  C 0 1 Y N N N N N -22.586 0.814 31.630 -6.491 0.719  0.206  C2  A1D8Q 5  
A1D8Q C1  C6  C 0 1 Y N N N N N -23.811 1.340 31.237 -5.875 -0.247 -0.571 C1  A1D8Q 6  
A1D8Q C7  C7  C 0 1 N N N N N N -23.575 1.734 27.634 -2.321 0.073  0.090  C7  A1D8Q 7  
A1D8Q C8  C8  C 0 1 N N N N N N -24.958 2.237 27.928 -2.356 -1.041 -0.873 C8  A1D8Q 8  
A1D8Q N9  N1  N 0 1 N N N N N N -25.141 2.126 29.265 -3.639 -1.264 -1.203 N9  A1D8Q 9  
A1D8Q O10 O1  O 0 1 N N N N N N -25.785 2.673 27.129 -1.391 -1.653 -1.295 O10 A1D8Q 10 
A1D8Q C11 C9  C 0 1 N N N N N N -22.894 1.607 26.479 -1.223 0.625  0.682  C11 A1D8Q 11 
A1D8Q O12 O2  O 0 1 N N N N N N -22.354 0.572 32.954 -7.844 0.848  0.177  O12 A1D8Q 12 
A1D8Q C13 C10 C 0 1 Y N N N N N -23.191 1.985 25.093 0.090  -0.009 0.527  C13 A1D8Q 13 
A1D8Q C14 C11 C 0 1 Y N N N N N -24.255 2.807 24.709 1.242  0.780  0.404  C14 A1D8Q 14 
A1D8Q C15 C12 C 0 1 Y N N N N N -24.437 3.151 23.381 2.475  0.176  0.258  C15 A1D8Q 15 
A1D8Q C16 C13 C 0 1 Y N N N N N -23.544 2.668 22.404 2.572  -1.215 0.234  C16 A1D8Q 16 
A1D8Q C17 C14 C 0 1 Y N N N N N -22.489 1.852 22.779 1.432  -1.998 0.355  C17 A1D8Q 17 
A1D8Q C18 C15 C 0 1 Y N N N N N -22.320 1.517 24.111 0.198  -1.406 0.507  C18 A1D8Q 18 
A1D8Q O19 O3  O 0 1 N N N N N N -23.796 3.059 21.110 3.787  -1.805 0.090  O19 A1D8Q 19 
A1D8Q O20 O4  O 0 1 N N N N N N -25.455 3.954 22.926 3.594  0.939  0.138  O20 A1D8Q 20 
A1D8Q C21 C16 C 0 1 N N N N N N -22.972 2.696 20.086 3.816  -3.234 0.073  C21 A1D8Q 21 
A1D8Q F22 F1  F 0 1 N N N N N N -21.728 3.180 20.237 3.299  -3.725 1.277  F22 A1D8Q 22 
A1D8Q F23 F2  F 0 1 N N N N N N -22.957 1.364 19.900 3.041  -3.703 -0.993 F23 A1D8Q 23 
A1D8Q C24 C17 C 0 1 N N N N N N -26.573 4.234 23.817 3.437  2.351  0.288  C24 A1D8Q 24 
A1D8Q C25 C18 C 0 1 N N N N N N -26.310 5.439 24.708 4.766  2.985  0.735  C25 A1D8Q 25 
A1D8Q C26 C19 C 0 1 N N N N N N -26.940 6.628 24.005 5.169  3.987  -0.366 C26 A1D8Q 26 
A1D8Q C27 C20 C 0 1 N N N N N N -27.852 6.084 22.919 3.832  4.343  -1.063 C27 A1D8Q 27 
A1D8Q C28 C21 C 0 1 N N N N N N -27.815 4.567 23.009 3.079  2.990  -1.070 C28 A1D8Q 28 
A1D8Q H3  H1  H 0 1 N N N N N N -21.030 0.606 28.629 -3.774 2.095  1.671  H3  A1D8Q 29 
A1D8Q H2  H2  H 0 1 N N N N N N -20.644 0.141 31.014 -6.224 2.322  1.606  H2  A1D8Q 30 
A1D8Q H1  H3  H 0 1 N N N N N N -24.584 1.543 31.963 -6.470 -0.897 -1.195 H1  A1D8Q 31 
A1D8Q H4  H4  H 0 1 N N N N N N -25.978 2.390 29.744 -3.933 -1.949 -1.824 H4  A1D8Q 32 
A1D8Q H5  H5  H 0 1 N N N N N N -21.933 1.129 26.597 -1.320 1.528  1.266  H5  A1D8Q 33 
A1D8Q H6  H6  H 0 1 N N N N N N -21.480 0.216 33.063 -8.166 1.457  -0.501 H6  A1D8Q 34 
A1D8Q H7  H7  H 0 1 N N N N N N -24.941 3.177 25.456 1.165  1.857  0.423  H7  A1D8Q 35 
A1D8Q H8  H8  H 0 1 N N N N N N -21.801 1.479 22.035 1.514  -3.075 0.335  H8  A1D8Q 36 
A1D8Q H9  H9  H 0 1 N N N N N N -21.496 0.880 24.395 -0.687 -2.018 0.602  H9  A1D8Q 37 
A1D8Q H10 H10 H 0 1 N N N N N N -23.385 3.145 19.171 4.844  -3.575 -0.047 H10 A1D8Q 38 
A1D8Q H11 H11 H 0 1 N N N N N N -26.778 3.357 24.449 2.657  2.564  1.019  H11 A1D8Q 39 
A1D8Q H12 H12 H 0 1 N N N N N N -26.771 5.291 25.696 4.630  3.506  1.683  H12 A1D8Q 40 
A1D8Q H13 H13 H 0 1 N N N N N N -25.228 5.596 24.828 5.531  2.215  0.838  H13 A1D8Q 41 
A1D8Q H14 H14 H 0 1 N N N N N N -27.524 7.223 24.723 5.619  4.877  0.074  H14 A1D8Q 42 
A1D8Q H15 H15 H 0 1 N N N N N N -26.157 7.258 23.558 5.855  3.521  -1.073 H15 A1D8Q 43 
A1D8Q H16 H16 H 0 1 N N N N N N -28.879 6.445 23.076 3.283  5.088  -0.488 H16 A1D8Q 44 
A1D8Q H17 H17 H 0 1 N N N N N N -27.496 6.410 21.931 4.008  4.692  -2.081 H17 A1D8Q 45 
A1D8Q H18 H18 H 0 1 N N N N N N -28.715 4.191 23.517 3.428  2.363  -1.890 H18 A1D8Q 46 
A1D8Q H19 H19 H 0 1 N N N N N N -27.749 4.125 22.004 2.003  3.152  -1.143 H19 A1D8Q 47 
# 
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 
A1D8Q C1  C2  DOUB Y N 1  
A1D8Q C2  C3  SING Y N 2  
A1D8Q C3  C4  DOUB Y N 3  
A1D8Q C4  C5  SING Y N 4  
A1D8Q C5  C6  DOUB Y N 5  
A1D8Q C6  C1  SING Y N 6  
A1D8Q C5  C7  SING N N 7  
A1D8Q C7  C8  SING N N 8  
A1D8Q C8  N9  SING N N 9  
A1D8Q N9  C6  SING N N 10 
A1D8Q C8  O10 DOUB N N 11 
A1D8Q C7  C11 DOUB N Z 12 
A1D8Q C2  O12 SING N N 13 
A1D8Q C11 C13 SING N N 14 
A1D8Q C13 C14 DOUB Y N 15 
A1D8Q C14 C15 SING Y N 16 
A1D8Q C15 C16 DOUB Y N 17 
A1D8Q C16 C17 SING Y N 18 
A1D8Q C17 C18 DOUB Y N 19 
A1D8Q C18 C13 SING Y N 20 
A1D8Q C16 O19 SING N N 21 
A1D8Q C15 O20 SING N N 22 
A1D8Q O19 C21 SING N N 23 
A1D8Q C21 F22 SING N N 24 
A1D8Q C21 F23 SING N N 25 
A1D8Q O20 C24 SING N N 26 
A1D8Q C24 C25 SING N N 27 
A1D8Q C25 C26 SING N N 28 
A1D8Q C26 C27 SING N N 29 
A1D8Q C27 C28 SING N N 30 
A1D8Q C28 C24 SING N N 31 
A1D8Q C4  H3  SING N N 32 
A1D8Q C3  H2  SING N N 33 
A1D8Q C1  H1  SING N N 34 
A1D8Q N9  H4  SING N N 35 
A1D8Q C11 H5  SING N N 36 
A1D8Q O12 H6  SING N N 37 
A1D8Q C14 H7  SING N N 38 
A1D8Q C17 H8  SING N N 39 
A1D8Q C18 H9  SING N N 40 
A1D8Q C21 H10 SING N N 41 
A1D8Q C24 H11 SING N N 42 
A1D8Q C25 H12 SING N N 43 
A1D8Q C25 H13 SING N N 44 
A1D8Q C26 H14 SING N N 45 
A1D8Q C26 H15 SING N N 46 
A1D8Q C27 H16 SING N N 47 
A1D8Q C27 H17 SING N N 48 
A1D8Q C28 H18 SING N N 49 
A1D8Q C28 H19 SING N N 50 
# 
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 
A1D8Q InChI            InChI                1.06  "InChI=1S/C21H19F2NO4/c22-21(23)28-18-8-5-12(10-19(18)27-14-3-1-2-4-14)9-16-15-7-6-13(25)11-17(15)24-20(16)26/h5-11,14,21,25H,1-4H2,(H,24,26)/b16-9-" 
A1D8Q InChIKey         InChI                1.06  YQSVXQQLXMURHB-SXGWCWSVSA-N                                                                                                                           
A1D8Q SMILES_CANONICAL CACTVS               3.385 "Oc1ccc\2c(NC(=O)C\2=C\c3ccc(OC(F)F)c(OC4CCCC4)c3)c1"                                                                                                 
A1D8Q SMILES           CACTVS               3.385 "Oc1ccc2c(NC(=O)C2=Cc3ccc(OC(F)F)c(OC4CCCC4)c3)c1"                                                                                                    
A1D8Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1/C=C\2/c3ccc(cc3NC2=O)O)OC4CCCC4)OC(F)F"                                                                                                   
A1D8Q SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=C2c3ccc(cc3NC2=O)O)OC4CCCC4)OC(F)F"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1D8Q 
_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        "(3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1~{H}-indol-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D8Q "Create component" 2024-06-05 PDBC 
A1D8Q "Initial release"  2025-02-12 RCSB 
# 
