data_A1D8P
# 
_chem_comp.id                                    A1D8P 
_chem_comp.name                                  "(3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1-benzofuran-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 F2 O5" 
_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                        388.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8P 
_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        8ZQU 
_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 
A1D8P C5  C1  C 0 1 Y N N N N N -23.044 -1.067 -28.969 3.710  -0.438 -0.300 C5  A1D8P 1  
A1D8P C4  C2  C 0 1 Y N N N N N -23.975 -1.350 -29.963 4.451  0.384  0.556  C4  A1D8P 2  
A1D8P O3  O1  O 0 1 N N N N N N -25.122 -1.933 -29.439 3.617  1.205  1.236  O3  A1D8P 3  
A1D8P C2  C3  C 0 1 N N N N N N -24.958 -2.048 -28.081 2.331  1.006  0.906  C2  A1D8P 4  
A1D8P O1  O2  O 0 1 N N N N N N -25.813 -2.555 -27.402 1.372  1.602  1.361  O1  A1D8P 5  
A1D8P C6  C4  C 0 1 N N N N N N -23.629 -1.502 -27.716 2.289  -0.064 -0.105 C6  A1D8P 6  
A1D8P C7  C5  C 0 1 N N N N N N -22.961 -1.288 -26.570 1.192  -0.591 -0.723 C7  A1D8P 7  
A1D8P C8  C6  C 0 1 Y N N N N N -23.216 -1.721 -25.193 -0.120 0.039  -0.549 C8  A1D8P 8  
A1D8P C9  C7  C 0 1 Y N N N N N -22.335 -1.298 -24.200 -0.235 1.436  -0.551 C9  A1D8P 9  
A1D8P C10 C8  C 0 1 Y N N N N N -22.456 -1.737 -22.893 -1.469 2.024  -0.387 C10 A1D8P 10 
A1D8P C11 C9  C 0 1 Y N N N N N -23.474 -2.616 -22.556 -2.602 1.237  -0.219 C11 A1D8P 11 
A1D8P O12 O3  O 0 1 N N N N N N -23.633 -3.152 -21.297 -3.816 1.824  -0.058 O12 A1D8P 12 
A1D8P C13 C10 C 0 1 N N N N N N -22.892 -2.696 -20.240 -3.853 3.252  -0.072 C13 A1D8P 13 
A1D8P F14 F1  F 0 1 N N N N N N -21.587 -3.009 -20.396 -3.055 3.750  0.964  F14 A1D8P 14 
A1D8P F15 F2  F 0 1 N N N N N N -23.015 -1.361 -20.063 -3.370 3.719  -1.299 F15 A1D8P 15 
A1D8P C16 C11 C 0 1 Y N N N N N -24.377 -3.052 -23.546 -2.496 -0.154 -0.216 C16 A1D8P 16 
A1D8P O17 O4  O 0 1 N N N N N N -25.328 -3.960 -23.144 -3.608 -0.919 -0.051 O17 A1D8P 17 
A1D8P C18 C12 C 0 1 N N N N N N -26.527 -4.121 -23.956 -3.448 -2.333 -0.189 C18 A1D8P 18 
A1D8P C19 C13 C 0 1 N N N N N N -26.296 -5.097 -25.102 -3.147 -2.981 1.185  C19 A1D8P 19 
A1D8P C20 C14 C 0 1 N N N N N N -26.444 -6.459 -24.453 -3.604 -4.446 0.980  C20 A1D8P 20 
A1D8P C21 C15 C 0 1 N N N N N N -27.433 -6.287 -23.311 -4.873 -4.329 0.111  C21 A1D8P 21 
A1D8P C22 C16 C 0 1 N N N N N N -27.574 -4.791 -23.055 -4.774 -2.985 -0.632 C22 A1D8P 22 
A1D8P C23 C17 C 0 1 Y N N N N N -24.242 -2.602 -24.849 -1.264 -0.753 -0.384 C23 A1D8P 23 
A1D8P C24 C18 C 0 1 Y N N N N N -21.813 -0.535 -29.357 4.346  -1.370 -1.113 C24 A1D8P 24 
A1D8P C25 C19 C 0 1 Y N N N N N -21.546 -0.297 -30.696 5.720  -1.491 -1.072 C25 A1D8P 25 
A1D8P C26 C20 C 0 1 Y N N N N N -22.507 -0.587 -31.664 6.462  -0.682 -0.220 C26 A1D8P 26 
A1D8P O27 O5  O 0 1 N N N N N N -22.269 -0.355 -32.985 7.815  -0.803 -0.185 O27 A1D8P 27 
A1D8P C28 C21 C 0 1 Y N N N N N -23.740 -1.119 -31.298 5.834  0.254  0.586  C28 A1D8P 28 
A1D8P H1  H1  H 0 1 N N N N N N -22.072 -0.686 -26.685 1.290  -1.472 -1.340 H1  A1D8P 29 
A1D8P H2  H2  H 0 1 N N N N N N -21.540 -0.613 -24.456 0.643  2.050  -0.682 H2  A1D8P 30 
A1D8P H3  H3  H 0 1 N N N N N N -21.761 -1.397 -22.140 -1.557 3.101  -0.389 H3  A1D8P 31 
A1D8P H4  H4  H 0 1 N N N N N N -23.257 -3.196 -19.331 -4.880 3.591  0.066  H4  A1D8P 32 
A1D8P H5  H5  H 0 1 N N N N N N -26.899 -3.157 -24.332 -2.655 -2.559 -0.901 H5  A1D8P 33 
A1D8P H6  H6  H 0 1 N N N N N N -25.289 -4.972 -25.526 -2.081 -2.936 1.408  H6  A1D8P 34 
A1D8P H7  H7  H 0 1 N N N N N N -27.047 -4.957 -25.894 -3.728 -2.502 1.974  H7  A1D8P 35 
A1D8P H8  H8  H 0 1 N N N N N N -26.828 -7.188 -25.182 -2.835 -5.016 0.457  H8  A1D8P 36 
A1D8P H9  H9  H 0 1 N N N N N N -25.473 -6.804 -24.067 -3.839 -4.911 1.938  H9  A1D8P 37 
A1D8P H10 H10 H 0 1 N N N N N N -28.407 -6.715 -23.589 -4.913 -5.149 -0.605 H10 A1D8P 38 
A1D8P H11 H11 H 0 1 N N N N N N -27.056 -6.790 -22.408 -5.761 -4.342 0.743  H11 A1D8P 39 
A1D8P H12 H12 H 0 1 N N N N N N -27.375 -4.561 -21.998 -5.614 -2.345 -0.360 H12 A1D8P 40 
A1D8P H13 H13 H 0 1 N N N N N N -28.585 -4.449 -23.321 -4.766 -3.153 -1.709 H13 A1D8P 41 
A1D8P H14 H14 H 0 1 N N N N N N -24.937 -2.936 -25.605 -1.182 -1.830 -0.387 H14 A1D8P 42 
A1D8P H15 H15 H 0 1 N N N N N N -21.066 -0.308 -28.611 3.767  -1.997 -1.775 H15 A1D8P 43 
A1D8P H16 H16 H 0 1 N N N N N N -20.592 0.114  -30.990 6.218  -2.213 -1.702 H16 A1D8P 44 
A1D8P H17 H17 H 0 1 N N N N N N -21.397 0.006  -33.091 8.137  -1.439 0.469  H17 A1D8P 45 
A1D8P H18 H18 H 0 1 N N N N N N -24.491 -1.344 -32.041 6.420  0.877  1.245  H18 A1D8P 46 
# 
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 
A1D8P O27 C26 SING N N 1  
A1D8P C26 C28 DOUB Y N 2  
A1D8P C26 C25 SING Y N 3  
A1D8P C28 C4  SING Y N 4  
A1D8P C25 C24 DOUB Y N 5  
A1D8P C4  O3  SING N N 6  
A1D8P C4  C5  DOUB Y N 7  
A1D8P O3  C2  SING N N 8  
A1D8P C24 C5  SING Y N 9  
A1D8P C5  C6  SING N N 10 
A1D8P C2  C6  SING N N 11 
A1D8P C2  O1  DOUB N N 12 
A1D8P C6  C7  DOUB N Z 13 
A1D8P C7  C8  SING N N 14 
A1D8P C8  C23 DOUB Y N 15 
A1D8P C8  C9  SING Y N 16 
A1D8P C19 C20 SING N N 17 
A1D8P C19 C18 SING N N 18 
A1D8P C23 C16 SING Y N 19 
A1D8P C20 C21 SING N N 20 
A1D8P C9  C10 DOUB Y N 21 
A1D8P C18 O17 SING N N 22 
A1D8P C18 C22 SING N N 23 
A1D8P C16 O17 SING N N 24 
A1D8P C16 C11 DOUB Y N 25 
A1D8P C21 C22 SING N N 26 
A1D8P C10 C11 SING Y N 27 
A1D8P C11 O12 SING N N 28 
A1D8P O12 C13 SING N N 29 
A1D8P F14 C13 SING N N 30 
A1D8P C13 F15 SING N N 31 
A1D8P C7  H1  SING N N 32 
A1D8P C9  H2  SING N N 33 
A1D8P C10 H3  SING N N 34 
A1D8P C13 H4  SING N N 35 
A1D8P C18 H5  SING N N 36 
A1D8P C19 H6  SING N N 37 
A1D8P C19 H7  SING N N 38 
A1D8P C20 H8  SING N N 39 
A1D8P C20 H9  SING N N 40 
A1D8P C21 H10 SING N N 41 
A1D8P C21 H11 SING N N 42 
A1D8P C22 H12 SING N N 43 
A1D8P C22 H13 SING N N 44 
A1D8P C23 H14 SING N N 45 
A1D8P C24 H15 SING N N 46 
A1D8P C25 H16 SING N N 47 
A1D8P O27 H17 SING N N 48 
A1D8P C28 H18 SING N N 49 
# 
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 
A1D8P InChI            InChI                1.06  "InChI=1S/C21H18F2O5/c22-21(23)28-17-8-5-12(10-19(17)26-14-3-1-2-4-14)9-16-15-7-6-13(24)11-18(15)27-20(16)25/h5-11,14,21,24H,1-4H2/b16-9-" 
A1D8P InChIKey         InChI                1.06  MKDZECMATKTJOB-SXGWCWSVSA-N                                                                                                                
A1D8P SMILES_CANONICAL CACTVS               3.385 "Oc1ccc\2c(OC(=O)C\2=C\c3ccc(OC(F)F)c(OC4CCCC4)c3)c1"                                                                                      
A1D8P SMILES           CACTVS               3.385 "Oc1ccc2c(OC(=O)C2=Cc3ccc(OC(F)F)c(OC4CCCC4)c3)c1"                                                                                         
A1D8P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1/C=C\2/c3ccc(cc3OC2=O)O)OC4CCCC4)OC(F)F"                                                                                        
A1D8P SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=C2c3ccc(cc3OC2=O)O)OC4CCCC4)OC(F)F"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1D8P 
_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-benzofuran-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 
A1D8P "Create component" 2024-06-05 PDBC 
A1D8P "Initial release"  2025-02-12 RCSB 
# 
