data_A1EKX
# 
_chem_comp.id                                    A1EKX 
_chem_comp.name                                  "methyl 4-[[2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropen-1-ylmethoxy)phenyl]-6-oxidanyl-1-benzofuran-7-yl]oxy]-1~{H}-pyrrole-2-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H19 F2 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-27 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        483.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EKX 
_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        9LO7 
_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 
A1EKX O33 O1  O 0 1 N N N N N N -27.697 -5.034 -32.474 -5.711 3.352  -0.344 O33 A1EKX 1  
A1EKX C30 C1  C 0 1 N N N N N N -26.560 -5.387 -32.511 -5.456 2.662  0.625  C30 A1EKX 2  
A1EKX O31 O2  O 0 1 N N N N N N -25.819 -5.209 -33.704 -5.825 3.067  1.857  O31 A1EKX 3  
A1EKX C32 C2  C 0 1 N N N N N N -26.402 -4.331 -34.648 -6.523 4.337  1.952  C32 A1EKX 4  
A1EKX C29 C3  C 0 1 Y N N N N N -25.945 -6.004 -31.366 -4.754 1.388  0.453  C29 A1EKX 5  
A1EKX C28 C4  C 0 1 Y N N N N N -24.882 -5.065 -30.676 -4.324 0.849  -0.743 C28 A1EKX 6  
A1EKX N34 N1  N 0 1 Y N N N N N -26.990 -6.314 -30.270 -4.398 0.515  1.455  N34 A1EKX 7  
A1EKX C35 C5  C 0 1 Y N N N N N -26.473 -5.825 -29.153 -3.763 -0.550 0.899  C35 A1EKX 8  
A1EKX C27 C6  C 0 1 Y N N N N N -25.413 -4.652 -29.552 -3.704 -0.371 -0.446 C27 A1EKX 9  
A1EKX O26 O3  O 0 1 N N N N N N -26.110 -3.367 -29.712 -3.141 -1.225 -1.346 O26 A1EKX 10 
A1EKX C25 C7  C 0 1 Y N N N N N -25.190 -2.258 -29.800 -2.582 -2.371 -0.874 C25 A1EKX 11 
A1EKX C2  C8  C 0 1 Y N N N N N -24.946 -1.574 -31.010 -3.348 -3.523 -0.756 C2  A1EKX 12 
A1EKX O1  O4  O 0 1 N N N N N N -25.604 -1.946 -32.203 -4.660 -3.500 -1.113 O1  A1EKX 13 
A1EKX C6  C9  C 0 1 Y N N N N N -24.497 -1.831 -28.622 -1.237 -2.396 -0.513 C6  A1EKX 14 
A1EKX O7  O5  O 0 1 Y N N N N N -24.564 -2.324 -27.374 -0.261 -1.465 -0.520 O7  A1EKX 15 
A1EKX C8  C10 C 0 1 Y N N N N N -23.752 -1.687 -26.560 0.899  -1.982 -0.068 C8  A1EKX 16 
A1EKX C24 C11 C 0 1 Y N N N N N -23.086 -0.656 -27.262 0.725  -3.286 0.255  C24 A1EKX 17 
A1EKX C5  C12 C 0 1 Y N N N N N -23.582 -0.770 -28.651 -0.679 -3.592 -0.028 C5  A1EKX 18 
A1EKX C4  C13 C 0 1 Y N N N N N -23.342 -0.088 -29.874 -1.467 -4.739 0.089  C4  A1EKX 19 
A1EKX C3  C14 C 0 1 Y N N N N N -24.025 -0.498 -31.044 -2.784 -4.700 -0.275 C3  A1EKX 20 
A1EKX C9  C15 C 0 1 Y N N N N N -23.669 -2.031 -25.061 2.170  -1.238 0.055  C9  A1EKX 21 
A1EKX C23 C16 C 0 1 Y N N N N N -22.838 -1.366 -24.151 3.312  -1.880 0.536  C23 A1EKX 22 
A1EKX C22 C17 C 0 1 Y N N N N N -22.859 -1.736 -22.789 4.498  -1.183 0.650  C22 A1EKX 23 
A1EKX C17 C18 C 0 1 Y N N N N N -23.717 -2.753 -22.347 4.558  0.154  0.288  C17 A1EKX 24 
A1EKX O18 O6  O 0 1 N N N N N N -23.798 -3.159 -20.990 5.729  0.835  0.403  O18 A1EKX 25 
A1EKX F21 F1  F 0 1 N N N N N N -22.799 -1.537 -19.792 6.570  -0.365 2.187  F21 A1EKX 26 
A1EKX F20 F2  F 0 1 N N N N N N -21.535 -3.132 -20.727 7.129  -0.968 0.055  F20 A1EKX 27 
A1EKX C19 C19 C 0 1 N N N N N N -22.735 -2.853 -20.135 6.855  0.111  0.902  C19 A1EKX 28 
A1EKX C11 C20 C 0 1 Y N N N N N -24.560 -3.394 -23.270 3.421  0.800  -0.193 C11 A1EKX 29 
A1EKX C10 C21 C 0 1 Y N N N N N -24.538 -3.027 -24.615 2.232  0.107  -0.315 C10 A1EKX 30 
A1EKX O12 O7  O 0 1 N N N N N N -25.445 -4.428 -22.870 3.484  2.112  -0.547 O12 A1EKX 31 
A1EKX C13 C22 C 0 1 N N N N N N -25.843 -5.227 -23.965 2.280  2.711  -1.032 C13 A1EKX 32 
A1EKX C14 C23 C 0 1 N N N N N N -27.218 -5.813 -23.619 2.540  4.156  -1.371 C14 A1EKX 33 
A1EKX C16 C24 C 0 1 N N N N N N -28.161 -6.830 -23.722 1.996  5.464  -1.884 C16 A1EKX 34 
A1EKX C15 C25 C 0 1 N N N N N N -28.433 -5.694 -22.960 3.395  5.148  -1.421 C15 A1EKX 35 
A1EKX H2  H1  H 0 1 N N N N N N -25.753 -4.261 -35.534 -5.887 5.131  1.561  H2  A1EKX 36 
A1EKX H1  H2  H 0 1 N N N N N N -27.389 -4.716 -34.946 -7.444 4.290  1.371  H1  A1EKX 37 
A1EKX H3  H3  H 0 1 N N N N N N -26.518 -3.334 -34.198 -6.762 4.544  2.995  H3  A1EKX 38 
A1EKX H4  H4  H 0 1 N N N N N N -23.904 -4.811 -31.057 -4.443 1.287  -1.724 H4  A1EKX 39 
A1EKX H5  H5  H 0 1 N N N N N N -27.867 -6.782 -30.380 -4.570 0.639  2.401  H5  A1EKX 40 
A1EKX H6  H6  H 0 1 N N N N N N -26.712 -6.148 -28.150 -3.368 -1.398 1.438  H6  A1EKX 41 
A1EKX H7  H7  H 0 1 N N N N N N -25.320 -1.381 -32.912 -4.819 -3.724 -2.040 H7  A1EKX 42 
A1EKX H8  H8  H 0 1 N N N N N N -22.374 0.056  -26.871 1.472  -3.963 0.642  H8  A1EKX 43 
A1EKX H9  H9  H 0 1 N N N N N N -22.645 0.736  -29.911 -1.035 -5.656 0.461  H9  A1EKX 44 
A1EKX H10 H10 H 0 1 N N N N N N -23.841 0.017  -31.976 -3.391 -5.589 -0.189 H10 A1EKX 45 
A1EKX H11 H11 H 0 1 N N N N N N -22.185 -0.575 -24.489 3.268  -2.921 0.819  H11 A1EKX 46 
A1EKX H12 H12 H 0 1 N N N N N N -22.212 -1.234 -22.085 5.381  -1.681 1.023  H12 A1EKX 47 
A1EKX H13 H13 H 0 1 N N N N N N -22.833 -3.464 -19.226 7.722  0.771  0.943  H13 A1EKX 48 
A1EKX H14 H14 H 0 1 N N N N N N -25.198 -3.517 -25.316 1.351  0.606  -0.692 H14 A1EKX 49 
A1EKX H15 H15 H 0 1 N N N N N N -25.913 -4.613 -24.875 1.946  2.182  -1.924 H15 A1EKX 50 
A1EKX H16 H16 H 0 1 N N N N N N -25.117 -6.038 -24.125 1.510  2.651  -0.264 H16 A1EKX 51 
A1EKX H18 H17 H 0 1 N N N N N N -28.691 -6.996 -24.672 1.811  5.566  -2.953 H18 A1EKX 52 
A1EKX H19 H18 H 0 1 N N N N N N -27.985 -7.796 -23.227 1.356  6.053  -1.226 H19 A1EKX 53 
A1EKX H20 H19 H 0 1 N N N N N N -29.101 -5.133 -22.323 4.402  5.497  -1.247 H20 A1EKX 54 
# 
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 
A1EKX O33 C30 DOUB N N 1  
A1EKX C30 O31 SING N N 2  
A1EKX C30 C29 SING N N 3  
A1EKX O31 C32 SING N N 4  
A1EKX C29 C28 DOUB Y N 5  
A1EKX C29 N34 SING Y N 6  
A1EKX C28 C27 SING Y N 7  
A1EKX N34 C35 SING Y N 8  
A1EKX C35 C27 DOUB Y N 9  
A1EKX C27 O26 SING N N 10 
A1EKX O26 C25 SING N N 11 
A1EKX C25 C2  DOUB Y N 12 
A1EKX C25 C6  SING Y N 13 
A1EKX C2  O1  SING N N 14 
A1EKX C2  C3  SING Y N 15 
A1EKX C6  O7  SING Y N 16 
A1EKX C6  C5  DOUB Y N 17 
A1EKX O7  C8  SING Y N 18 
A1EKX C8  C24 DOUB Y N 19 
A1EKX C8  C9  SING N N 20 
A1EKX C24 C5  SING Y N 21 
A1EKX C5  C4  SING Y N 22 
A1EKX C4  C3  DOUB Y N 23 
A1EKX C9  C23 DOUB Y N 24 
A1EKX C9  C10 SING Y N 25 
A1EKX C23 C22 SING Y N 26 
A1EKX C22 C17 DOUB Y N 27 
A1EKX C17 O18 SING N N 28 
A1EKX C17 C11 SING Y N 29 
A1EKX O18 C19 SING N N 30 
A1EKX F21 C19 SING N N 31 
A1EKX F20 C19 SING N N 32 
A1EKX C11 C10 DOUB Y N 33 
A1EKX C11 O12 SING N N 34 
A1EKX O12 C13 SING N N 35 
A1EKX C13 C14 SING N N 36 
A1EKX C14 C16 SING N N 37 
A1EKX C14 C15 DOUB N N 38 
A1EKX C16 C15 SING N N 39 
A1EKX C32 H2  SING N N 40 
A1EKX C32 H1  SING N N 41 
A1EKX C32 H3  SING N N 42 
A1EKX C28 H4  SING N N 43 
A1EKX N34 H5  SING N N 44 
A1EKX C35 H6  SING N N 45 
A1EKX O1  H7  SING N N 46 
A1EKX C24 H8  SING N N 47 
A1EKX C4  H9  SING N N 48 
A1EKX C3  H10 SING N N 49 
A1EKX C23 H11 SING N N 50 
A1EKX C22 H12 SING N N 51 
A1EKX C19 H13 SING N N 52 
A1EKX C10 H14 SING N N 53 
A1EKX C13 H15 SING N N 54 
A1EKX C13 H16 SING N N 55 
A1EKX C16 H18 SING N N 56 
A1EKX C16 H19 SING N N 57 
A1EKX C15 H20 SING N N 58 
# 
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 
A1EKX InChI            InChI                1.06  "InChI=1S/C25H19F2NO7/c1-31-24(30)17-10-16(11-28-17)33-23-18(29)6-4-15-9-20(34-22(15)23)14-5-7-19(35-25(26)27)21(8-14)32-12-13-2-3-13/h2,4-11,25,28-29H,3,12H2,1H3" 
A1EKX InChIKey         InChI                1.06  SVBYCXTUMBVJRN-UHFFFAOYSA-N                                                                                                                                         
A1EKX SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1[nH]cc(Oc2c(O)ccc3cc(oc23)c4ccc(OC(F)F)c(OCC5=CC5)c4)c1"                                                                                                  
A1EKX SMILES           CACTVS               3.385 "COC(=O)c1[nH]cc(Oc2c(O)ccc3cc(oc23)c4ccc(OC(F)F)c(OCC5=CC5)c4)c1"                                                                                                  
A1EKX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cc(c[nH]1)Oc2c(ccc3c2oc(c3)c4ccc(c(c4)OCC5=CC5)OC(F)F)O"                                                                                                  
A1EKX SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1cc(c[nH]1)Oc2c(ccc3c2oc(c3)c4ccc(c(c4)OCC5=CC5)OC(F)F)O"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EKX 
_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        "methyl 4-[[2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropen-1-ylmethoxy)phenyl]-6-oxidanyl-1-benzofuran-7-yl]oxy]-1~{H}-pyrrole-2-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EKX "Create component" 2025-01-27 PDBC 
A1EKX "Initial release"  2025-03-26 RCSB 
# 
