data_A1EC4
# 
_chem_comp.id                                    A1EC4 
_chem_comp.name                                  "4-[[(7-fluoranyl-3,4-dihydro-2~{H}-chromen-3-yl)carbonyl-methyl-amino]methyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 F N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-04 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        341.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EC4 
_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        9JT6 
_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 
A1EC4 N1  N1  N 0 1 N N N N N N -27.021 19.477 5.159  0.539  1.589  -0.076 N1  A1EC4 1  
A1EC4 C4  C1  C 0 1 Y N N N N N -28.002 16.302 8.525  -3.835 0.467  0.122  C4  A1EC4 2  
A1EC4 C5  C2  C 0 1 Y N N N N N -27.750 14.940 8.709  -4.935 1.204  -0.320 C5  A1EC4 3  
A1EC4 C6  C3  C 0 1 Y N N N N N -27.963 14.367 9.972  -6.115 0.554  -0.611 C6  A1EC4 4  
A1EC4 C7  C4  C 0 1 Y N N N N N -28.422 15.161 11.039 -6.212 -0.824 -0.467 C7  A1EC4 5  
A1EC4 C8  C5  C 0 1 Y N N N N N -28.669 16.522 10.847 -5.126 -1.564 -0.029 C8  A1EC4 6  
A1EC4 C10 C6  C 0 1 N N N N N N -29.153 18.775 8.153  -1.568 -1.151 0.299  C10 A1EC4 7  
A1EC4 C13 C7  C 0 1 Y N N N N N -24.739 18.422 5.136  2.944  1.322  0.105  C13 A1EC4 8  
A1EC4 C15 C8  C 0 1 Y N N N N N -24.304 16.331 4.037  4.660  0.388  -1.280 C15 A1EC4 9  
A1EC4 C17 C9  C 0 1 N N N N N N -22.072 15.809 3.031  6.208  -1.349 -0.391 C17 A1EC4 10 
A1EC4 C1  C10 C 0 1 N N N N N N -28.281 18.911 5.687  -0.157 0.921  0.865  C1  A1EC4 11 
A1EC4 C11 C11 C 0 1 N N N N N N -27.045 20.175 3.872  0.046  1.639  -1.454 C11 A1EC4 12 
A1EC4 C12 C12 C 0 1 N N N N N N -25.724 19.359 5.903  1.786  2.270  0.281  C12 A1EC4 13 
A1EC4 C14 C13 C 0 1 Y N N N N N -25.174 17.162 4.710  3.600  1.254  -1.112 C14 A1EC4 14 
A1EC4 C16 C14 C 0 1 Y N N N N N -23.006 16.748 3.788  5.073  -0.420 -0.218 C16 A1EC4 15 
A1EC4 C18 C15 C 0 1 Y N N N N N -22.568 17.994 4.204  4.411  -0.341 1.009  C18 A1EC4 16 
A1EC4 C19 C16 C 0 1 Y N N N N N -23.450 18.833 4.888  3.351  0.529  1.163  C19 A1EC4 17 
A1EC4 C2  C17 C 0 1 N N N N N N -28.352 18.151 7.052  -1.452 0.330  0.534  C2  A1EC4 18 
A1EC4 C3  C18 C 0 1 N N N N N N -27.784 16.943 7.187  -2.554 1.116  0.438  C3  A1EC4 19 
A1EC4 C9  C19 C 0 1 Y N N N N N -28.458 17.089 9.598  -3.935 -0.928 0.268  C9  A1EC4 20 
A1EC4 F1  F1  F 0 1 N N N N N N -28.639 14.626 12.284 -7.374 -1.448 -0.757 F1  A1EC4 21 
A1EC4 O1  O1  O 0 1 N N N N N N -29.271 19.034 5.073  0.293  0.809  1.990  O1  A1EC4 22 
A1EC4 O2  O2  O 0 1 N N N N N N -28.708 18.482 9.410  -2.854 -1.624 0.700  O2  A1EC4 23 
A1EC4 O3  O3  O 0 1 N N N N N N -20.815 15.967 3.077  6.603  -2.127 0.635  O3  A1EC4 24 
A1EC4 O4  O4  O 0 1 N N N N N N -22.589 14.877 2.362  6.785  -1.412 -1.458 O4  A1EC4 25 
A1EC4 H1  H1  H 0 1 N N N N N N -27.395 14.335 7.888  -4.862 2.275  -0.431 H1  A1EC4 26 
A1EC4 H2  H2  H 0 1 N N N N N N -27.774 13.315 10.125 -6.970 1.119  -0.953 H2  A1EC4 27 
A1EC4 H3  H3  H 0 1 N N N N N N -29.022 17.130 11.666 -5.209 -2.635 0.081  H3  A1EC4 28 
A1EC4 H4  H4  H 0 1 N N N N N N -29.124 19.867 8.023  -1.423 -1.356 -0.762 H4  A1EC4 29 
A1EC4 H5  H5  H 0 1 N N N N N N -30.191 18.423 8.065  -0.799 -1.666 0.874  H5  A1EC4 30 
A1EC4 H6  H6  H 0 1 N N N N N N -24.633 15.358 3.705  5.170  0.336  -2.230 H6  A1EC4 31 
A1EC4 H7  H7  H 0 1 N N N N N N -26.033 20.531 3.628  -0.548 2.543  -1.595 H7  A1EC4 32 
A1EC4 H8  H8  H 0 1 N N N N N N -27.390 19.485 3.087  0.891  1.648  -2.143 H8  A1EC4 33 
A1EC4 H9  H9  H 0 1 N N N N N N -27.731 21.033 3.933  -0.574 0.764  -1.651 H9  A1EC4 34 
A1EC4 H10 H10 H 0 1 N N N N N N -25.916 18.942 6.903  1.924  3.137  -0.366 H10 A1EC4 35 
A1EC4 H11 H11 H 0 1 N N N N N N -25.271 20.357 6.003  1.738  2.596  1.320  H11 A1EC4 36 
A1EC4 H12 H12 H 0 1 N N N N N N -26.186 16.842 4.908  3.280  1.880  -1.932 H12 A1EC4 37 
A1EC4 H13 H13 H 0 1 N N N N N N -21.556 18.313 4.002  4.727  -0.960 1.835  H13 A1EC4 38 
A1EC4 H14 H14 H 0 1 N N N N N N -23.120 19.805 5.223  2.839  0.590  2.111  H14 A1EC4 39 
A1EC4 H16 H16 H 0 1 N N N N N N -27.217 16.472 6.398  -2.493 2.184  0.588  H16 A1EC4 40 
A1EC4 H18 H18 H 0 1 N N N N N N -20.392 15.298 2.551  7.351  -2.719 0.474  H18 A1EC4 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 
A1EC4 O4  C17 DOUB N N 1  
A1EC4 C17 O3  SING N N 2  
A1EC4 C17 C16 SING N N 3  
A1EC4 C16 C15 DOUB Y N 4  
A1EC4 C16 C18 SING Y N 5  
A1EC4 C11 N1  SING N N 6  
A1EC4 C15 C14 SING Y N 7  
A1EC4 C18 C19 DOUB Y N 8  
A1EC4 C14 C13 DOUB Y N 9  
A1EC4 C19 C13 SING Y N 10 
A1EC4 O1  C1  DOUB N N 11 
A1EC4 C13 C12 SING N N 12 
A1EC4 N1  C1  SING N N 13 
A1EC4 N1  C12 SING N N 14 
A1EC4 C1  C2  SING N N 15 
A1EC4 C2  C3  DOUB N N 16 
A1EC4 C2  C10 SING N N 17 
A1EC4 C3  C4  SING N N 18 
A1EC4 C10 O2  SING N N 19 
A1EC4 C4  C5  SING Y N 20 
A1EC4 C4  C9  DOUB Y N 21 
A1EC4 C5  C6  DOUB Y N 22 
A1EC4 O2  C9  SING N N 23 
A1EC4 C9  C8  SING Y N 24 
A1EC4 C6  C7  SING Y N 25 
A1EC4 C8  C7  DOUB Y N 26 
A1EC4 C7  F1  SING N N 27 
A1EC4 C5  H1  SING N N 28 
A1EC4 C6  H2  SING N N 29 
A1EC4 C8  H3  SING N N 30 
A1EC4 C10 H4  SING N N 31 
A1EC4 C10 H5  SING N N 32 
A1EC4 C15 H6  SING N N 33 
A1EC4 C11 H7  SING N N 34 
A1EC4 C11 H8  SING N N 35 
A1EC4 C11 H9  SING N N 36 
A1EC4 C12 H10 SING N N 37 
A1EC4 C12 H11 SING N N 38 
A1EC4 C14 H12 SING N N 39 
A1EC4 C18 H13 SING N N 40 
A1EC4 C19 H14 SING N N 41 
A1EC4 C3  H16 SING N N 42 
A1EC4 O3  H18 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 
A1EC4 InChI            InChI                1.06  "InChI=1S/C19H16FNO4/c1-21(10-12-2-4-13(5-3-12)19(23)24)18(22)15-8-14-6-7-16(20)9-17(14)25-11-15/h2-9H,10-11H2,1H3,(H,23,24)" 
A1EC4 InChIKey         InChI                1.06  OQIUBBLCWUHZFT-UHFFFAOYSA-N                                                                                                   
A1EC4 SMILES_CANONICAL CACTVS               3.385 "CN(Cc1ccc(cc1)C(O)=O)C(=O)C2=Cc3ccc(F)cc3OC2"                                                                                
A1EC4 SMILES           CACTVS               3.385 "CN(Cc1ccc(cc1)C(O)=O)C(=O)C2=Cc3ccc(F)cc3OC2"                                                                                
A1EC4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccc(cc1)C(=O)O)C(=O)C2=Cc3ccc(cc3OC2)F"                                                                                
A1EC4 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccc(cc1)C(=O)O)C(=O)C2=Cc3ccc(cc3OC2)F"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EC4 
_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-[[(7-fluoranyl-2~{H}-chromen-3-yl)carbonyl-methyl-amino]methyl]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 
A1EC4 "Create component" 2024-10-04 PDBC 
A1EC4 "Initial release"  2025-10-08 RCSB 
# 
