data_A1EC3
# 
_chem_comp.id                                    A1EC3 
_chem_comp.name                                  "5-[[(4-carboxy-5-methyl-furan-2-yl)methyl-[[(3~{R})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl]amino]methyl]-2-methyl-furan-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 N O9" 
_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                        497.494 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EC3 
_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        9JT5 
_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 
A1EC3 N1  N1  N 0 1 N N N N N N -30.284 -4.081 -11.662 -0.824 0.566  -2.100 N1  A1EC3 1  
A1EC3 C4  C1  C 0 1 Y N N N N N -32.703 -7.389 -5.741  6.284  -0.616 -0.139 C4  A1EC3 2  
A1EC3 C5  C2  C 0 1 Y N N N N N -33.591 -6.806 -6.648  5.392  -1.013 -1.113 C5  A1EC3 3  
A1EC3 C6  C3  C 0 1 Y N N N N N -30.844 -6.309 -6.806  4.670  0.952  0.692  C6  A1EC3 4  
A1EC3 C7  C4  C 0 1 Y N N N N N -31.726 -5.737 -7.699  3.776  0.560  -0.291 C7  A1EC3 5  
A1EC3 C8  C5  C 0 1 Y N N N N N -33.101 -5.966 -7.652  4.132  -0.427 -1.192 C8  A1EC3 6  
A1EC3 C10 C6  C 0 1 N N R N N N -32.171 -4.298 -9.787  1.462  0.371  -1.176 C10 A1EC3 7  
A1EC3 C13 C7  C 0 1 Y N N N N N -28.212 -4.706 -10.334 -1.284 -1.629 -1.173 C13 A1EC3 8  
A1EC3 C15 C8  C 0 1 Y N N N N N -26.509 -3.557 -9.464  -2.562 -2.694 0.336  C15 A1EC3 9  
A1EC3 C17 C9  C 0 1 Y N N N N N -26.507 -4.883 -9.045  -1.261 -2.711 0.749  C17 A1EC3 10 
A1EC3 C20 C10 C 0 1 Y N N N N N -30.598 -4.093 -14.039 -2.921 1.492  -1.306 C20 A1EC3 11 
A1EC3 C21 C11 C 0 1 Y N N N N N -30.753 -5.475 -14.139 -2.938 2.521  -0.445 C21 A1EC3 12 
A1EC3 C22 C12 C 0 1 Y N N N N N -31.453 -5.670 -15.365 -3.996 2.217  0.529  C22 A1EC3 13 
A1EC3 C24 C13 C 0 1 Y N N N N N -31.649 -4.389 -15.877 -4.515 1.014  0.144  C24 A1EC3 14 
A1EC3 C26 C14 C 0 1 N N N N N N -31.181 -4.841 -8.734  2.425  1.228  -0.350 C26 A1EC3 15 
A1EC3 C1  C15 C 0 1 N N N N N N -28.140 -7.744 -5.756  8.910  0.671  2.906  C1  A1EC3 16 
A1EC3 C11 C16 C 0 1 N N N N N N -31.560 -3.704 -11.089 0.217  1.162  -1.485 C11 A1EC3 17 
A1EC3 C12 C17 C 0 1 N N N N N N -29.442 -5.137 -11.125 -0.786 -0.872 -2.377 C12 A1EC3 18 
A1EC3 C14 C18 C 0 1 Y N N N N N -27.646 -3.437 -10.320 -2.561 -1.971 -0.944 C14 A1EC3 19 
A1EC3 C16 C19 C 0 1 N N N N N N -25.540 -2.433 -9.134  -3.723 -3.279 1.028  C16 A1EC3 20 
A1EC3 C18 C20 C 0 1 N N N N N N -25.499 -5.527 -8.117  -0.746 -3.343 2.017  C18 A1EC3 21 
A1EC3 C19 C21 C 0 1 N N N N N N -29.905 -3.392 -12.877 -1.995 1.356  -2.487 C19 A1EC3 22 
A1EC3 C2  C22 C 0 1 N N N N N N -29.174 -7.065 -4.860  8.070  0.108  1.758  C2  A1EC3 23 
A1EC3 C23 C23 C 0 1 N N N N N N -31.868 -7.016 -15.960 -4.410 3.037  1.679  C23 A1EC3 24 
A1EC3 C25 C24 C 0 1 N N N N N N -32.364 -4.044 -17.172 -5.633 0.275  0.832  C25 A1EC3 25 
A1EC3 C3  C25 C 0 1 Y N N N N N -31.323 -7.139 -5.813  5.923  0.367  0.771  C3  A1EC3 26 
A1EC3 C9  C26 C 0 1 N N N N N N -33.430 -5.123 -9.872  2.164  -0.021 -2.482 C9  A1EC3 27 
A1EC3 O1  O1  O 0 1 N N N N N N -30.409 -7.718 -4.922  6.796  0.755  1.738  O1  A1EC3 28 
A1EC3 O2  O2  O 0 1 N N N N N N -33.984 -5.334 -8.617  3.280  -0.853 -2.162 O2  A1EC3 29 
A1EC3 O3  O3  O 0 1 N N N N N N -26.003 -1.281 -9.115  -3.572 -3.854 2.088  O3  A1EC3 30 
A1EC3 O4  O4  O 0 1 N N N N N N -24.315 -2.656 -8.949  -4.952 -3.177 0.486  O4  A1EC3 31 
A1EC3 O5  O5  O 0 1 Y N N N N N -27.522 -5.494 -9.570  -0.521 -2.073 -0.163 O5  A1EC3 32 
A1EC3 O6  O6  O 0 1 N N N N N N -32.195 -7.108 -17.167 -5.307 2.656  2.406  O6  A1EC3 33 
A1EC3 O7  O7  O 0 1 N N N N N N -31.849 -8.038 -15.235 -3.794 4.210  1.927  O7  A1EC3 34 
A1EC3 O8  O8  O 0 1 Y N N N N N -31.138 -3.514 -15.060 -3.858 0.601  -0.944 O8  A1EC3 35 
A1EC3 O9  O9  O 0 1 N N N N N N -32.169 -2.856 -11.615 0.151  2.333  -1.179 O9  A1EC3 36 
A1EC3 H1  H1  H 0 1 N N N N N N -33.084 -8.043 -4.971  7.261  -1.073 -0.082 H1  A1EC3 37 
A1EC3 H2  H2  H 0 1 N N N N N N -34.650 -7.003 -6.574  5.672  -1.782 -1.818 H2  A1EC3 38 
A1EC3 H3  H3  H 0 1 N N N N N N -29.786 -6.109 -6.883  4.388  1.718  1.400  H3  A1EC3 39 
A1EC3 H4  H4  H 0 1 N N N N N N -32.537 -3.388 -9.289  1.198  -0.527 -0.617 H4  A1EC3 40 
A1EC3 H5  H5  H 0 1 N N N N N N -30.417 -6.229 -13.443 -2.302 3.395  -0.463 H5  A1EC3 41 
A1EC3 H6  H6  H 0 1 N N N N N N -30.396 -5.394 -9.271  2.033  1.343  0.660  H6  A1EC3 42 
A1EC3 H7  H7  H 0 1 N N N N N N -30.735 -3.976 -8.222  2.526  2.209  -0.813 H7  A1EC3 43 
A1EC3 H8  H8  H 0 1 N N N N N N -27.183 -7.207 -5.684  9.882  0.178  2.922  H8  A1EC3 44 
A1EC3 H9  H9  H 0 1 N N N N N N -28.001 -8.786 -5.431  9.049  1.743  2.763  H9  A1EC3 45 
A1EC3 H10 H10 H 0 1 N N N N N N -28.492 -7.729 -6.798  8.398  0.494  3.852  H10 A1EC3 46 
A1EC3 H11 H11 H 0 1 N N N N N N -30.065 -5.753 -10.460 -1.421 -1.094 -3.235 H11 A1EC3 47 
A1EC3 H12 H12 H 0 1 N N N N N N -29.095 -5.748 -11.972 0.239  -1.173 -2.597 H12 A1EC3 48 
A1EC3 H13 H13 H 0 1 N N N N N N -27.990 -2.556 -10.841 -3.414 -1.758 -1.571 H13 A1EC3 49 
A1EC3 H14 H14 H 0 1 N N N N N N -25.764 -6.583 -7.963  -0.475 -4.380 1.822  H14 A1EC3 50 
A1EC3 H15 H15 H 0 1 N N N N N N -24.496 -5.463 -8.564  0.131  -2.797 2.364  H15 A1EC3 51 
A1EC3 H16 H16 H 0 1 N N N N N N -25.504 -5.003 -7.150  -1.522 -3.307 2.781  H16 A1EC3 52 
A1EC3 H17 H17 H 0 1 N N N N N N -28.814 -3.437 -13.009 -1.675 2.345  -2.814 H17 A1EC3 53 
A1EC3 H18 H18 H 0 1 N N N N N N -30.226 -2.341 -12.828 -2.518 0.856  -3.302 H18 A1EC3 54 
A1EC3 H19 H19 H 0 1 N N N N N N -28.813 -7.080 -3.821  8.583  0.285  0.812  H19 A1EC3 55 
A1EC3 H20 H20 H 0 1 N N N N N N -29.303 -6.023 -5.188  7.932  -0.964 1.901  H20 A1EC3 56 
A1EC3 H21 H21 H 0 1 N N N N N N -32.379 -2.952 -17.304 -6.588 0.582  0.405  H21 A1EC3 57 
A1EC3 H22 H22 H 0 1 N N N N N N -31.835 -4.508 -18.018 -5.501 -0.798 0.691  H22 A1EC3 58 
A1EC3 H23 H23 H 0 1 N N N N N N -33.396 -4.422 -17.133 -5.620 0.506  1.897  H23 A1EC3 59 
A1EC3 H24 H24 H 0 1 N N N N N N -34.161 -4.595 -10.502 1.471  -0.566 -3.122 H24 A1EC3 60 
A1EC3 H25 H25 H 0 1 N N N N N N -33.190 -6.096 -10.325 2.511  0.876  -2.996 H25 A1EC3 61 
A1EC3 H26 H26 H 0 1 N N N N N N -23.861 -1.834 -8.805  -5.683 -3.576 0.976  H26 A1EC3 62 
A1EC3 H27 H27 H 0 1 N N N N N N -32.106 -8.795 -15.748 -4.101 4.713  2.694  H27 A1EC3 63 
# 
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 
A1EC3 C25 C24 SING N N 1  
A1EC3 O6  C23 DOUB N N 2  
A1EC3 C23 C22 SING N N 3  
A1EC3 C23 O7  SING N N 4  
A1EC3 C24 C22 DOUB Y N 5  
A1EC3 C24 O8  SING Y N 6  
A1EC3 C22 C21 SING Y N 7  
A1EC3 O8  C20 SING Y N 8  
A1EC3 C21 C20 DOUB Y N 9  
A1EC3 C20 C19 SING N N 10 
A1EC3 C19 N1  SING N N 11 
A1EC3 N1  C12 SING N N 12 
A1EC3 N1  C11 SING N N 13 
A1EC3 O9  C11 DOUB N N 14 
A1EC3 C12 C13 SING N N 15 
A1EC3 C11 C10 SING N N 16 
A1EC3 C13 C14 DOUB Y N 17 
A1EC3 C13 O5  SING Y N 18 
A1EC3 C14 C15 SING Y N 19 
A1EC3 C9  C10 SING N N 20 
A1EC3 C9  O2  SING N N 21 
A1EC3 C10 C26 SING N N 22 
A1EC3 O5  C17 SING Y N 23 
A1EC3 C15 C16 SING N N 24 
A1EC3 C15 C17 DOUB Y N 25 
A1EC3 C16 O3  DOUB N N 26 
A1EC3 C16 O4  SING N N 27 
A1EC3 C17 C18 SING N N 28 
A1EC3 C26 C7  SING N N 29 
A1EC3 O2  C8  SING N N 30 
A1EC3 C7  C8  DOUB Y N 31 
A1EC3 C7  C6  SING Y N 32 
A1EC3 C8  C5  SING Y N 33 
A1EC3 C6  C3  DOUB Y N 34 
A1EC3 C5  C4  DOUB Y N 35 
A1EC3 C3  C4  SING Y N 36 
A1EC3 C3  O1  SING N N 37 
A1EC3 C1  C2  SING N N 38 
A1EC3 O1  C2  SING N N 39 
A1EC3 C4  H1  SING N N 40 
A1EC3 C5  H2  SING N N 41 
A1EC3 C6  H3  SING N N 42 
A1EC3 C10 H4  SING N N 43 
A1EC3 C21 H5  SING N N 44 
A1EC3 C26 H6  SING N N 45 
A1EC3 C26 H7  SING N N 46 
A1EC3 C1  H8  SING N N 47 
A1EC3 C1  H9  SING N N 48 
A1EC3 C1  H10 SING N N 49 
A1EC3 C12 H11 SING N N 50 
A1EC3 C12 H12 SING N N 51 
A1EC3 C14 H13 SING N N 52 
A1EC3 C18 H14 SING N N 53 
A1EC3 C18 H15 SING N N 54 
A1EC3 C18 H16 SING N N 55 
A1EC3 C19 H17 SING N N 56 
A1EC3 C19 H18 SING N N 57 
A1EC3 C2  H19 SING N N 58 
A1EC3 C2  H20 SING N N 59 
A1EC3 C25 H21 SING N N 60 
A1EC3 C25 H22 SING N N 61 
A1EC3 C25 H23 SING N N 62 
A1EC3 C9  H24 SING N N 63 
A1EC3 C9  H25 SING N N 64 
A1EC3 O4  H26 SING N N 65 
A1EC3 O7  H27 SING N N 66 
# 
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 
A1EC3 InChI            InChI                1.06  "InChI=1S/C26H27NO9/c1-4-33-18-5-6-23-16(8-18)7-17(13-34-23)24(28)27(11-19-9-21(25(29)30)14(2)35-19)12-20-10-22(26(31)32)15(3)36-20/h5-6,8-10,17H,4,7,11-13H2,1-3H3,(H,29,30)(H,31,32)/t17-/m1/s1" 
A1EC3 InChIKey         InChI                1.06  TYAIOCWIALECKT-QGZVFWFLSA-N                                                                                                                                                                        
A1EC3 SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc2OC[C@@H](Cc2c1)C(=O)N(Cc3oc(C)c(c3)C(O)=O)Cc4oc(C)c(c4)C(O)=O"                                                                                                                           
A1EC3 SMILES           CACTVS               3.385 "CCOc1ccc2OC[CH](Cc2c1)C(=O)N(Cc3oc(C)c(c3)C(O)=O)Cc4oc(C)c(c4)C(O)=O"                                                                                                                             
A1EC3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc2c(c1)C[C@H](CO2)C(=O)N(Cc3cc(c(o3)C)C(=O)O)Cc4cc(c(o4)C)C(=O)O"                                                                                                                          
A1EC3 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccc2c(c1)CC(CO2)C(=O)N(Cc3cc(c(o3)C)C(=O)O)Cc4cc(c(o4)C)C(=O)O"                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EC3 
_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        "5-[[(4-carboxy-5-methyl-furan-2-yl)methyl-[[(3~{R})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl]amino]methyl]-2-methyl-furan-3-carboxylic 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 
A1EC3 "Create component"   2024-10-04 PDBC 
A1EC3 "Modify coordinates" 2025-03-03 PDBC 
A1EC3 "Initial release"    2025-10-08 RCSB 
# 
