data_A1EC0
# 
_chem_comp.id                                    A1EC0 
_chem_comp.name                                  "5-[[(6-ethoxy-2~{H}-chromen-3-yl)carbonylamino]methyl]-2-methyl-furan-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N O6" 
_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                        357.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EC0 
_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        9JT4 
_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 
A1EC0 N1  N1  N 0 1 N N N N N N -27.448 -7.119 -7.819  -1.422 0.998  -0.072 N1  A1EC0 1  
A1EC0 C4  C1  C 0 1 Y N N N N N -34.779 -6.201 -7.426  5.515  -1.423 -0.381 C4  A1EC0 2  
A1EC0 C5  C2  C 0 1 Y N N N N N -33.794 -6.764 -6.609  4.252  -1.823 -0.774 C5  A1EC0 3  
A1EC0 C6  C3  C 0 1 Y N N N N N -33.233 -5.964 -9.259  4.663  0.726  0.282  C6  A1EC0 4  
A1EC0 C7  C4  C 0 1 Y N N N N N -32.247 -6.501 -8.454  3.388  0.332  -0.123 C7  A1EC0 5  
A1EC0 C8  C5  C 0 1 Y N N N N N -32.502 -6.909 -7.133  3.183  -0.954 -0.650 C8  A1EC0 6  
A1EC0 C10 C6  C 0 1 N N N N N N -29.951 -6.821 -8.120  0.992  0.689  -0.089 C10 A1EC0 7  
A1EC0 C13 C7  C 0 1 Y N N N N N -25.554 -5.902 -8.833  -3.849 1.006  -0.103 C13 A1EC0 8  
A1EC0 C15 C8  C 0 1 Y N N N N N -25.181 -3.760 -9.233  -5.638 -0.283 0.326  C15 A1EC0 9  
A1EC0 C17 C9  C 0 1 Y N N N N N -23.996 -4.530 -9.549  -5.550 -0.060 -1.018 C17 A1EC0 10 
A1EC0 C1  C10 C 0 1 N N N N N N -37.333 -5.623 -10.993 9.338  -0.137 0.861  C1  A1EC0 11 
A1EC0 C11 C11 C 0 1 N N N N N N -28.537 -6.942 -8.736  -0.192 1.542  0.004  C11 A1EC0 12 
A1EC0 C12 C12 C 0 1 N N N N N N -26.152 -7.248 -8.452  -2.608 1.853  0.015  C12 A1EC0 13 
A1EC0 C14 C13 C 0 1 Y N N N N N -26.157 -4.659 -8.753  -4.503 0.438  0.922  C14 A1EC0 14 
A1EC0 C16 C14 C 0 1 N N N N N N -25.297 -2.258 -9.342  -6.662 -1.071 1.033  C16 A1EC0 15 
A1EC0 C18 C15 C 0 1 N N N N N N -22.552 -4.147 -10.090 -6.496 -0.592 -2.063 C18 A1EC0 16 
A1EC0 C19 C16 C 0 1 N N N N N N -30.894 -6.672 -9.035  2.231  1.232  0.004  C19 A1EC0 17 
A1EC0 C2  C17 C 0 1 N N N N N N -36.565 -6.086 -9.749  8.018  -0.734 0.368  C2  A1EC0 18 
A1EC0 C3  C18 C 0 1 Y N N N N N -34.500 -5.801 -8.738  5.723  -0.153 0.145  C3  A1EC0 19 
A1EC0 C9  C19 C 0 1 N N N N N N -30.197 -6.887 -6.643  0.840  -0.797 -0.269 C9  A1EC0 20 
A1EC0 O1  O1  O 0 1 N N N N N N -35.462 -5.237 -9.574  6.970  0.222  0.537  O1  A1EC0 21 
A1EC0 O2  O2  O 0 1 N N N N N N -31.427 -7.469 -6.344  1.932  -1.319 -1.028 O2  A1EC0 22 
A1EC0 O3  O3  O 0 1 N N N N N N -24.221 -1.694 -9.294  -6.615 -1.188 2.375  O3  A1EC0 23 
A1EC0 O4  O4  O 0 1 N N N N N N -26.324 -1.579 -9.406  -7.549 -1.616 0.406  O4  A1EC0 24 
A1EC0 O5  O5  O 0 1 Y N N N N N -24.323 -5.778 -9.279  -4.478 0.704  -1.249 O5  A1EC0 25 
A1EC0 O6  O6  O 0 1 N N N N N N -28.378 -6.890 -9.924  -0.066 2.744  0.150  O6  A1EC0 26 
A1EC0 H1  H1  H 0 1 N N N N N N -27.573 -7.151 -6.827  -1.523 0.040  -0.188 H1  A1EC0 27 
A1EC0 H2  H2  H 0 1 N N N N N N -35.778 -6.072 -7.036  6.347  -2.104 -0.480 H2  A1EC0 28 
A1EC0 H3  H3  H 0 1 N N N N N N -34.022 -7.079 -5.601  4.100  -2.813 -1.177 H3  A1EC0 29 
A1EC0 H4  H4  H 0 1 N N N N N N -33.016 -5.677 -10.277 4.824  1.713  0.690  H4  A1EC0 30 
A1EC0 H6  H6  H 0 1 N N N N N N -38.204 -6.276 -11.151 9.568  0.760  0.286  H6  A1EC0 31 
A1EC0 H7  H7  H 0 1 N N N N N N -37.672 -4.587 -10.850 9.248  0.121  1.916  H7  A1EC0 32 
A1EC0 H8  H8  H 0 1 N N N N N N -36.673 -5.674 -11.871 10.137 -0.866 0.732  H8  A1EC0 33 
A1EC0 H9  H9  H 0 1 N N N N N N -26.263 -7.855 -9.362  -2.612 2.372  0.974  H9  A1EC0 34 
A1EC0 H10 H10 H 0 1 N N N N N N -25.468 -7.754 -7.755  -2.589 2.584  -0.793 H10 A1EC0 35 
A1EC0 H11 H11 H 0 1 N N N N N N -27.152 -4.429 -8.402  -4.249 0.499  1.969  H11 A1EC0 36 
A1EC0 H12 H12 H 0 1 N N N N N N -21.941 -5.057 -10.183 -6.174 -0.257 -3.049 H12 A1EC0 37 
A1EC0 H13 H13 H 0 1 N N N N N N -22.645 -3.666 -11.075 -6.498 -1.681 -2.032 H13 A1EC0 38 
A1EC0 H14 H14 H 0 1 N N N N N N -22.070 -3.452 -9.387  -7.502 -0.221 -1.865 H14 A1EC0 39 
A1EC0 H15 H15 H 0 1 N N N N N N -30.698 -6.675 -10.097 2.364  2.291  0.166  H15 A1EC0 40 
A1EC0 H17 H17 H 0 1 N N N N N N -37.219 -6.033 -8.866  8.108  -0.992 -0.688 H17 A1EC0 41 
A1EC0 H18 H18 H 0 1 N N N N N N -36.220 -7.121 -9.888  7.788  -1.631 0.943  H18 A1EC0 42 
A1EC0 H19 H19 H 0 1 N N N N N N -29.399 -7.483 -6.176  0.802  -1.276 0.709  H19 A1EC0 43 
A1EC0 H20 H20 H 0 1 N N N N N N -30.178 -5.866 -6.234  -0.087 -1.002 -0.804 H20 A1EC0 44 
A1EC0 H21 H21 H 0 1 N N N N N N -24.355 -0.754 -9.315  -7.308 -1.715 2.794  H21 A1EC0 45 
# 
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 
A1EC0 C1  C2  SING N N 1  
A1EC0 C18 C17 SING N N 2  
A1EC0 O6  C11 DOUB N N 3  
A1EC0 C2  O1  SING N N 4  
A1EC0 O1  C3  SING N N 5  
A1EC0 C17 O5  SING Y N 6  
A1EC0 C17 C15 DOUB Y N 7  
A1EC0 O4  C16 DOUB N N 8  
A1EC0 C16 O3  SING N N 9  
A1EC0 C16 C15 SING N N 10 
A1EC0 O5  C13 SING Y N 11 
A1EC0 C6  C3  DOUB Y N 12 
A1EC0 C6  C7  SING Y N 13 
A1EC0 C15 C14 SING Y N 14 
A1EC0 C19 C7  SING N N 15 
A1EC0 C19 C10 DOUB N N 16 
A1EC0 C13 C14 DOUB Y N 17 
A1EC0 C13 C12 SING N N 18 
A1EC0 C3  C4  SING Y N 19 
A1EC0 C11 C10 SING N N 20 
A1EC0 C11 N1  SING N N 21 
A1EC0 C7  C8  DOUB Y N 22 
A1EC0 C12 N1  SING N N 23 
A1EC0 C10 C9  SING N N 24 
A1EC0 C4  C5  DOUB Y N 25 
A1EC0 C8  C5  SING Y N 26 
A1EC0 C8  O2  SING N N 27 
A1EC0 C9  O2  SING N N 28 
A1EC0 N1  H1  SING N N 29 
A1EC0 C4  H2  SING N N 30 
A1EC0 C5  H3  SING N N 31 
A1EC0 C6  H4  SING N N 32 
A1EC0 C1  H6  SING N N 33 
A1EC0 C1  H7  SING N N 34 
A1EC0 C1  H8  SING N N 35 
A1EC0 C12 H9  SING N N 36 
A1EC0 C12 H10 SING N N 37 
A1EC0 C14 H11 SING N N 38 
A1EC0 C18 H12 SING N N 39 
A1EC0 C18 H13 SING N N 40 
A1EC0 C18 H14 SING N N 41 
A1EC0 C19 H15 SING N N 42 
A1EC0 C2  H17 SING N N 43 
A1EC0 C2  H18 SING N N 44 
A1EC0 C9  H19 SING N N 45 
A1EC0 C9  H20 SING N N 46 
A1EC0 O3  H21 SING N N 47 
# 
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 
A1EC0 InChI            InChI                1.06  "InChI=1S/C19H19NO6/c1-3-24-14-4-5-17-12(7-14)6-13(10-25-17)18(21)20-9-15-8-16(19(22)23)11(2)26-15/h4-8H,3,9-10H2,1-2H3,(H,20,21)(H,22,23)" 
A1EC0 InChIKey         InChI                1.06  MMBIMPICMSSTDW-UHFFFAOYSA-N                                                                                                                 
A1EC0 SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc2OCC(=Cc2c1)C(=O)NCc3oc(C)c(c3)C(O)=O"                                                                                             
A1EC0 SMILES           CACTVS               3.385 "CCOc1ccc2OCC(=Cc2c1)C(=O)NCc3oc(C)c(c3)C(O)=O"                                                                                             
A1EC0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc2c(c1)C=C(CO2)C(=O)NCc3cc(c(o3)C)C(=O)O"                                                                                           
A1EC0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccc2c(c1)C=C(CO2)C(=O)NCc3cc(c(o3)C)C(=O)O"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EC0 
_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-[[(6-ethoxy-2~{H}-chromen-3-yl)carbonylamino]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 
A1EC0 "Create component" 2024-10-04 PDBC 
A1EC0 "Initial release"  2025-10-08 RCSB 
# 
