data_A1ECZ
# 
_chem_comp.id                                    A1ECZ 
_chem_comp.name                                  "5-[[[(3~{S})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 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                    2025-09-26 
_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                        373.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ECZ 
_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        9JRU 
_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 
A1ECZ C1  C1  C 0 1 N N N N N N 13.755 33.075 10.123 8.920  1.405  -0.658 C1  A1ECZ 1  
A1ECZ O2  O1  O 0 1 N N N N N N 17.712 27.505 7.917  1.925  -0.795 1.779  O2  A1ECZ 2  
A1ECZ O3  O2  O 0 1 N N N N N N 9.035  22.717 9.570  -5.018 3.211  -0.535 O3  A1ECZ 3  
A1ECZ C4  C2  C 0 1 Y N N N N N 17.437 31.129 8.693  5.399  0.141  1.299  C4  A1ECZ 4  
A1ECZ C6  C3  C 0 1 Y N N N N N 15.857 29.933 10.066 4.252  0.332  -0.800 C6  A1ECZ 5  
A1ECZ C7  C4  C 0 1 Y N N N N N 16.285 28.753 9.482  3.074  -0.079 -0.199 C7  A1ECZ 6  
A1ECZ C8  C5  C 0 1 Y N N N N N 17.287 28.743 8.503  3.058  -0.383 1.151  C8  A1ECZ 7  
A1ECZ C10 C6  C 0 1 N N S N N N 16.106 26.241 9.103  0.791  -1.050 -0.325 C10 A1ECZ 8  
A1ECZ C11 C7  C 0 1 N N N N N N 15.774 24.922 9.844  -0.544 -0.918 -1.012 C11 A1ECZ 9  
A1ECZ C12 C8  C 0 1 N N N N N N 15.127 22.547 9.713  -2.766 -1.768 -1.539 C12 A1ECZ 10 
A1ECZ C13 C9  C 0 1 Y N N N N N 13.614 22.436 9.815  -3.755 -0.904 -0.799 C13 A1ECZ 11 
A1ECZ C14 C10 C 0 1 Y N N N N N 12.685 23.427 9.522  -3.904 0.420  -0.958 C14 A1ECZ 12 
A1ECZ C15 C11 C 0 1 Y N N N N N 11.421 22.813 9.770  -4.976 0.820  -0.035 C15 A1ECZ 13 
A1ECZ C16 C12 C 0 1 N N N N N N 10.044 23.447 9.613  -5.515 2.174  0.169  C16 A1ECZ 14 
A1ECZ C17 C13 C 0 1 Y N N N N N 11.717 21.515 10.196 -5.366 -0.327 0.594  C17 A1ECZ 15 
A1ECZ C18 C14 C 0 1 N N N N N N 10.737 20.417 10.608 -6.446 -0.436 1.639  C18 A1ECZ 16 
A1ECZ C19 C15 C 0 1 N N N N N N 15.493 23.880 7.611  -1.309 -2.880 0.215  C19 A1ECZ 17 
A1ECZ C2  C16 C 0 1 N N N N N N 14.740 32.184 10.871 7.729  0.938  0.181  C2  A1ECZ 18 
A1ECZ C20 C17 C 0 1 N N N N N N 15.618 27.432 9.951  1.829  -0.185 -1.043 C20 A1ECZ 19 
A1ECZ C3  C18 C 0 1 Y N N N N N 16.437 31.123 9.671  5.415  0.442  -0.055 C3  A1ECZ 20 
A1ECZ C5  C19 C 0 1 Y N N N N N 17.864 29.947 8.106  4.226  -0.270 1.898  C5  A1ECZ 21 
A1ECZ C9  C20 C 0 1 N N N N N N 17.561 26.430 8.769  0.677  -0.561 1.125  C9  A1ECZ 22 
A1ECZ N1  N1  N 0 1 N N N N N N 15.466 23.776 9.051  -1.512 -1.829 -0.785 N1  A1ECZ 23 
A1ECZ O1  O3  O 0 1 N N N N N N 15.990 32.300 10.259 6.569  0.846  -0.649 O1  A1ECZ 24 
A1ECZ O4  O4  O 0 1 N N N N N N 9.929  24.688 9.538  -6.409 2.358  0.972  O4  A1ECZ 25 
A1ECZ O5  O5  O 0 1 Y N N N N N 13.000 21.368 10.197 -4.632 -1.338 0.120  O5  A1ECZ 26 
A1ECZ O6  O6  O 0 1 N N N N N N 15.740 24.853 11.019 -0.748 0.007  -1.769 O6  A1ECZ 27 
A1ECZ H1  H1  H 0 1 N N N N N N 12.762 32.998 10.590 9.805  1.475  -0.024 H1  A1ECZ 28 
A1ECZ H2  H2  H 0 1 N N N N N N 14.100 34.119 10.165 9.103  0.689  -1.459 H2  A1ECZ 29 
A1ECZ H3  H3  H 0 1 N N N N N N 13.692 32.752 9.073  8.702  2.382  -1.087 H3  A1ECZ 30 
A1ECZ H4  H4  H 0 1 N N N N N N 8.258  23.255 9.479  -5.404 4.081  -0.366 H4  A1ECZ 31 
A1ECZ H5  H5  H 0 1 N N N N N N 17.882 32.066 8.391  6.303  0.228  1.883  H5  A1ECZ 32 
A1ECZ H6  H6  H 0 1 N N N N N N 15.082 29.923 10.818 4.264  0.566  -1.854 H6  A1ECZ 33 
A1ECZ H7  H7  H 0 1 N N N N N N 15.536 26.246 8.162  1.109  -2.092 -0.338 H7  A1ECZ 34 
A1ECZ H8  H8  H 0 1 N N N N N N 15.520 21.697 9.136  -3.173 -2.773 -1.650 H8  A1ECZ 35 
A1ECZ H9  H9  H 0 1 N N N N N N 15.565 22.539 10.722 -2.577 -1.341 -2.524 H9  A1ECZ 36 
A1ECZ H10 H10 H 0 1 N N N N N N 12.876 24.434 9.183  -3.348 1.061  -1.627 H10 A1ECZ 37 
A1ECZ H11 H11 H 0 1 N N N N N N 11.296 19.514 10.894 -7.403 -0.629 1.154  H11 A1ECZ 38 
A1ECZ H12 H12 H 0 1 N N N N N N 10.137 20.763 11.463 -6.212 -1.255 2.319  H12 A1ECZ 39 
A1ECZ H13 H13 H 0 1 N N N N N N 10.072 20.184 9.764  -6.504 0.497  2.200  H13 A1ECZ 40 
A1ECZ H14 H14 H 0 1 N N N N N N 15.776 24.903 7.322  -0.770 -3.713 -0.237 H14 A1ECZ 41 
A1ECZ H15 H15 H 0 1 N N N N N N 16.228 23.169 7.206  -0.729 -2.482 1.048  H15 A1ECZ 42 
A1ECZ H16 H16 H 0 1 N N N N N N 14.496 23.647 7.208  -2.276 -3.227 0.578  H16 A1ECZ 43 
A1ECZ H17 H17 H 0 1 N N N N N N 14.809 32.505 11.921 7.947  -0.040 0.610  H17 A1ECZ 44 
A1ECZ H18 H18 H 0 1 N N N N N N 14.401 31.138 10.829 7.546  1.654  0.982  H18 A1ECZ 45 
A1ECZ H19 H19 H 0 1 N N N N N N 14.526 27.523 9.850  1.418  0.811  -1.209 H19 A1ECZ 46 
A1ECZ H20 H20 H 0 1 N N N N N N 15.875 27.253 11.006 2.078  -0.638 -2.002 H20 A1ECZ 47 
A1ECZ H21 H21 H 0 1 N N N N N N 18.635 29.960 7.350  4.214  -0.505 2.952  H21 A1ECZ 48 
A1ECZ H22 H22 H 0 1 N N N N N N 17.944 25.522 8.281  -0.114 -1.110 1.637  H22 A1ECZ 49 
A1ECZ H23 H23 H 0 1 N N N N N N 18.126 26.616 9.694  0.451  0.505  1.136  H23 A1ECZ 50 
# 
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 
A1ECZ C19 N1  SING N N 1  
A1ECZ O2  C8  SING N N 2  
A1ECZ O2  C9  SING N N 3  
A1ECZ C5  C8  DOUB Y N 4  
A1ECZ C5  C4  SING Y N 5  
A1ECZ C8  C7  SING Y N 6  
A1ECZ C4  C3  DOUB Y N 7  
A1ECZ C9  C10 SING N N 8  
A1ECZ N1  C12 SING N N 9  
A1ECZ N1  C11 SING N N 10 
A1ECZ C10 C11 SING N N 11 
A1ECZ C10 C20 SING N N 12 
A1ECZ C7  C20 SING N N 13 
A1ECZ C7  C6  DOUB Y N 14 
A1ECZ C14 C15 SING Y N 15 
A1ECZ C14 C13 DOUB Y N 16 
A1ECZ O4  C16 DOUB N N 17 
A1ECZ O3  C16 SING N N 18 
A1ECZ C16 C15 SING N N 19 
A1ECZ C3  C6  SING Y N 20 
A1ECZ C3  O1  SING N N 21 
A1ECZ C12 C13 SING N N 22 
A1ECZ C15 C17 DOUB Y N 23 
A1ECZ C13 O5  SING Y N 24 
A1ECZ C11 O6  DOUB N N 25 
A1ECZ C1  C2  SING N N 26 
A1ECZ C17 O5  SING Y N 27 
A1ECZ C17 C18 SING N N 28 
A1ECZ O1  C2  SING N N 29 
A1ECZ C1  H1  SING N N 30 
A1ECZ C1  H2  SING N N 31 
A1ECZ C1  H3  SING N N 32 
A1ECZ O3  H4  SING N N 33 
A1ECZ C4  H5  SING N N 34 
A1ECZ C6  H6  SING N N 35 
A1ECZ C10 H7  SING N N 36 
A1ECZ C12 H8  SING N N 37 
A1ECZ C12 H9  SING N N 38 
A1ECZ C14 H10 SING N N 39 
A1ECZ C18 H11 SING N N 40 
A1ECZ C18 H12 SING N N 41 
A1ECZ C18 H13 SING N N 42 
A1ECZ C19 H14 SING N N 43 
A1ECZ C19 H15 SING N N 44 
A1ECZ C19 H16 SING N N 45 
A1ECZ C2  H17 SING N N 46 
A1ECZ C2  H18 SING N N 47 
A1ECZ C20 H19 SING N N 48 
A1ECZ C20 H20 SING N N 49 
A1ECZ C5  H21 SING N N 50 
A1ECZ C9  H22 SING N N 51 
A1ECZ C9  H23 SING N N 52 
# 
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 
A1ECZ InChI            InChI                1.06  "InChI=1S/C20H23NO6/c1-4-25-15-5-6-18-13(8-15)7-14(11-26-18)19(22)21(3)10-16-9-17(20(23)24)12(2)27-16/h5-6,8-9,14H,4,7,10-11H2,1-3H3,(H,23,24)/t14-/m0/s1" 
A1ECZ InChIKey         InChI                1.06  HTYBIMSPDCMSCK-AWEZNQCLSA-N                                                                                                                                
A1ECZ SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc2OC[C@H](Cc2c1)C(=O)N(C)Cc3oc(C)c(c3)C(O)=O"                                                                                                      
A1ECZ SMILES           CACTVS               3.385 "CCOc1ccc2OC[CH](Cc2c1)C(=O)N(C)Cc3oc(C)c(c3)C(O)=O"                                                                                                       
A1ECZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc2c(c1)C[C@@H](CO2)C(=O)N(C)Cc3cc(c(o3)C)C(=O)O"                                                                                                   
A1ECZ SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccc2c(c1)CC(CO2)C(=O)N(C)Cc3cc(c(o3)C)C(=O)O"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1ECZ 
_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-[[[(3~{S})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl-methyl-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 
A1ECZ "Create component"   2024-10-04 PDBC 
A1ECZ "Modify coordinates" 2025-03-03 PDBC 
A1ECZ "Initial release"    2025-10-01 RCSB 
# 
