data_A1EC7
# 
_chem_comp.id                                    A1EC7 
_chem_comp.name                                  "5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-08 
_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                        333.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EC7 
_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        9JRP 
_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 
A1EC7 C1  C1  C 0 1 Y N N N N N -33.743 -3.347 -16.541 5.251  0.729  0.280  C1  A1EC7 1  
A1EC7 C4  C2  C 0 1 N N N N N N -35.603 -4.870 -17.174 6.729  2.313  -1.151 C4  A1EC7 2  
A1EC7 C12 C3  C 0 1 Y N N N N N -26.988 -3.095 -9.244  -4.199 0.308  1.195  C12 A1EC7 3  
A1EC7 C2  C4  C 0 1 Y N N N N N -31.989 -2.668 -15.515 3.592  -0.549 0.582  C2  A1EC7 4  
A1EC7 C3  C5  C 0 1 N N N N N N -34.831 -3.623 -17.481 6.141  1.943  0.212  C3  A1EC7 5  
A1EC7 C16 C6  C 0 1 N N N N N N -25.957 -0.675 -9.436  -5.614 1.652  -0.434 C16 A1EC7 6  
A1EC7 C11 C7  C 0 1 Y N N N N N -28.789 -2.802 -10.404 -3.188 -1.098 -0.172 C11 A1EC7 7  
A1EC7 C8  C8  C 0 1 N N N N N N -31.122 -1.596 -12.701 -0.016 -1.614 -0.011 C8  A1EC7 8  
A1EC7 C7  C9  C 0 1 N N N N N N -30.238 -2.158 -13.782 1.346  -1.057 -0.338 C7  A1EC7 9  
A1EC7 C14 C10 C 0 1 Y N N N N N -28.134 -1.556 -10.428 -3.970 -0.342 -0.956 C14 A1EC7 10 
A1EC7 C9  C11 C 0 1 N N N N N N -31.841 -1.557 -10.367 -0.678 -1.191 -2.318 C9  A1EC7 11 
A1EC7 C6  C12 C 0 1 N N N N N N -30.710 -1.962 -15.214 2.230  -1.106 0.909  C6  A1EC7 12 
A1EC7 C15 C13 C 0 1 N N N N N N -25.974 -3.798 -8.409  -4.607 1.007  2.467  C15 A1EC7 13 
A1EC7 C5  C14 C 0 1 N N N N N N -34.631 -4.854 -18.315 7.628  1.716  -0.067 C5  A1EC7 14 
A1EC7 C13 C15 C 0 1 Y N N N N N -26.961 -1.758 -9.675  -4.650 0.604  -0.059 C13 A1EC7 15 
A1EC7 C10 C16 C 0 1 N N N N N N -30.082 -3.145 -11.069 -2.291 -2.212 -0.646 C10 A1EC7 16 
A1EC7 O3  O1  O 0 1 Y N N N N N -28.087 -3.670 -9.696  -3.330 -0.703 1.103  O3  A1EC7 17 
A1EC7 N1  N1  N 0 1 Y N N N N N -33.697 -3.884 -15.299 5.587  -0.488 -0.028 N1  A1EC7 18 
A1EC7 N2  N2  N 0 1 Y N N N N N -32.653 -2.559 -16.696 3.966  0.704  0.675  N2  A1EC7 19 
A1EC7 N3  N3  N 0 1 N N N N N N -31.006 -2.080 -11.425 -0.967 -1.671 -0.964 N3  A1EC7 20 
A1EC7 O1  O2  O 0 1 Y N N N N N -32.617 -3.464 -14.671 4.646  -1.237 0.134  O1  A1EC7 21 
A1EC7 O2  O3  O 0 1 N N N N N N -31.905 -0.735 -12.976 -0.255 -2.011 1.110  O2  A1EC7 22 
A1EC7 O4  O4  O 0 1 N N N N N N -24.735 -0.906 -9.277  -5.959 1.819  -1.726 O4  A1EC7 23 
A1EC7 O5  O5  O 0 1 N N N N N N -26.379 0.493  -9.403  -6.099 2.366  0.422  O5  A1EC7 24 
A1EC7 H1  H1  H 0 1 N N N N N N -36.684 -4.910 -17.373 6.472  1.678  -1.999 H1  A1EC7 25 
A1EC7 H2  H2  H 0 1 N N N N N N -35.376 -5.448 -16.266 6.848  3.373  -1.376 H2  A1EC7 26 
A1EC7 H3  H3  H 0 1 N N N N N N -35.372 -2.776 -17.930 5.873  2.760  0.883  H3  A1EC7 27 
A1EC7 H4  H4  H 0 1 N N N N N N -30.142 -3.240 -13.607 1.801  -1.652 -1.130 H4  A1EC7 28 
A1EC7 H5  H5  H 0 1 N N N N N N -29.251 -1.682 -13.687 1.245  -0.024 -0.672 H5  A1EC7 29 
A1EC7 H6  H6  H 0 1 N N N N N N -28.458 -0.648 -10.915 -4.078 -0.412 -2.029 H6  A1EC7 30 
A1EC7 H7  H7  H 0 1 N N N N N N -31.601 -2.068 -9.423  -0.285 -2.012 -2.918 H7  A1EC7 31 
A1EC7 H8  H8  H 0 1 N N N N N N -31.659 -0.478 -10.256 -1.594 -0.814 -2.773 H8  A1EC7 32 
A1EC7 H9  H9  H 0 1 N N N N N N -32.899 -1.727 -10.617 0.060  -0.391 -2.270 H9  A1EC7 33 
A1EC7 H10 H10 H 0 1 N N N N N N -29.933 -2.343 -15.893 2.330  -2.139 1.243  H10 A1EC7 34 
A1EC7 H11 H11 H 0 1 N N N N N N -30.855 -0.886 -15.390 1.775  -0.511 1.701  H11 A1EC7 35 
A1EC7 H12 H12 H 0 1 N N N N N N -26.292 -4.838 -8.244  -5.477 0.508  2.893  H12 A1EC7 36 
A1EC7 H13 H13 H 0 1 N N N N N N -25.003 -3.789 -8.926  -3.783 0.974  3.180  H13 A1EC7 37 
A1EC7 H14 H14 H 0 1 N N N N N N -25.878 -3.286 -7.440  -4.855 2.046  2.247  H14 A1EC7 38 
A1EC7 H15 H15 H 0 1 N N N N N N -34.999 -4.882 -19.351 7.964  0.687  -0.201 H15 A1EC7 39 
A1EC7 H16 H16 H 0 1 N N N N N N -33.690 -5.420 -18.244 8.340  2.382  0.421  H16 A1EC7 40 
A1EC7 H17 H17 H 0 1 N N N N N N -30.621 -3.824 -10.391 -2.198 -2.963 0.139  H17 A1EC7 41 
A1EC7 H18 H18 H 0 1 N N N N N N -29.833 -3.677 -11.999 -2.720 -2.670 -1.537 H18 A1EC7 42 
A1EC7 H19 H19 H 0 1 N N N N N N -24.272 -0.087 -9.144  -6.596 2.519  -1.923 H19 A1EC7 43 
# 
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 
A1EC7 C5  C3  SING N N 1  
A1EC7 C5  C4  SING N N 2  
A1EC7 C3  C4  SING N N 3  
A1EC7 C3  C1  SING N N 4  
A1EC7 N2  C1  SING Y N 5  
A1EC7 N2  C2  DOUB Y N 6  
A1EC7 C1  N1  DOUB Y N 7  
A1EC7 C2  C6  SING N N 8  
A1EC7 C2  O1  SING Y N 9  
A1EC7 N1  O1  SING Y N 10 
A1EC7 C6  C7  SING N N 11 
A1EC7 C7  C8  SING N N 12 
A1EC7 O2  C8  DOUB N N 13 
A1EC7 C8  N3  SING N N 14 
A1EC7 N3  C10 SING N N 15 
A1EC7 N3  C9  SING N N 16 
A1EC7 C10 C11 SING N N 17 
A1EC7 C14 C11 DOUB Y N 18 
A1EC7 C14 C13 SING Y N 19 
A1EC7 C11 O3  SING Y N 20 
A1EC7 O3  C12 SING Y N 21 
A1EC7 C13 C16 SING N N 22 
A1EC7 C13 C12 DOUB Y N 23 
A1EC7 C16 O5  DOUB N N 24 
A1EC7 C16 O4  SING N N 25 
A1EC7 C12 C15 SING N N 26 
A1EC7 C4  H1  SING N N 27 
A1EC7 C4  H2  SING N N 28 
A1EC7 C3  H3  SING N N 29 
A1EC7 C7  H4  SING N N 30 
A1EC7 C7  H5  SING N N 31 
A1EC7 C14 H6  SING N N 32 
A1EC7 C9  H7  SING N N 33 
A1EC7 C9  H8  SING N N 34 
A1EC7 C9  H9  SING N N 35 
A1EC7 C6  H10 SING N N 36 
A1EC7 C6  H11 SING N N 37 
A1EC7 C15 H12 SING N N 38 
A1EC7 C15 H13 SING N N 39 
A1EC7 C15 H14 SING N N 40 
A1EC7 C5  H15 SING N N 41 
A1EC7 C5  H16 SING N N 42 
A1EC7 C10 H17 SING N N 43 
A1EC7 C10 H18 SING N N 44 
A1EC7 O4  H19 SING N N 45 
# 
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 
A1EC7 InChI            InChI                1.06  "InChI=1S/C16H19N3O5/c1-9-12(16(21)22)7-11(23-9)8-19(2)14(20)6-5-13-17-15(18-24-13)10-3-4-10/h7,10H,3-6,8H2,1-2H3,(H,21,22)" 
A1EC7 InChIKey         InChI                1.06  QFOSACYCLBYVKP-UHFFFAOYSA-N                                                                                                  
A1EC7 SMILES_CANONICAL CACTVS               3.385 "CN(Cc1oc(C)c(c1)C(O)=O)C(=O)CCc2onc(n2)C3CC3"                                                                               
A1EC7 SMILES           CACTVS               3.385 "CN(Cc1oc(C)c(c1)C(O)=O)C(=O)CCc2onc(n2)C3CC3"                                                                               
A1EC7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(o1)CN(C)C(=O)CCc2nc(no2)C3CC3)C(=O)O"                                                                               
A1EC7 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(o1)CN(C)C(=O)CCc2nc(no2)C3CC3)C(=O)O"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EC7 
_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-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propanoyl-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 
A1EC7 "Create component" 2024-10-08 PDBC 
A1EC7 "Initial release"  2025-10-01 RCSB 
# 
