data_A1IXY
# 
_chem_comp.id                                    A1IXY 
_chem_comp.name                                  "(3~{S})-3-(1,3-benzodioxol-5-yl)-3-[7-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H29 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-07 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        475.533 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IXY 
_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        9HWU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IXY N1   N1  N 0 1 N N N N N N 40.218 -22.623 -4.245  -6.675  0.158  0.613  N1   A1IXY 1  
A1IXY C3   C1  C 0 1 N N S N N N 39.289 -17.287 -8.856  4.074   -1.046 -0.941 C3   A1IXY 2  
A1IXY C4   C2  C 0 1 Y N N N N N 40.571 -18.103 -9.184  4.919   0.199  -0.853 C4   A1IXY 3  
A1IXY C5   C3  C 0 1 Y N N N N N 40.554 -19.238 -10.032 5.562   0.514  0.330  C5   A1IXY 4  
A1IXY C6   C4  C 0 1 Y N N N N N 41.779 -19.893 -10.242 6.339   1.658  0.413  C6   A1IXY 5  
A1IXY C7   C5  C 0 1 N N N N N N 43.441 -20.778 -11.246 7.968   3.127  0.830  C7   A1IXY 6  
A1IXY C10  C6  C 0 1 Y N N N N N 41.795 -17.707 -8.589  5.053   1.020  -1.957 C10  A1IXY 7  
A1IXY C11  C7  C 0 1 Y N N N N N 39.039 -17.274 -7.332  2.852   -0.886 -0.074 C11  A1IXY 8  
A1IXY C12  C8  C 0 1 Y N N N N N 38.888 -16.037 -6.721  2.994   -0.841 1.312  C12  A1IXY 9  
A1IXY C13  C9  C 0 1 Y N N N N N 38.728 -15.942 -5.369  1.911   -0.692 2.123  C13  A1IXY 10 
A1IXY C14  C10 C 0 1 Y N N N N N 38.662 -17.079 -4.586  0.629   -0.580 1.559  C14  A1IXY 11 
A1IXY C15  C11 C 0 1 Y N N N N N 38.796 -18.381 -5.179  0.484   -0.625 0.149  C15  A1IXY 12 
A1IXY C16  C12 C 0 1 Y N N N N N 38.745 -19.525 -4.363  -0.796  -0.512 -0.416 C16  A1IXY 13 
A1IXY C17  C13 C 0 1 Y N N N N N 38.559 -19.375 -2.986  -1.883  -0.362 0.397  C17  A1IXY 14 
A1IXY C18  C14 C 0 1 N N N N N N 38.593 -21.766 -2.652  -4.219  -0.098 0.751  C18  A1IXY 15 
A1IXY C19  C15 C 0 1 N N N N N N 40.028 -21.970 -3.101  -5.502  0.005  -0.033 C19  A1IXY 16 
A1IXY C20  C16 C 0 1 N N N N N N 41.511 -22.900 -4.826  -7.923  0.252  -0.149 C20  A1IXY 17 
A1IXY C21  C17 C 0 1 N N N N N N 41.326 -24.013 -5.854  -9.091  -0.205 0.728  C21  A1IXY 18 
A1IXY C23  C18 C 0 1 N N N N N N 43.328 -22.989 -7.134  -10.619 1.344  -0.501 C23  A1IXY 19 
A1IXY C27  C19 C 0 1 Y N N N N N 38.468 -16.970 -3.184  -0.511  -0.423 2.366  C27  A1IXY 20 
A1IXY C28  C20 C 0 1 Y N N N N N 38.991 -18.461 -6.587  1.626   -0.780 -0.656 C28  A1IXY 21 
A1IXY C1   C21 C 0 1 N N N N N N 38.280 -17.282 -11.187 4.086   -3.510 -0.660 C1   A1IXY 22 
A1IXY C2   C22 C 0 1 N N N N N N 38.085 -17.556 -9.696  4.887   -2.249 -0.458 C2   A1IXY 23 
A1IXY C22  C23 C 0 1 N N N N N N 42.706 -24.244 -6.490  -10.395 -0.106 -0.067 C22  A1IXY 24 
A1IXY C24  C24 C 0 1 N N N N N N 43.346 -21.729 -6.251  -9.451  1.801  -1.377 C24  A1IXY 25 
A1IXY C25  C25 C 0 1 N N N N N N 42.018 -21.600 -5.485  -8.148  1.702  -0.582 C25  A1IXY 26 
A1IXY C26  C26 C 0 1 Y N N N N N 38.446 -18.106 -2.439  -1.737  -0.317 1.788  C26  A1IXY 27 
A1IXY C8   C27 C 0 1 Y N N N N N 42.935 -19.466 -9.656  6.470   2.489  -0.698 C8   A1IXY 28 
A1IXY C9   C28 C 0 1 Y N N N N N 42.995 -18.386 -8.819  5.827   2.163  -1.881 C9   A1IXY 29 
A1IXY O1   O1  O 0 1 N N N N N N 37.922 -18.075 -12.025 2.979   -3.452 -1.141 O1   A1IXY 30 
A1IXY O2   O2  O 0 1 N N N N N N 38.880 -16.101 -11.498 4.603   -4.697 -0.306 O2   A1IXY 31 
A1IXY O3   O3  O 0 1 N N N N N N 42.072 -20.975 -10.998 7.065   2.187  1.441  O3   A1IXY 32 
A1IXY O4   O4  O 0 1 N N N N N N 43.949 -20.288 -10.039 7.278   3.537  -0.366 O4   A1IXY 33 
A1IXY O5   O5  O 0 1 N N N N N N 38.483 -20.448 -2.131  -3.121  -0.253 -0.151 O5   A1IXY 34 
A1IXY O6   O6  O 0 1 N N N N N N 40.924 -21.545 -2.390  -5.479  -0.049 -1.244 O6   A1IXY 35 
A1IXY HN1  H1  H 0 1 N N N N N N 39.409 -22.944 -4.737  -6.694  0.201  1.582  HN1  A1IXY 36 
A1IXY HC3  H2  H 0 1 N N N N N N 39.566 -16.249 -9.092  3.768   -1.205 -1.974 HC3  A1IXY 37 
A1IXY HC5  H3  H 0 1 N N N N N N 39.642 -19.584 -10.495 5.458   -0.131 1.189  HC5  A1IXY 38 
A1IXY H72  H4  H 0 0 N N N N N N 43.928 -21.727 -11.516 8.136   3.980  1.487  H7_2 A1IXY 39 
A1IXY H71  H5  H 0 0 N N N N N N 43.588 -20.047 -12.055 8.913   2.643  0.580  H7_1 A1IXY 40 
A1IXY HC10 H6  H 0 0 N N N N N N 41.801 -16.849 -7.934  4.553   0.767  -2.880 HC10 A1IXY 41 
A1IXY HC12 H7  H 0 0 N N N N N N 38.897 -15.140 -7.322  3.978   -0.928 1.748  HC12 A1IXY 42 
A1IXY HC13 H8  H 0 0 N N N N N N 38.652 -14.969 -4.906  2.036   -0.660 3.195  HC13 A1IXY 43 
A1IXY HC16 H9  H 0 0 N N N N N N 38.848 -20.509 -4.796  -0.921  -0.545 -1.489 HC16 A1IXY 44 
A1IXY H182 H10 H 0 0 N N N N N N 37.912 -21.888 -3.508  -4.079  0.808  1.340  H182 A1IXY 45 
A1IXY H181 H11 H 0 0 N N N N N N 38.337 -22.499 -1.873  -4.268  -0.960 1.416  H181 A1IXY 46 
A1IXY HC20 H12 H 0 0 N N N N N N 42.226 -23.223 -4.055  -7.860  -0.385 -1.031 HC20 A1IXY 47 
A1IXY H211 H13 H 0 0 N N N N N N 40.974 -24.932 -5.362  -8.931  -1.238 1.037  H211 A1IXY 48 
A1IXY H212 H14 H 0 0 N N N N N N 40.599 -23.707 -6.621  -9.155  0.433  1.610  H212 A1IXY 49 
A1IXY H231 H15 H 0 0 N N N N N N 44.367 -23.227 -7.405  -11.548 1.414  -1.067 H231 A1IXY 50 
A1IXY H232 H16 H 0 0 N N N N N N 42.756 -22.756 -8.044  -10.683 1.981  0.381  H232 A1IXY 51 
A1IXY HC27 H17 H 0 0 N N N N N N 38.340 -16.004 -2.719  -0.414  -0.387 3.441  HC27 A1IXY 52 
A1IXY HC28 H18 H 0 0 N N N N N N 39.100 -19.419 -7.073  1.531   -0.816 -1.731 HC28 A1IXY 53 
A1IXY H22  H19 H 0 0 N N N N N N 37.264 -16.920 -9.334  5.814   -2.312 -1.027 H2_2 A1IXY 54 
A1IXY H21  H20 H 0 0 N N N N N N 37.810 -18.614 -9.574  5.117   -2.131 0.601  H2_1 A1IXY 55 
A1IXY H221 H21 H 0 0 N N N N N N 43.390 -24.604 -5.707  -10.331 -0.743 -0.949 H221 A1IXY 56 
A1IXY H222 H22 H 0 0 N N N N N N 42.602 -25.014 -7.268  -11.227 -0.432 0.557  H222 A1IXY 57 
A1IXY H242 H23 H 0 0 N N N N N N 44.175 -21.801 -5.532  -9.388  1.164  -2.259 H242 A1IXY 58 
A1IXY H241 H24 H 0 0 N N N N N N 43.487 -20.842 -6.886  -9.611  2.834  -1.686 H241 A1IXY 59 
A1IXY H252 H25 H 0 0 N N N N N N 41.249 -21.255 -6.192  -8.212  2.339  0.300  H252 A1IXY 60 
A1IXY H251 H26 H 0 0 N N N N N N 42.153 -20.848 -4.694  -7.316  2.028  -1.207 H251 A1IXY 61 
A1IXY HC26 H27 H 0 0 N N N N N N 38.335 -18.016 -1.368  -2.611  -0.197 2.411  HC26 A1IXY 62 
A1IXY HC9  H28 H 0 1 N N N N N N 43.921 -18.074 -8.360  5.931   2.803  -2.745 HC9  A1IXY 63 
A1IXY H1   H29 H 0 1 N N N N N N 38.959 -16.024 -12.442 4.053   -5.478 -0.455 H1   A1IXY 64 
# 
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 
A1IXY C1  C2   SING N N 1  
A1IXY C1  O1   DOUB N N 2  
A1IXY C1  O2   SING N N 3  
A1IXY C10 C4   DOUB Y N 4  
A1IXY C10 C9   SING Y N 5  
A1IXY C11 C12  DOUB Y N 6  
A1IXY C11 C28  SING Y N 7  
A1IXY C11 C3   SING N N 8  
A1IXY C12 C13  SING Y N 9  
A1IXY C13 C14  DOUB Y N 10 
A1IXY C14 C15  SING Y N 11 
A1IXY C14 C27  SING Y N 12 
A1IXY C15 C16  SING Y N 13 
A1IXY C15 C28  DOUB Y N 14 
A1IXY C16 C17  DOUB Y N 15 
A1IXY C17 C26  SING Y N 16 
A1IXY C17 O5   SING N N 17 
A1IXY C18 C19  SING N N 18 
A1IXY C18 O5   SING N N 19 
A1IXY C19 N1   SING N N 20 
A1IXY C19 O6   DOUB N N 21 
A1IXY C2  C3   SING N N 22 
A1IXY C20 C21  SING N N 23 
A1IXY C20 C25  SING N N 24 
A1IXY C20 N1   SING N N 25 
A1IXY C21 C22  SING N N 26 
A1IXY C22 C23  SING N N 27 
A1IXY C23 C24  SING N N 28 
A1IXY C24 C25  SING N N 29 
A1IXY C26 C27  DOUB Y N 30 
A1IXY C3  C4   SING N N 31 
A1IXY C4  C5   SING Y N 32 
A1IXY C5  C6   DOUB Y N 33 
A1IXY C6  C8   SING Y N 34 
A1IXY C6  O3   SING N N 35 
A1IXY C7  O3   SING N N 36 
A1IXY C7  O4   SING N N 37 
A1IXY C8  C9   DOUB Y N 38 
A1IXY C8  O4   SING N N 39 
A1IXY N1  HN1  SING N N 40 
A1IXY C3  HC3  SING N N 41 
A1IXY C5  HC5  SING N N 42 
A1IXY C7  H72  SING N N 43 
A1IXY C7  H71  SING N N 44 
A1IXY C10 HC10 SING N N 45 
A1IXY C12 HC12 SING N N 46 
A1IXY C13 HC13 SING N N 47 
A1IXY C16 HC16 SING N N 48 
A1IXY C18 H182 SING N N 49 
A1IXY C18 H181 SING N N 50 
A1IXY C20 HC20 SING N N 51 
A1IXY C21 H211 SING N N 52 
A1IXY C21 H212 SING N N 53 
A1IXY C23 H231 SING N N 54 
A1IXY C23 H232 SING N N 55 
A1IXY C27 HC27 SING N N 56 
A1IXY C28 HC28 SING N N 57 
A1IXY C2  H22  SING N N 58 
A1IXY C2  H21  SING N N 59 
A1IXY C22 H221 SING N N 60 
A1IXY C22 H222 SING N N 61 
A1IXY C24 H242 SING N N 62 
A1IXY C24 H241 SING N N 63 
A1IXY C25 H252 SING N N 64 
A1IXY C25 H251 SING N N 65 
A1IXY C26 HC26 SING N N 66 
A1IXY C9  HC9  SING N N 67 
A1IXY O2  H1   SING N N 68 
# 
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 
A1IXY InChI            InChI                1.06  "InChI=1S/C28H29NO6/c30-27(29-22-4-2-1-3-5-22)16-33-23-10-8-18-6-7-19(12-21(18)13-23)24(15-28(31)32)20-9-11-25-26(14-20)35-17-34-25/h6-14,22,24H,1-5,15-17H2,(H,29,30)(H,31,32)/t24-/m0/s1" 
A1IXY InChIKey         InChI                1.06  GVTIKVQUYBWQLK-DEOSSOPVSA-N                                                                                                                                                                 
A1IXY SMILES_CANONICAL CACTVS               3.385 "OC(=O)C[C@H](c1ccc2OCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3"                                                                                                                               
A1IXY SMILES           CACTVS               3.385 "OC(=O)C[CH](c1ccc2OCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3"                                                                                                                                
A1IXY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCC3)[C@H](CC(=O)O)c4ccc5c(c4)OCO5"                                                                                                                           
A1IXY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCC3)C(CC(=O)O)c4ccc5c(c4)OCO5"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IXY 
_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        "(3~{S})-3-(1,3-benzodioxol-5-yl)-3-[7-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]propanoic 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 
A1IXY "Create component" 2025-01-07 PDBE 
A1IXY "Initial release"  2025-09-03 RCSB 
# 
