data_A1IX0
# 
_chem_comp.id                                    A1IX0 
_chem_comp.name                                  "(3~{S})-3-[7-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H31 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                        489.560 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IX0 
_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        9HWW 
_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 
A1IX0 C1   C1  C 0 1 N N N N N N 38.971 23.596 -5.124  5.653  -0.066 -0.079 C1   A1IX0 1  
A1IX0 C2   C2  C 0 1 N N N N N N 40.342 24.338 -7.024  8.050  -0.475 -0.234 C2   A1IX0 2  
A1IX0 C3   C3  C 0 1 N N N N N N 41.510 23.874 -7.894  9.290  0.153  0.405  C3   A1IX0 3  
A1IX0 C5   C4  C 0 1 N N N N N N 41.305 26.274 -8.831  10.669 -1.782 -0.370 C5   A1IX0 4  
A1IX0 C6   C5  C 0 1 N N N N N N 39.853 25.822 -9.095  9.429  -2.410 -1.008 C6   A1IX0 5  
A1IX0 C7   C6  C 0 1 N N N N N N 39.265 25.056 -7.901  8.185  -1.999 -0.218 C7   A1IX0 6  
A1IX0 C8   C7  C 0 1 N N N N N N 38.255 22.445 -4.438  4.428  0.338  0.700  C8   A1IX0 7  
A1IX0 C10  C8  C 0 1 Y N N N N N 36.336 23.646 -6.408  0.955  0.572  -0.366 C10  A1IX0 8  
A1IX0 C11  C9  C 0 1 Y N N N N N 35.398 24.342 -7.222  -0.281 0.919  0.202  C11  A1IX0 9  
A1IX0 C12  C10 C 0 1 Y N N N N N 35.517 24.449 -8.639  -1.466 0.889  -0.554 C12  A1IX0 10 
A1IX0 C13  C11 C 0 1 Y N N N N N 34.542 25.135 -9.363  -2.646 1.232  0.029  C13  A1IX0 11 
A1IX0 C15  C12 C 0 1 Y N N N N N 35.965 25.550 -11.408 -4.802 0.087  -0.284 C15  A1IX0 12 
A1IX0 C16  C13 C 0 1 Y N N N N N 36.519 26.815 -11.286 -5.038 -1.019 -1.079 C16  A1IX0 13 
A1IX0 C17  C14 C 0 1 Y N N N N N 37.792 27.004 -11.783 -5.860 -2.039 -0.623 C17  A1IX0 14 
A1IX0 C18  C15 C 0 1 N N N N N N 39.704 28.242 -11.833 -6.616 -4.288 -0.784 C18  A1IX0 15 
A1IX0 C19  C16 C 0 1 N N N N N N 40.006 27.519 -13.162 -7.767 -3.858 0.136  C19  A1IX0 16 
A1IX0 C20  C17 C 0 1 Y N N N N N 38.525 25.957 -12.390 -6.444 -1.946 0.635  C20  A1IX0 17 
A1IX0 C14  C18 C 0 1 N N S N N N 34.551 25.343 -10.865 -3.914 1.197  -0.785 C14  A1IX0 18 
A1IX0 C9   C19 C 0 1 Y N N N N N 36.152 23.596 -5.023  2.086  0.613  0.400  C9   A1IX0 19 
A1IX0 C4   C20 C 0 1 N N N N N N 42.247 25.121 -8.438  10.535 -0.258 -0.385 C4   A1IX0 20 
A1IX0 C21  C21 C 0 1 Y N N N N N 37.974 24.694 -12.514 -6.204 -0.833 1.426  C21  A1IX0 21 
A1IX0 C22  C22 C 0 1 Y N N N N N 36.695 24.494 -12.015 -5.385 0.180  0.966  C22  A1IX0 22 
A1IX0 C23  C23 C 0 1 N N N N N N 33.770 24.371 -11.787 -4.644 2.535  -0.649 C23  A1IX0 23 
A1IX0 C24  C24 C 0 1 N N N N N N 33.864 24.754 -13.268 -3.806 3.628  -1.261 C24  A1IX0 24 
A1IX0 C25  C25 C 0 1 Y N N N N N 33.477 25.721 -8.709  -2.701 1.613  1.369  C25  A1IX0 25 
A1IX0 C26  C26 C 0 1 Y N N N N N 33.358 25.636 -7.354  -1.575 1.655  2.132  C26  A1IX0 26 
A1IX0 C27  C27 C 0 1 Y N N N N N 34.275 24.956 -6.584  -0.337 1.308  1.565  C27  A1IX0 27 
A1IX0 C28  C28 C 0 1 Y N N N N N 34.087 24.891 -5.185  0.846  1.337  2.323  C28  A1IX0 28 
A1IX0 C29  C29 C 0 1 Y N N N N N 35.027 24.222 -4.450  2.028  0.995  1.744  C29  A1IX0 29 
A1IX0 N1   N1  N 0 1 N N N N N N 39.634 23.348 -6.264  6.859  -0.083 0.523  N1   A1IX0 30 
A1IX0 O1   O1  O 0 1 N N N N N N 38.887 24.666 -4.599  5.554  -0.381 -1.246 O1   A1IX0 31 
A1IX0 O2   O2  O 0 1 N N N N N N 36.955 22.973 -4.100  3.281  0.276  -0.151 O2   A1IX0 32 
A1IX0 O3   O3  O 0 1 N N N N N N 38.288 28.252 -11.637 -6.090 -3.118 -1.420 O3   A1IX0 33 
A1IX0 O4   O4  O 0 1 N N N N N N 39.793 26.120 -12.907 -7.248 -2.939 1.104  O4   A1IX0 34 
A1IX0 O5   O5  O 0 1 N N N N N N 34.447 23.778 -13.999 -4.250 4.895  -1.257 O5   A1IX0 35 
A1IX0 O6   O6  O 0 1 N N N N N N 33.455 25.806 -13.744 -2.736 3.365  -1.755 O6   A1IX0 36 
A1IX0 HC2  H1  H 0 1 N N N N N N 40.737 25.092 -6.327  7.957  -0.130 -1.263 HC2  A1IX0 37 
A1IX0 H31  H2  H 0 0 N N N N N N 42.203 23.268 -7.292  9.195  1.238  0.394  H3_1 A1IX0 38 
A1IX0 H32  H3  H 0 0 N N N N N N 41.131 23.272 -8.733  9.384  -0.193 1.434  H3_2 A1IX0 39 
A1IX0 H52  H4  H 0 0 N N N N N N 41.297 27.011 -8.014  10.762 -2.128 0.660  H5_2 A1IX0 40 
A1IX0 H51  H5  H 0 0 N N N N N N 41.694 26.745 -9.746  11.555 -2.074 -0.933 H5_1 A1IX0 41 
A1IX0 H62  H6  H 0 0 N N N N N N 39.234 26.710 -9.287  9.336  -2.064 -2.038 H6_2 A1IX0 42 
A1IX0 H61  H7  H 0 0 N N N N N N 39.840 25.167 -9.979  9.525  -3.496 -0.997 H6_1 A1IX0 43 
A1IX0 H71  H8  H 0 0 N N N N N N 38.567 24.297 -8.285  8.278  -2.345 0.812  H7_1 A1IX0 44 
A1IX0 H72  H9  H 0 0 N N N N N N 38.719 25.769 -7.266  7.301  -2.447 -0.673 H7_2 A1IX0 45 
A1IX0 H82  H10 H 0 0 N N N N N N 38.160 21.586 -5.119  4.292  -0.340 1.542  H8_2 A1IX0 46 
A1IX0 H81  H11 H 0 0 N N N N N N 38.796 22.136 -3.531  4.552  1.356  1.069  H8_1 A1IX0 47 
A1IX0 HC10 H12 H 0 0 N N N N N N 37.187 23.158 -6.859  1.011  0.270  -1.401 HC10 A1IX0 48 
A1IX0 HC12 H13 H 0 0 N N N N N N 36.357 24.001 -9.149  -1.439 0.595  -1.593 HC12 A1IX0 49 
A1IX0 HC16 H14 H 0 0 N N N N N N 35.974 27.622 -10.819 -4.581 -1.089 -2.055 HC16 A1IX0 50 
A1IX0 H181 H15 H 0 0 N N N N N N 40.190 27.710 -11.002 -5.835 -4.769 -0.195 H181 A1IX0 51 
A1IX0 H182 H16 H 0 0 N N N N N N 40.080 29.275 -11.878 -6.988 -4.981 -1.538 H182 A1IX0 52 
A1IX0 H191 H17 H 0 0 N N N N N N 39.327 27.872 -13.952 -8.545 -3.372 -0.452 H191 A1IX0 53 
A1IX0 H192 H18 H 0 0 N N N N N N 41.048 27.698 -13.467 -8.178 -4.731 0.642  H192 A1IX0 54 
A1IX0 HC14 H19 H 0 0 N N N N N N 34.055 26.314 -11.013 -3.669 1.022  -1.832 HC14 A1IX0 55 
A1IX0 H42  H20 H 0 0 N N N N N N 42.935 25.484 -7.661  10.441 0.088  -1.415 H4_2 A1IX0 56 
A1IX0 H41  H21 H 0 0 N N N N N N 42.822 24.824 -9.327  11.418 0.190  0.070  H4_1 A1IX0 57 
A1IX0 HC21 H22 H 0 0 N N N N N N 38.521 23.890 -12.984 -6.657 -0.758 2.404  HC21 A1IX0 58 
A1IX0 HC22 H23 H 0 0 N N N N N N 36.245 23.515 -12.090 -5.200 1.047  1.584  HC22 A1IX0 59 
A1IX0 H232 H24 H 0 0 N N N N N N 34.181 23.359 -11.659 -5.603 2.480  -1.164 H232 A1IX0 60 
A1IX0 H231 H25 H 0 0 N N N N N N 32.711 24.378 -11.489 -4.811 2.753  0.406  H231 A1IX0 61 
A1IX0 HC25 H26 H 0 0 N N N N N N 32.729 26.253 -9.278  -3.651 1.880  1.808  HC25 A1IX0 62 
A1IX0 HC26 H27 H 0 0 N N N N N N 32.520 26.116 -6.870  -1.632 1.953  3.168  HC26 A1IX0 63 
A1IX0 HC28 H28 H 0 0 N N N N N N 33.232 25.353 -4.713  0.817  1.632  3.362  HC28 A1IX0 64 
A1IX0 HC29 H29 H 0 0 N N N N N N 34.901 24.171 -3.379  2.935  1.020  2.329  HC29 A1IX0 65 
A1IX0 HN1  H30 H 0 1 N N N N N N 39.635 22.409 -6.607  6.938  0.166  1.457  HN1  A1IX0 66 
A1IX0 H1   H31 H 0 1 N N N N N N 34.482 24.042 -14.911 -3.678 5.562  -1.661 H1   A1IX0 67 
# 
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 
A1IX0 C1  C8   SING N N 1  
A1IX0 C1  N1   SING N N 2  
A1IX0 C1  O1   DOUB N N 3  
A1IX0 C10 C11  DOUB Y N 4  
A1IX0 C10 C9   SING Y N 5  
A1IX0 C11 C12  SING Y N 6  
A1IX0 C11 C27  SING Y N 7  
A1IX0 C12 C13  DOUB Y N 8  
A1IX0 C13 C14  SING N N 9  
A1IX0 C13 C25  SING Y N 10 
A1IX0 C14 C15  SING N N 11 
A1IX0 C14 C23  SING N N 12 
A1IX0 C15 C16  DOUB Y N 13 
A1IX0 C15 C22  SING Y N 14 
A1IX0 C16 C17  SING Y N 15 
A1IX0 C17 C20  DOUB Y N 16 
A1IX0 C17 O3   SING N N 17 
A1IX0 C18 C19  SING N N 18 
A1IX0 C18 O3   SING N N 19 
A1IX0 C19 O4   SING N N 20 
A1IX0 C2  C3   SING N N 21 
A1IX0 C2  C7   SING N N 22 
A1IX0 C2  N1   SING N N 23 
A1IX0 C20 C21  SING Y N 24 
A1IX0 C20 O4   SING N N 25 
A1IX0 C21 C22  DOUB Y N 26 
A1IX0 C23 C24  SING N N 27 
A1IX0 C24 O5   SING N N 28 
A1IX0 C24 O6   DOUB N N 29 
A1IX0 C25 C26  DOUB Y N 30 
A1IX0 C26 C27  SING Y N 31 
A1IX0 C27 C28  DOUB Y N 32 
A1IX0 C28 C29  SING Y N 33 
A1IX0 C29 C9   DOUB Y N 34 
A1IX0 C3  C4   SING N N 35 
A1IX0 C4  C5   SING N N 36 
A1IX0 C5  C6   SING N N 37 
A1IX0 C6  C7   SING N N 38 
A1IX0 C8  O2   SING N N 39 
A1IX0 C9  O2   SING N N 40 
A1IX0 C2  HC2  SING N N 41 
A1IX0 C3  H31  SING N N 42 
A1IX0 C3  H32  SING N N 43 
A1IX0 C5  H52  SING N N 44 
A1IX0 C5  H51  SING N N 45 
A1IX0 C6  H62  SING N N 46 
A1IX0 C6  H61  SING N N 47 
A1IX0 C7  H71  SING N N 48 
A1IX0 C7  H72  SING N N 49 
A1IX0 C8  H82  SING N N 50 
A1IX0 C8  H81  SING N N 51 
A1IX0 C10 HC10 SING N N 52 
A1IX0 C12 HC12 SING N N 53 
A1IX0 C16 HC16 SING N N 54 
A1IX0 C18 H181 SING N N 55 
A1IX0 C18 H182 SING N N 56 
A1IX0 C19 H191 SING N N 57 
A1IX0 C19 H192 SING N N 58 
A1IX0 C14 HC14 SING N N 59 
A1IX0 C4  H42  SING N N 60 
A1IX0 C4  H41  SING N N 61 
A1IX0 C21 HC21 SING N N 62 
A1IX0 C22 HC22 SING N N 63 
A1IX0 C23 H232 SING N N 64 
A1IX0 C23 H231 SING N N 65 
A1IX0 C25 HC25 SING N N 66 
A1IX0 C26 HC26 SING N N 67 
A1IX0 C28 HC28 SING N N 68 
A1IX0 C29 HC29 SING N N 69 
A1IX0 N1  HN1  SING N N 70 
A1IX0 O5  H1   SING N N 71 
# 
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 
A1IX0 InChI            InChI                1.06  "InChI=1S/C29H31NO6/c31-28(30-23-4-2-1-3-5-23)18-36-24-10-8-19-6-7-20(14-22(19)15-24)25(17-29(32)33)21-9-11-26-27(16-21)35-13-12-34-26/h6-11,14-16,23,25H,1-5,12-13,17-18H2,(H,30,31)(H,32,33)/t25-/m0/s1" 
A1IX0 InChIKey         InChI                1.06  PEYFZVKBZWMBBG-VWLOTQADSA-N                                                                                                                                                                                
A1IX0 SMILES_CANONICAL CACTVS               3.385 "OC(=O)C[C@H](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3"                                                                                                                                             
A1IX0 SMILES           CACTVS               3.385 "OC(=O)C[CH](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCC5)cc4c3"                                                                                                                                              
A1IX0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCC3)[C@H](CC(=O)O)c4ccc5c(c4)OCCO5"                                                                                                                                         
A1IX0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCC3)C(CC(=O)O)c4ccc5c(c4)OCCO5"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IX0 
_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-[7-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-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 
A1IX0 "Create component" 2025-01-07 PDBE 
A1IX0 "Initial release"  2025-09-03 RCSB 
# 
