data_A1IX1
# 
_chem_comp.id                                    A1IX1 
_chem_comp.name                                  "(3~{S})-3-[7-[2-(cycloheptylamino)-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                               "C30 H33 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                        503.586 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IX1 
_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        9HWX 
_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 
A1IX1 O1   O1  O 0 1 N N N N N N 39.143 24.654 -4.560  5.426  0.156  -1.137 O1   A1IX1 1  
A1IX1 O2   O2  O 0 1 N N N N N N 37.048 23.107 -4.203  3.051  0.384  -0.087 O2   A1IX1 2  
A1IX1 N1   N1  N 0 1 N N N N N N 39.948 23.552 -6.396  6.587  -0.060 0.742  N1   A1IX1 3  
A1IX1 C1   C1  C 0 1 N N N N N N 39.174 23.657 -5.269  5.427  0.103  0.075  C1   A1IX1 4  
A1IX1 C2   C2  C 0 1 N N N N N N 40.845 24.602 -6.911  7.846  -0.174 0.003  C2   A1IX1 5  
A1IX1 C3   C3  C 0 1 N N N N N N 41.805 24.118 -8.060  8.939  0.249  0.867  C3   A1IX1 6  
A1IX1 C4   C4  C 0 1 N N N N N N 41.171 23.694 -9.421  10.302 0.224  0.145  C4   A1IX1 7  
A1IX1 C5   C5  C 0 1 N N N N N N 40.239 24.724 -10.124 10.806 -1.193 0.123  C5   A1IX1 8  
A1IX1 C6   C6  C 0 1 N N N N N N 38.905 24.859 -9.382  10.428 -1.933 -1.175 C6   A1IX1 9  
A1IX1 O3   O3  O 0 1 N N N N N N 38.201 28.297 -11.858 -7.086 -1.750 1.449  O3   A1IX1 10 
A1IX1 O4   O4  O 0 1 N N N N N N 39.589 26.279 -13.215 -7.338 -3.386 -0.788 O4   A1IX1 11 
A1IX1 C10  C7  C 0 1 Y N N N N N 36.168 23.668 -5.069  1.804  0.506  0.439  C10  A1IX1 12 
A1IX1 C11  C8  C 0 1 Y N N N N N 36.333 23.787 -6.447  0.734  0.666  -0.394 C11  A1IX1 13 
A1IX1 C12  C9  C 0 1 Y N N N N N 35.331 24.396 -7.239  -0.556 0.785  0.148  C12  A1IX1 14 
A1IX1 C13  C10 C 0 1 Y N N N N N 35.441 24.544 -8.642  -1.681 0.950  -0.678 C13  A1IX1 15 
A1IX1 C14  C11 C 0 1 Y N N N N N 34.449 25.152 -9.363  -2.917 1.062  -0.119 C14  A1IX1 16 
A1IX1 C15  C12 C 0 1 N N S N N N 34.505 25.368 -10.858 -4.121 1.240  -1.007 C15  A1IX1 17 
A1IX1 C16  C13 C 0 1 Y N N N N N 35.878 25.610 -11.492 -4.980 0.003  -0.942 C16  A1IX1 18 
A1IX1 C17  C14 C 0 1 Y N N N N N 36.418 26.872 -11.387 -5.649 -0.311 0.226  C17  A1IX1 19 
A1IX1 C18  C15 C 0 1 Y N N N N N 37.656 27.072 -11.971 -6.440 -1.449 0.290  C18  A1IX1 20 
A1IX1 C19  C16 C 0 1 N N N N N N 39.562 28.079 -11.464 -8.162 -2.689 1.361  C19  A1IX1 21 
A1IX1 C20  C17 C 0 1 N N N N N N 40.316 27.361 -12.604 -7.695 -3.877 0.509  C20  A1IX1 22 
A1IX1 C21  C18 C 0 1 Y N N N N N 38.356 26.069 -12.649 -6.561 -2.269 -0.826 C21  A1IX1 23 
A1IX1 C22  C19 C 0 1 Y N N N N N 37.818 24.808 -12.759 -5.887 -1.948 -1.995 C22  A1IX1 24 
A1IX1 C23  C20 C 0 1 Y N N N N N 36.574 24.592 -12.174 -5.099 -0.814 -2.050 C23  A1IX1 25 
A1IX1 C24  C21 C 0 1 N N N N N N 33.717 24.306 -11.635 -4.931 2.449  -0.534 C24  A1IX1 26 
A1IX1 C25  C22 C 0 1 N N N N N N 33.652 24.638 -13.107 -4.114 3.702  -0.715 C25  A1IX1 27 
A1IX1 C26  C23 C 0 1 Y N N N N N 33.317 25.613 -8.719  -3.086 1.015  1.264  C26  A1IX1 28 
A1IX1 C27  C24 C 0 1 Y N N N N N 33.187 25.495 -7.358  -2.019 0.856  2.095  C27  A1IX1 29 
A1IX1 C28  C25 C 0 1 Y N N N N N 34.167 24.881 -6.584  -0.728 0.738  1.554  C28  A1IX1 30 
A1IX1 C29  C26 C 0 1 Y N N N N N 34.026 24.755 -5.201  0.396  0.572  2.382  C29  A1IX1 31 
A1IX1 C30  C27 C 0 1 Y N N N N N 34.990 24.186 -4.458  1.632  0.459  1.826  C30  A1IX1 32 
A1IX1 C7   C28 C 0 1 N N N N N N 38.896 25.855 -8.203  8.985  -1.641 -1.631 C7   A1IX1 33 
A1IX1 C8   C29 C 0 1 N N N N N N 40.193 25.930 -7.374  8.011  -1.628 -0.484 C8   A1IX1 34 
A1IX1 C9   C30 C 0 1 N N N N N N 38.278 22.566 -4.736  4.130  0.220  0.835  C9   A1IX1 35 
A1IX1 O5   O5  O 0 1 N N N N N N 33.964 23.531 -13.815 -4.625 4.893  -0.365 O5   A1IX1 36 
A1IX1 O6   O6  O 0 1 N N N N N N 33.358 25.747 -13.576 -2.999 3.635  -1.175 O6   A1IX1 37 
A1IX1 HN1  H1  H 0 1 N N N N N N 39.900 22.695 -6.909  6.587  -0.103 1.711  HN1  A1IX1 38 
A1IX1 HC2  H2  H 0 1 N N N N N N 41.508 24.876 -6.077  7.806  0.487  -0.863 HC2  A1IX1 39 
A1IX1 H31  H3  H 0 0 N N N N N N 42.505 24.941 -8.268  8.742  1.263  1.215  H3_1 A1IX1 40 
A1IX1 H32  H4  H 0 0 N N N N N N 42.362 23.251 -7.676  8.984  -0.416 1.729  H3_2 A1IX1 41 
A1IX1 H42  H5  H 0 0 N N N N N N 41.995 23.467 -10.113 10.182 0.587  -0.876 H4_2 A1IX1 42 
A1IX1 H41  H6  H 0 0 N N N N N N 40.581 22.783 -9.242  11.011 0.856  0.681  H4_1 A1IX1 43 
A1IX1 H51  H7  H 0 0 N N N N N N 40.738 25.704 -10.146 11.891 -1.184 0.220  H5_1 A1IX1 44 
A1IX1 H52  H8  H 0 0 N N N N N N 40.045 24.388 -11.153 10.382 -1.732 0.971  H5_2 A1IX1 45 
A1IX1 H62  H9  H 0 0 N N N N N N 38.146 25.186 -10.107 11.114 -1.628 -1.965 H6_2 A1IX1 46 
A1IX1 H61  H10 H 0 0 N N N N N N 38.634 23.868 -8.990  10.535 -3.005 -1.013 H6_1 A1IX1 47 
A1IX1 HC11 H11 H 0 0 N N N N N N 37.232 23.412 -6.914  0.879  0.701  -1.464 HC11 A1IX1 48 
A1IX1 HC13 H12 H 0 0 N N N N N N 36.319 24.173 -9.150  -1.566 0.989  -1.751 HC13 A1IX1 49 
A1IX1 HC15 H13 H 0 0 N N N N N N 33.952 26.303 -11.028 -3.794 1.401  -2.034 HC15 A1IX1 50 
A1IX1 HC17 H14 H 0 0 N N N N N N 35.900 27.668 -10.873 -5.555 0.329  1.091  HC17 A1IX1 51 
A1IX1 H191 H15 H 0 0 N N N N N N 39.587 27.456 -10.558 -8.430 -3.036 2.359  H191 A1IX1 52 
A1IX1 H192 H16 H 0 0 N N N N N N 40.044 29.046 -11.257 -9.025 -2.217 0.891  H192 A1IX1 53 
A1IX1 H202 H17 H 0 0 N N N N N N 40.547 28.102 -13.383 -8.503 -4.604 0.417  H202 A1IX1 54 
A1IX1 H201 H18 H 0 0 N N N N N N 41.253 26.956 -12.194 -6.829 -4.346 0.975  H201 A1IX1 55 
A1IX1 HC22 H19 H 0 0 N N N N N N 38.340 24.018 -13.278 -5.978 -2.585 -2.862 HC22 A1IX1 56 
A1IX1 HC23 H20 H 0 0 N N N N N N 36.127 23.611 -12.245 -4.575 -0.566 -2.962 HC23 A1IX1 57 
A1IX1 H242 H21 H 0 0 N N N N N N 34.210 23.331 -11.509 -5.847 2.524  -1.120 H242 A1IX1 58 
A1IX1 H241 H22 H 0 0 N N N N N N 32.694 24.254 -11.234 -5.182 2.328  0.519  H241 A1IX1 59 
A1IX1 HC26 H23 H 0 0 N N N N N N 32.525 26.071 -9.293  -4.077 1.107  1.682  HC26 A1IX1 60 
A1IX1 HC27 H24 H 0 0 N N N N N N 32.304 25.888 -6.876  -2.165 0.822  3.164  HC27 A1IX1 61 
A1IX1 HC29 H25 H 0 0 N N N N N N 33.130 25.120 -4.722  0.279  0.534  3.455  HC29 A1IX1 62 
A1IX1 HC30 H26 H 0 0 N N N N N N 34.871 24.121 -3.387  2.494  0.332  2.465  HC30 A1IX1 63 
A1IX1 H71  H27 H 0 0 N N N N N N 38.698 26.857 -8.610  8.961  -0.669 -2.125 H7_1 A1IX1 64 
A1IX1 H72  H28 H 0 0 N N N N N N 38.079 25.567 -7.525  8.679  -2.405 -2.345 H7_2 A1IX1 65 
A1IX1 H82  H29 H 0 0 N N N N N N 39.969 26.516 -6.470  8.394  -2.245 0.328  H8_2 A1IX1 66 
A1IX1 H81  H30 H 0 0 N N N N N N 40.938 26.464 -7.982  7.047  -2.013 -0.818 H8_1 A1IX1 67 
A1IX1 H91  H31 H 0 0 N N N N N N 38.038 21.869 -5.553  4.175  1.082  1.500  H9_1 A1IX1 68 
A1IX1 H92  H32 H 0 0 N N N N N N 38.808 22.026 -3.937  3.971  -0.684 1.423  H9_2 A1IX1 69 
A1IX1 H1   H33 H 0 1 N N N N N N 33.925 23.727 -14.744 -4.064 5.668  -0.500 H1   A1IX1 70 
# 
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 
A1IX1 C1  C9   SING N N 1  
A1IX1 C1  N1   SING N N 2  
A1IX1 C1  O1   DOUB N N 3  
A1IX1 C10 C11  DOUB Y N 4  
A1IX1 C10 C30  SING Y N 5  
A1IX1 C10 O2   SING N N 6  
A1IX1 C11 C12  SING Y N 7  
A1IX1 C12 C13  DOUB Y N 8  
A1IX1 C12 C28  SING Y N 9  
A1IX1 C13 C14  SING Y N 10 
A1IX1 C14 C15  SING N N 11 
A1IX1 C14 C26  DOUB Y N 12 
A1IX1 C15 C16  SING N N 13 
A1IX1 C15 C24  SING N N 14 
A1IX1 C16 C17  DOUB Y N 15 
A1IX1 C16 C23  SING Y N 16 
A1IX1 C17 C18  SING Y N 17 
A1IX1 C18 C21  DOUB Y N 18 
A1IX1 C18 O3   SING N N 19 
A1IX1 C19 C20  SING N N 20 
A1IX1 C19 O3   SING N N 21 
A1IX1 C2  C3   SING N N 22 
A1IX1 C2  C8   SING N N 23 
A1IX1 C2  N1   SING N N 24 
A1IX1 C20 O4   SING N N 25 
A1IX1 C21 C22  SING Y N 26 
A1IX1 C21 O4   SING N N 27 
A1IX1 C22 C23  DOUB Y N 28 
A1IX1 C24 C25  SING N N 29 
A1IX1 C25 O5   SING N N 30 
A1IX1 C25 O6   DOUB N N 31 
A1IX1 C26 C27  SING Y N 32 
A1IX1 C27 C28  DOUB Y N 33 
A1IX1 C28 C29  SING Y N 34 
A1IX1 C29 C30  DOUB Y N 35 
A1IX1 C3  C4   SING N N 36 
A1IX1 C4  C5   SING N N 37 
A1IX1 C5  C6   SING N N 38 
A1IX1 C6  C7   SING N N 39 
A1IX1 C7  C8   SING N N 40 
A1IX1 C9  O2   SING N N 41 
A1IX1 N1  HN1  SING N N 42 
A1IX1 C2  HC2  SING N N 43 
A1IX1 C3  H31  SING N N 44 
A1IX1 C3  H32  SING N N 45 
A1IX1 C4  H42  SING N N 46 
A1IX1 C4  H41  SING N N 47 
A1IX1 C5  H51  SING N N 48 
A1IX1 C5  H52  SING N N 49 
A1IX1 C6  H62  SING N N 50 
A1IX1 C6  H61  SING N N 51 
A1IX1 C11 HC11 SING N N 52 
A1IX1 C13 HC13 SING N N 53 
A1IX1 C15 HC15 SING N N 54 
A1IX1 C17 HC17 SING N N 55 
A1IX1 C19 H191 SING N N 56 
A1IX1 C19 H192 SING N N 57 
A1IX1 C20 H202 SING N N 58 
A1IX1 C20 H201 SING N N 59 
A1IX1 C22 HC22 SING N N 60 
A1IX1 C23 HC23 SING N N 61 
A1IX1 C24 H242 SING N N 62 
A1IX1 C24 H241 SING N N 63 
A1IX1 C26 HC26 SING N N 64 
A1IX1 C27 HC27 SING N N 65 
A1IX1 C29 HC29 SING N N 66 
A1IX1 C30 HC30 SING N N 67 
A1IX1 C7  H71  SING N N 68 
A1IX1 C7  H72  SING N N 69 
A1IX1 C8  H82  SING N N 70 
A1IX1 C8  H81  SING N N 71 
A1IX1 C9  H91  SING N N 72 
A1IX1 C9  H92  SING N N 73 
A1IX1 O5  H1   SING N N 74 
# 
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 
A1IX1 InChI            InChI                1.06  "InChI=1S/C30H33NO6/c32-29(31-24-5-3-1-2-4-6-24)19-37-25-11-9-20-7-8-21(15-23(20)16-25)26(18-30(33)34)22-10-12-27-28(17-22)36-14-13-35-27/h7-12,15-17,24,26H,1-6,13-14,18-19H2,(H,31,32)(H,33,34)/t26-/m0/s1" 
A1IX1 InChIKey         InChI                1.06  NADCPZSMBZDCAT-SANMLTNESA-N                                                                                                                                                                                   
A1IX1 SMILES_CANONICAL CACTVS               3.385 "OC(=O)C[C@H](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3"                                                                                                                                               
A1IX1 SMILES           CACTVS               3.385 "OC(=O)C[CH](c1ccc2OCCOc2c1)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3"                                                                                                                                                
A1IX1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCCC3)[C@H](CC(=O)O)c4ccc5c(c4)OCCO5"                                                                                                                                           
A1IX1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccc(c2)OCC(=O)NC3CCCCCC3)C(CC(=O)O)c4ccc5c(c4)OCCO5"                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IX1 
_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-(cycloheptylamino)-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 
A1IX1 "Create component" 2025-01-07 PDBE 
A1IX1 "Initial release"  2025-09-03 RCSB 
# 
