data_A1IX4
# 
_chem_comp.id                                    A1IX4 
_chem_comp.name                                  "(3~{S})-3-[7-[2-(cycloheptylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-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                     A1IX4 
_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        9HWT 
_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 
A1IX4 C1   C1  C 0 1 N N N N N N 33.673 24.278 -13.259 4.436   -3.463 -0.785 C1   A1IX4 1  
A1IX4 C3   C2  C 0 1 N N S N N N 34.337 25.001 -11.005 4.284   -0.989 -0.878 C3   A1IX4 2  
A1IX4 C4   C3  C 0 1 Y N N N N N 34.271 24.890 -9.479  3.051   -0.965 -0.011 C4   A1IX4 3  
A1IX4 C6   C4  C 0 1 Y N N N N N 35.141 24.308 -7.295  0.679   -0.760 0.219  C6   A1IX4 4  
A1IX4 N1   N1  N 0 1 N N N N N N 39.681 23.479 -6.362  -6.493  -0.117 0.705  N1   A1IX4 5  
A1IX4 C2   C5  C 0 1 N N N N N N 33.997 23.760 -11.853 5.162   -2.177 -0.481 C2   A1IX4 6  
A1IX4 C11  C6  C 0 1 N N N N N N 40.538 24.581 -6.805  -7.733  0.086  -0.049 C11  A1IX4 7  
A1IX4 C5   C7  C 0 1 Y N N N N N 35.289 24.344 -8.704  1.831   -0.783 -0.586 C5   A1IX4 8  
A1IX4 C14  C8  C 0 1 N N N N N N 41.249 25.338 -9.967  -10.714 1.031  0.128  C14  A1IX4 9  
A1IX4 C7   C9  C 0 1 Y N N N N N 36.120 23.746 -6.469  -0.596  -0.574 -0.339 C7   A1IX4 10 
A1IX4 C8   C10 C 0 1 Y N N N N N 35.950 23.715 -5.083  -1.694  -0.558 0.474  C8   A1IX4 11 
A1IX4 C10  C11 C 0 1 N N N N N N 38.893 23.575 -5.267  -5.311  -0.161 0.059  C10  A1IX4 12 
A1IX4 C16  C12 C 0 1 N N N N N N 38.954 25.640 -8.748  -8.853  1.764  -1.480 C16  A1IX4 13 
A1IX4 C12  C13 C 0 1 N N N N N N 41.747 24.178 -7.690  -8.842  -0.478 0.707  C12  A1IX4 14 
A1IX4 C13  C14 C 0 1 N N N N N N 42.162 25.257 -8.717  -10.183 -0.366 -0.046 C13  A1IX4 15 
A1IX4 C17  C15 C 0 1 N N N N N N 39.660 25.751 -7.366  -7.912  1.594  -0.318 C17  A1IX4 16 
A1IX4 C15  C16 C 0 1 N N N N N N 39.773 24.905 -9.831  -10.314 1.962  -1.032 C15  A1IX4 17 
A1IX4 C18  C17 C 0 1 Y N N N N N 34.791 24.251 -4.503  -1.564  -0.722 1.856  C18  A1IX4 18 
A1IX4 C19  C18 C 0 1 Y N N N N N 33.790 24.811 -5.276  -0.343  -0.904 2.428  C19  A1IX4 19 
A1IX4 C9   C19 C 0 1 N N N N N N 37.997 22.449 -4.773  -4.036  -0.370 0.834  C9   A1IX4 20 
A1IX4 O1   O1  O 0 1 N N N N N N 33.610 25.488 -13.556 3.330   -3.432 -1.268 O1   A1IX4 21 
A1IX4 O2   O2  O 0 1 N N N N N N 36.885 23.181 -4.227  -2.927  -0.378 -0.067 O2   A1IX4 22 
A1IX4 C20  C20 C 0 1 Y N N N N N 33.971 24.858 -6.678  0.807   -0.927 1.621  C20  A1IX4 23 
A1IX4 C21  C21 C 0 1 Y N N N N N 32.990 25.403 -7.494  2.083   -1.119 2.177  C21  A1IX4 24 
A1IX4 C22  C22 C 0 1 Y N N N N N 33.150 25.419 -8.860  3.176   -1.135 1.366  C22  A1IX4 25 
A1IX4 C23  C23 C 0 1 Y N N N N N 35.636 25.792 -11.388 5.055   0.291  -0.689 C23  A1IX4 26 
A1IX4 C24  C24 C 0 1 Y N N N N N 36.643 25.239 -12.227 5.595   0.596  0.546  C24  A1IX4 27 
A1IX4 C25  C25 C 0 1 Y N N N N N 37.779 26.005 -12.518 6.305   1.772  0.722  C25  A1IX4 28 
A1IX4 C26  C26 C 0 1 Y N N N N N 37.966 27.260 -12.006 6.473   2.646  -0.350 C26  A1IX4 29 
A1IX4 C27  C27 C 0 1 Y N N N N N 37.033 27.827 -11.182 5.930   2.334  -1.585 C27  A1IX4 30 
A1IX4 C28  C28 C 0 1 Y N N N N N 35.884 27.098 -10.874 5.227   1.156  -1.754 C28  A1IX4 31 
A1IX4 C29  C29 C 0 1 N N N N N N 34.937 27.836 -9.965  4.642   0.816  -3.101 C29  A1IX4 32 
A1IX4 C30  C30 C 0 1 N N N N N N 39.796 26.729 -13.049 7.823   3.304  1.304  C30  A1IX4 33 
A1IX4 O3   O3  O 0 1 N N N N N N 38.854 24.596 -4.625  -5.274  -0.031 -1.147 O3   A1IX4 34 
A1IX4 O4   O4  O 0 1 N N N N N N 39.135 27.803 -12.420 7.201   3.721  0.074  O4   A1IX4 35 
A1IX4 O5   O5  O 0 1 N N N N N N 38.863 25.696 -13.290 6.927   2.300  1.817  O5   A1IX4 36 
A1IX4 O6   O6  O 0 1 N N N N N N 33.476 23.255 -14.116 5.021   -4.642 -0.522 O6   A1IX4 37 
A1IX4 HC3  H1  H 0 1 N N N N N N 33.530 25.708 -11.248 3.991   -1.087 -1.923 HC3  A1IX4 38 
A1IX4 HN1  H2  H 0 1 N N N N N N 39.678 22.628 -6.886  -6.523  -0.221 1.669  HN1  A1IX4 39 
A1IX4 H21  H3  H 0 0 N N N N N N 33.127 23.236 -11.430 5.381   -2.127 0.586  H2_1 A1IX4 40 
A1IX4 H22  H4  H 0 0 N N N N N N 34.857 23.075 -11.888 6.094   -2.145 -1.046 H2_2 A1IX4 41 
A1IX4 HC11 H5  H 0 0 N N N N N N 40.989 24.990 -5.889  -7.655  -0.435 -1.003 HC11 A1IX4 42 
A1IX4 HC5  H6  H 0 1 N N N N N N 36.181 23.952 -9.170  1.748   -0.656 -1.656 HC5  A1IX4 43 
A1IX4 H141 H7  H 0 0 N N N N N N 41.250 26.386 -10.303 -11.802 0.990  0.187  H141 A1IX4 44 
A1IX4 H142 H8  H 0 0 N N N N N N 41.703 24.704 -10.742 -10.325 1.441  1.060  H142 A1IX4 45 
A1IX4 HC7  H9  H 0 1 N N N N N N 37.016 23.332 -6.907  -0.709  -0.445 -1.406 HC7  A1IX4 46 
A1IX4 H162 H10 H 0 0 N N N N N N 38.744 26.658 -9.109  -8.541  2.632  -2.062 H162 A1IX4 47 
A1IX4 H161 H11 H 0 0 N N N N N N 38.007 25.098 -8.607  -8.796  0.878  -2.112 H161 A1IX4 48 
A1IX4 H121 H12 H 0 0 N N N N N N 42.606 23.978 -7.032  -8.635  -1.530 0.905  H121 A1IX4 49 
A1IX4 H122 H13 H 0 0 N N N N N N 41.484 23.261 -8.238  -8.926  0.049  1.658  H122 A1IX4 50 
A1IX4 H131 H14 H 0 0 N N N N N N 42.144 26.235 -8.214  -10.895 -1.082 0.366  H131 A1IX4 51 
A1IX4 H132 H15 H 0 0 N N N N N N 43.186 25.036 -9.053  -10.027 -0.570 -1.105 H132 A1IX4 52 
A1IX4 H171 H16 H 0 0 N N N N N N 38.867 25.928 -6.625  -8.331  2.076  0.566  H171 A1IX4 53 
A1IX4 H172 H17 H 0 0 N N N N N N 40.315 26.633 -7.421  -6.947  2.040  -0.559 H172 A1IX4 54 
A1IX4 H152 H18 H 0 0 N N N N N N 39.281 25.075 -10.800 -10.970 1.770  -1.881 H152 A1IX4 55 
A1IX4 H151 H19 H 0 0 N N N N N N 39.757 23.831 -9.595  -10.447 2.996  -0.715 H151 A1IX4 56 
A1IX4 HC18 H20 H 0 0 N N N N N N 34.678 24.226 -3.429  -2.446  -0.705 2.479  HC18 A1IX4 57 
A1IX4 HC19 H21 H 0 0 N N N N N N 32.893 25.203 -4.820  -0.258  -1.030 3.497  HC19 A1IX4 58 
A1IX4 H91  H22 H 0 0 N N N N N N 38.498 21.846 -4.001  -3.912  0.438  1.555  H9_1 A1IX4 59 
A1IX4 H92  H23 H 0 0 N N N N N N 37.680 21.796 -5.600  -4.083  -1.323 1.360  H9_2 A1IX4 60 
A1IX4 HC21 H24 H 0 0 N N N N N N 32.095 25.817 -7.054  2.197   -1.247 3.243  HC21 A1IX4 61 
A1IX4 HC22 H25 H 0 0 N N N N N N 32.376 25.859 -9.471  4.156   -1.283 1.797  HC22 A1IX4 62 
A1IX4 HC24 H26 H 0 0 N N N N N N 36.533 24.244 -12.633 5.463   -0.083 1.375  HC24 A1IX4 63 
A1IX4 HC27 H27 H 0 0 N N N N N N 37.183 28.818 -10.779 6.058   3.010  -2.418 HC27 A1IX4 64 
A1IX4 H292 H28 H 0 0 N N N N N N 35.181 27.608 -8.917  3.597   1.125  -3.131 H292 A1IX4 65 
A1IX4 H293 H29 H 0 0 N N N N N N 35.033 28.918 -10.136 5.197   1.338  -3.880 H293 A1IX4 66 
A1IX4 H291 H30 H 0 0 N N N N N N 33.905 27.521 -10.178 4.708   -0.259 -3.265 H291 A1IX4 67 
A1IX4 H302 H31 H 0 0 N N N N N N 40.226 27.068 -14.003 8.806   2.876  1.110  H302 A1IX4 68 
A1IX4 H301 H32 H 0 0 N N N N N N 40.599 26.356 -12.396 7.900   4.141  1.997  H301 A1IX4 69 
A1IX4 H1   H33 H 0 1 N N N N N N 33.282 23.598 -14.980 4.518   -5.439 -0.738 H1   A1IX4 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 
A1IX4 C1  O1   DOUB N N 1  
A1IX4 C1  C2   SING N N 2  
A1IX4 C1  O6   SING N N 3  
A1IX4 N1  C10  SING N N 4  
A1IX4 N1  C11  SING N N 5  
A1IX4 C2  C3   SING N N 6  
A1IX4 O2  C8   SING N N 7  
A1IX4 O2  C9   SING N N 8  
A1IX4 C3  C4   SING N N 9  
A1IX4 C3  C23  SING N N 10 
A1IX4 O3  C10  DOUB N N 11 
A1IX4 C4  C5   DOUB Y N 12 
A1IX4 C4  C22  SING Y N 13 
A1IX4 O4  C26  SING N N 14 
A1IX4 O4  C30  SING N N 15 
A1IX4 C5  C6   SING Y N 16 
A1IX4 O5  C25  SING N N 17 
A1IX4 O5  C30  SING N N 18 
A1IX4 C6  C7   DOUB Y N 19 
A1IX4 C6  C20  SING Y N 20 
A1IX4 C7  C8   SING Y N 21 
A1IX4 C8  C18  DOUB Y N 22 
A1IX4 C9  C10  SING N N 23 
A1IX4 C11 C12  SING N N 24 
A1IX4 C11 C17  SING N N 25 
A1IX4 C12 C13  SING N N 26 
A1IX4 C13 C14  SING N N 27 
A1IX4 C14 C15  SING N N 28 
A1IX4 C15 C16  SING N N 29 
A1IX4 C16 C17  SING N N 30 
A1IX4 C18 C19  SING Y N 31 
A1IX4 C19 C20  DOUB Y N 32 
A1IX4 C20 C21  SING Y N 33 
A1IX4 C21 C22  DOUB Y N 34 
A1IX4 C23 C24  DOUB Y N 35 
A1IX4 C23 C28  SING Y N 36 
A1IX4 C24 C25  SING Y N 37 
A1IX4 C25 C26  DOUB Y N 38 
A1IX4 C26 C27  SING Y N 39 
A1IX4 C27 C28  DOUB Y N 40 
A1IX4 C28 C29  SING N N 41 
A1IX4 C3  HC3  SING N N 42 
A1IX4 N1  HN1  SING N N 43 
A1IX4 C2  H21  SING N N 44 
A1IX4 C2  H22  SING N N 45 
A1IX4 C11 HC11 SING N N 46 
A1IX4 C5  HC5  SING N N 47 
A1IX4 C14 H141 SING N N 48 
A1IX4 C14 H142 SING N N 49 
A1IX4 C7  HC7  SING N N 50 
A1IX4 C16 H162 SING N N 51 
A1IX4 C16 H161 SING N N 52 
A1IX4 C12 H121 SING N N 53 
A1IX4 C12 H122 SING N N 54 
A1IX4 C13 H131 SING N N 55 
A1IX4 C13 H132 SING N N 56 
A1IX4 C17 H171 SING N N 57 
A1IX4 C17 H172 SING N N 58 
A1IX4 C15 H152 SING N N 59 
A1IX4 C15 H151 SING N N 60 
A1IX4 C18 HC18 SING N N 61 
A1IX4 C19 HC19 SING N N 62 
A1IX4 C9  H91  SING N N 63 
A1IX4 C9  H92  SING N N 64 
A1IX4 C21 HC21 SING N N 65 
A1IX4 C22 HC22 SING N N 66 
A1IX4 C24 HC24 SING N N 67 
A1IX4 C27 HC27 SING N N 68 
A1IX4 C29 H292 SING N N 69 
A1IX4 C29 H293 SING N N 70 
A1IX4 C29 H291 SING N N 71 
A1IX4 C30 H302 SING N N 72 
A1IX4 C30 H301 SING N N 73 
A1IX4 O6  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 
A1IX4 InChI            InChI                1.06  "InChI=1S/C30H33NO6/c1-19-12-27-28(37-18-36-27)15-25(19)26(16-30(33)34)21-9-8-20-10-11-24(14-22(20)13-21)35-17-29(32)31-23-6-4-2-3-5-7-23/h8-15,23,26H,2-7,16-18H2,1H3,(H,31,32)(H,33,34)/t26-/m0/s1" 
A1IX4 InChIKey         InChI                1.06  JHYRYAHHYMGUFW-SANMLTNESA-N                                                                                                                                                                           
A1IX4 SMILES_CANONICAL CACTVS               3.385 "Cc1cc2OCOc2cc1[C@@H](CC(O)=O)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3"                                                                                                                                      
A1IX4 SMILES           CACTVS               3.385 "Cc1cc2OCOc2cc1[CH](CC(O)=O)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3"                                                                                                                                        
A1IX4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1[C@@H](CC(=O)O)c3ccc4ccc(cc4c3)OCC(=O)NC5CCCCCC5)OCO2"                                                                                                                                    
A1IX4 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C(CC(=O)O)c3ccc4ccc(cc4c3)OCC(=O)NC5CCCCCC5)OCO2"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IX4 
_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-(6-methyl-1,3-benzodioxol-5-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 
A1IX4 "Create component" 2025-01-07 PDBE 
A1IX4 "Initial release"  2025-09-03 RCSB 
# 
