data_A1IX2
# 
_chem_comp.id                                    A1IX2 
_chem_comp.name                                  "1-[3-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]phenyl]piperidine-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 N2 O4" 
_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                        360.447 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IX2 
_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        9HWR 
_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 
A1IX2 C1   C1  C 0 1 N N N N N N 38.561 23.912 -5.213  3.604  0.026  0.135  C1   A1IX2 1  
A1IX2 C2   C2  C 0 1 N N N N N N 37.487 22.912 -4.880  2.431  0.971  0.152  C2   A1IX2 2  
A1IX2 C3   C3  C 0 1 Y N N N N N 35.516 24.185 -5.135  0.060  0.938  -0.025 C3   A1IX2 3  
A1IX2 C4   C4  C 0 1 Y N N N N N 35.647 24.304 -6.511  -1.151 0.283  -0.185 C4   A1IX2 4  
A1IX2 C5   C5  C 0 1 Y N N N N N 34.684 24.986 -7.249  -2.334 1.008  -0.188 C5   A1IX2 5  
A1IX2 C6   C6  C 0 1 N N N N N N 35.548 26.278 -9.099  -4.674 1.304  -0.320 C6   A1IX2 6  
A1IX2 C7   C7  C 0 1 N N N N N N 35.724 26.337 -10.612 -5.978 0.572  -0.642 C7   A1IX2 7  
A1IX2 C8   C8  C 0 1 N N N N N N 34.416 26.179 -11.337 -6.204 -0.537 0.389  C8   A1IX2 8  
A1IX2 N1   N1  N 0 1 N N N N N N 34.790 25.116 -8.635  -3.557 0.352  -0.348 N1   A1IX2 9  
A1IX2 O1   O1  O 0 1 N N N N N N 38.760 24.861 -4.478  3.422  -1.164 -0.012 O1   A1IX2 10 
A1IX2 C10  C9  C 0 1 N N N N N N 33.688 24.937 -10.850 -5.004 -1.489 0.374  C10  A1IX2 11 
A1IX2 C11  C10 C 0 1 N N N N N N 33.512 24.969 -9.366  -3.727 -0.697 0.666  C11  A1IX2 12 
A1IX2 C12  C11 C 0 1 Y N N N N N 33.578 25.542 -6.588  -2.302 2.388  -0.030 C12  A1IX2 13 
A1IX2 C13  C12 C 0 1 Y N N N N N 33.494 25.420 -5.223  -1.093 3.038  0.128  C13  A1IX2 14 
A1IX2 C14  C13 C 0 1 Y N N N N N 34.419 24.755 -4.486  0.086  2.317  0.131  C14  A1IX2 15 
A1IX2 C15  C14 C 0 1 N N N N N N 40.310 24.525 -6.862  5.997  -0.415 0.263  C15  A1IX2 16 
A1IX2 C16  C15 C 0 1 N N N N N N 39.734 25.754 -7.536  7.165  0.209  1.031  C16  A1IX2 17 
A1IX2 C17  C16 C 0 1 N N N N N N 40.861 26.686 -7.985  8.356  -0.751 1.014  C17  A1IX2 18 
A1IX2 C18  C17 C 0 1 N N N N N N 41.798 25.967 -8.908  8.780  -1.014 -0.432 C18  A1IX2 19 
A1IX2 C19  C18 C 0 1 N N N N N N 42.351 24.701 -8.293  7.612  -1.637 -1.200 C19  A1IX2 20 
A1IX2 C20  C19 C 0 1 N N N N N N 41.239 23.766 -7.796  6.420  -0.678 -1.184 C20  A1IX2 21 
A1IX2 C9   C20 C 0 1 N N N N N N 34.590 26.096 -12.848 -7.456 -1.301 0.042  C9   A1IX2 22 
A1IX2 N2   N2  N 0 1 N N N N N N 39.238 23.680 -6.335  4.856  0.504  0.279  N2   A1IX2 23 
A1IX2 O2   O2  O 0 1 N N N N N N 36.351 23.529 -4.298  1.220  0.231  -0.017 O2   A1IX2 24 
A1IX2 O3   O3  O 0 1 N N N N N N 33.596 26.270 -13.485 -8.103 -0.990 -0.930 O3   A1IX2 25 
A1IX2 O4   O4  O 0 1 N N N N N N 35.724 25.840 -13.332 -7.852 -2.325 0.813  O4   A1IX2 26 
A1IX2 H21  H1  H 0 0 N N N N N N 37.179 22.400 -5.804  2.403  1.500  1.104  H2_1 A1IX2 27 
A1IX2 H22  H2  H 0 0 N N N N N N 37.894 22.176 -4.171  2.532  1.691  -0.661 H2_2 A1IX2 28 
A1IX2 HC4  H3  H 0 1 N N N N N N 36.498 23.866 -7.011  -1.173 -0.790 -0.308 HC4  A1IX2 29 
A1IX2 H62  H4  H 0 0 N N N N N N 35.020 27.187 -8.776  -4.503 2.086  -1.060 H6_2 A1IX2 30 
A1IX2 H61  H5  H 0 0 N N N N N N 36.545 26.249 -8.635  -4.744 1.752  0.671  H6_1 A1IX2 31 
A1IX2 H72  H6  H 0 0 N N N N N N 36.164 27.309 -10.881 -6.809 1.277  -0.606 H7_2 A1IX2 32 
A1IX2 H71  H7  H 0 0 N N N N N N 36.402 25.529 -10.923 -5.914 0.135  -1.639 H7_1 A1IX2 33 
A1IX2 HC8  H8  H 0 1 N N N N N N 33.788 27.054 -11.113 -6.308 -0.097 1.381  HC8  A1IX2 34 
A1IX2 H101 H9  H 0 0 N N N N N N 32.699 24.888 -11.329 -5.139 -2.257 1.135  H101 A1IX2 35 
A1IX2 H102 H10 H 0 0 N N N N N N 34.272 24.046 -11.124 -4.924 -1.958 -0.607 H102 A1IX2 36 
A1IX2 H111 H11 H 0 0 N N N N N N 33.033 24.031 -9.050  -2.869 -1.369 0.642  H111 A1IX2 37 
A1IX2 H112 H12 H 0 0 N N N N N N 32.861 25.818 -9.108  -3.802 -0.239 1.653  H112 A1IX2 38 
A1IX2 HC12 H13 H 0 0 N N N N N N 32.807 26.056 -7.143  -3.222 2.954  -0.032 HC12 A1IX2 39 
A1IX2 HC13 H14 H 0 0 N N N N N N 32.656 25.873 -4.714  -1.069 4.111  0.250  HC13 A1IX2 40 
A1IX2 HC14 H15 H 0 0 N N N N N N 34.309 24.668 -3.415  1.030  2.828  0.256  HC14 A1IX2 41 
A1IX2 HC15 H16 H 0 0 N N N N N N 40.916 24.872 -6.012  5.713  -1.355 0.735  HC15 A1IX2 42 
A1IX2 H161 H17 H 0 0 N N N N N N 39.146 25.446 -8.413  7.449  1.149  0.559  H161 A1IX2 43 
A1IX2 H162 H18 H 0 0 N N N N N N 39.083 26.286 -6.827  6.863  0.396  2.061  H162 A1IX2 44 
A1IX2 H171 H19 H 0 0 N N N N N N 40.429 27.551 -8.509  9.188  -0.307 1.561  H171 A1IX2 45 
A1IX2 H172 H20 H 0 0 N N N N N N 41.418 27.033 -7.102  8.072  -1.691 1.486  H172 A1IX2 46 
A1IX2 H181 H21 H 0 0 N N N N N N 41.256 25.705 -9.829  9.064  -0.073 -0.904 H181 A1IX2 47 
A1IX2 H182 H22 H 0 0 N N N N N N 42.636 26.636 -9.153  9.628  -1.697 -0.444 H182 A1IX2 48 
A1IX2 H192 H23 H 0 0 N N N N N N 42.948 24.171 -9.049  7.913  -1.824 -2.230 H192 A1IX2 49 
A1IX2 H191 H24 H 0 0 N N N N N N 42.993 24.971 -7.442  7.328  -2.578 -0.728 H191 A1IX2 50 
A1IX2 H202 H25 H 0 0 N N N N N N 41.688 22.919 -7.256  5.589  -1.122 -1.730 H202 A1IX2 51 
A1IX2 H201 H26 H 0 0 N N N N N N 40.666 23.390 -8.656  6.705  0.263  -1.655 H201 A1IX2 52 
A1IX2 HN2  H27 H 0 1 N N N N N N 38.995 22.864 -6.859  5.002  1.456  0.393  HN2  A1IX2 53 
A1IX2 H1   H28 H 0 1 N N N N N N 35.664 25.807 -14.280 -8.662 -2.784 0.550  H1   A1IX2 54 
# 
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 
A1IX2 C1  C2   SING N N 1  
A1IX2 C1  N2   SING N N 2  
A1IX2 C1  O1   DOUB N N 3  
A1IX2 N1  C6   SING N N 4  
A1IX2 N1  C11  SING N N 5  
A1IX2 N1  C5   SING N N 6  
A1IX2 C2  O2   SING N N 7  
A1IX2 N2  C15  SING N N 8  
A1IX2 O2  C3   SING N N 9  
A1IX2 C3  C4   DOUB Y N 10 
A1IX2 C3  C14  SING Y N 11 
A1IX2 O3  C9   DOUB N N 12 
A1IX2 C4  C5   SING Y N 13 
A1IX2 O4  C9   SING N N 14 
A1IX2 C5  C12  DOUB Y N 15 
A1IX2 C6  C7   SING N N 16 
A1IX2 C7  C8   SING N N 17 
A1IX2 C8  C9   SING N N 18 
A1IX2 C8  C10  SING N N 19 
A1IX2 C10 C11  SING N N 20 
A1IX2 C12 C13  SING Y N 21 
A1IX2 C13 C14  DOUB Y N 22 
A1IX2 C15 C16  SING N N 23 
A1IX2 C15 C20  SING N N 24 
A1IX2 C16 C17  SING N N 25 
A1IX2 C17 C18  SING N N 26 
A1IX2 C18 C19  SING N N 27 
A1IX2 C19 C20  SING N N 28 
A1IX2 C2  H21  SING N N 29 
A1IX2 C2  H22  SING N N 30 
A1IX2 C4  HC4  SING N N 31 
A1IX2 C6  H62  SING N N 32 
A1IX2 C6  H61  SING N N 33 
A1IX2 C7  H72  SING N N 34 
A1IX2 C7  H71  SING N N 35 
A1IX2 C8  HC8  SING N N 36 
A1IX2 C10 H101 SING N N 37 
A1IX2 C10 H102 SING N N 38 
A1IX2 C11 H111 SING N N 39 
A1IX2 C11 H112 SING N N 40 
A1IX2 C12 HC12 SING N N 41 
A1IX2 C13 HC13 SING N N 42 
A1IX2 C14 HC14 SING N N 43 
A1IX2 C15 HC15 SING N N 44 
A1IX2 C16 H161 SING N N 45 
A1IX2 C16 H162 SING N N 46 
A1IX2 C17 H171 SING N N 47 
A1IX2 C17 H172 SING N N 48 
A1IX2 C18 H181 SING N N 49 
A1IX2 C18 H182 SING N N 50 
A1IX2 C19 H192 SING N N 51 
A1IX2 C19 H191 SING N N 52 
A1IX2 C20 H202 SING N N 53 
A1IX2 C20 H201 SING N N 54 
A1IX2 N2  HN2  SING N N 55 
A1IX2 O4  H1   SING N N 56 
# 
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 
A1IX2 InChI            InChI                1.06  "InChI=1S/C20H28N2O4/c23-19(21-16-5-2-1-3-6-16)14-26-18-8-4-7-17(13-18)22-11-9-15(10-12-22)20(24)25/h4,7-8,13,15-16H,1-3,5-6,9-12,14H2,(H,21,23)(H,24,25)" 
A1IX2 InChIKey         InChI                1.06  RZWMVPTXUFEHRU-UHFFFAOYSA-N                                                                                                                                
A1IX2 SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1CCN(CC1)c2cccc(OCC(=O)NC3CCCCC3)c2"                                                                                                               
A1IX2 SMILES           CACTVS               3.385 "OC(=O)C1CCN(CC1)c2cccc(OCC(=O)NC3CCCCC3)c2"                                                                                                               
A1IX2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OCC(=O)NC2CCCCC2)N3CCC(CC3)C(=O)O"                                                                                                             
A1IX2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OCC(=O)NC2CCCCC2)N3CCC(CC3)C(=O)O"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IX2 
_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        "1-[3-[2-(cyclohexylamino)-2-oxidanylidene-ethoxy]phenyl]piperidine-4-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 
A1IX2 "Create component" 2025-01-07 PDBE 
A1IX2 "Initial release"  2025-09-03 RCSB 
# 
