data_A1LXO
# 
_chem_comp.id                                    A1LXO 
_chem_comp.name                                  "3-[2-azanyl-5-[2-cyclohexylethyl-[3-(4-methylphenoxy)propyl]amino]phenyl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H38 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-03 
_chem_comp.pdbx_modified_date                    2024-02-09 
_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                        438.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LXO 
_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        8Y0S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LXO N1  N1  N 0 1 N N N N N N -23.127 -1.276 6.863  -3.627 4.086  1.329  N1  A1LXO 1  
A1LXO C4  C1  C 0 1 Y N N N N N -22.995 -0.314 7.780  -3.043 2.954  0.748  C4  A1LXO 2  
A1LXO C5  C2  C 0 1 Y N N N N N -21.530 1.219  8.884  -1.122 1.846  -0.164 C5  A1LXO 3  
A1LXO C6  C3  C 0 1 Y N N N N N -21.744 0.231  7.959  -1.697 2.963  0.409  C6  A1LXO 4  
A1LXO C7  C4  C 0 1 N N N N N N -20.693 -0.188 7.233  -0.863 4.192  0.667  C7  A1LXO 5  
A1LXO C8  C5  C 0 1 N N N N N N -20.066 1.005  6.548  -1.109 5.217  -0.442 C8  A1LXO 6  
A1LXO C10 C6  C 0 1 N N N N N N -22.036 3.737  9.603  0.112  -0.405 -1.351 C10 A1LXO 7  
A1LXO C13 C7  C 0 1 N N N N N N -21.833 0.698  12.116 -2.062 -2.531 -0.019 C13 A1LXO 8  
A1LXO C15 C8  C 0 1 N N N N N N -19.526 -0.374 12.185 -2.754 -4.754 0.886  C15 A1LXO 9  
A1LXO C17 C9  C 0 1 N N N N N N -18.480 -1.105 13.038 -3.600 -6.002 0.624  C17 A1LXO 10 
A1LXO C20 C10 C 0 1 N N N N N N -25.552 10.544 4.662  8.787  -1.575 -0.156 C20 A1LXO 11 
A1LXO C21 C11 C 0 1 Y N N N N N -25.015 9.295  4.993  7.293  -1.518 0.035  C21 A1LXO 12 
A1LXO C22 C12 C 0 1 Y N N N N N -25.149 8.184  4.146  6.482  -1.080 -0.996 C22 A1LXO 13 
A1LXO C24 C13 C 0 1 Y N N N N N -23.884 6.803  5.727  4.551  -1.413 0.385  C24 A1LXO 14 
A1LXO C26 C14 C 0 1 N N N N N N -22.933 4.027  8.321  0.944  -0.905 -0.169 C26 A1LXO 15 
A1LXO C1  C15 C 0 1 Y N N N N N -23.762 7.916  6.553  5.366  -1.857 1.415  C1  A1LXO 16 
A1LXO C11 C16 C 0 1 N N N N N N -21.415 2.057  11.452 -2.118 -1.610 -1.240 C11 A1LXO 17 
A1LXO C12 C17 C 0 1 Y N N N N N -24.320 9.146  6.192  6.735  -1.908 1.238  C12 A1LXO 18 
A1LXO C14 C18 C 0 1 N N N N N N -20.772 -0.040 13.001 -2.909 -3.778 -0.281 C14 A1LXO 19 
A1LXO C16 C19 C 0 1 N N N N N N -20.347 0.791  14.209 -4.379 -3.377 -0.419 C16 A1LXO 20 
A1LXO C18 C20 C 0 1 N N N N N N -19.298 0.045  15.058 -5.226 -4.624 -0.681 C18 A1LXO 21 
A1LXO C19 C21 C 0 1 N N N N N N -18.058 -0.247 14.216 -5.070 -5.601 0.486  C19 A1LXO 22 
A1LXO C2  C22 C 0 1 Y N N N N N -23.887 1.136  9.477  -3.236 0.704  -0.059 C2  A1LXO 23 
A1LXO C23 C23 C 0 1 Y N N N N N -24.597 6.951  4.522  5.112  -1.027 -0.824 C23 A1LXO 24 
A1LXO C25 C24 C 0 1 N N N N N N -22.441 5.231  7.462  2.426  -0.893 -0.548 C25 A1LXO 25 
A1LXO C27 C25 C 0 1 Y N N N N N -22.615 1.659  9.643  -1.890 0.714  -0.402 C27 A1LXO 26 
A1LXO C3  C26 C 0 1 Y N N N N N -24.049 0.160  8.524  -3.811 1.820  0.514  C3  A1LXO 27 
A1LXO C9  C27 C 0 1 N N N N N N -20.911 1.904  5.616  -0.276 6.446  -0.184 C9  A1LXO 28 
A1LXO N2  N2  N 0 1 N N N N N N -22.466 2.618  10.521 -1.308 -0.416 -0.989 N2  A1LXO 29 
A1LXO O1  O1  O 0 1 N N N N N N -23.291 5.405  6.128  3.204  -1.361 0.557  O1  A1LXO 30 
A1LXO O2  O2  O 0 1 N N N N N N -20.268 2.503  4.728  0.442  6.496  0.787  O2  A1LXO 31 
A1LXO O3  O3  O 0 1 N N N N N N -22.127 2.061  5.841  -0.330 7.484  -1.033 O3  A1LXO 32 
A1LXO H1  H1  H 0 1 N N N N N N -24.079 -1.582 6.835  -3.090 4.877  1.496  H1  A1LXO 33 
A1LXO H2  H2  H 0 1 N N N N N N -22.865 -0.920 5.966  -4.568 4.082  1.562  H2  A1LXO 34 
A1LXO H3  H3  H 0 1 N N N N N N -20.548 1.646  9.022  -0.075 1.855  -0.431 H3  A1LXO 35 
A1LXO H4  H4  H 0 1 N N N N N N -21.031 -0.912 6.477  -1.140 4.623  1.629  H4  A1LXO 36 
A1LXO H5  H5  H 0 1 N N N N N N -19.954 -0.665 7.894  0.192  3.918  0.682  H5  A1LXO 37 
A1LXO H6  H6  H 0 1 N N N N N N -19.231 0.620  5.944  -0.833 4.785  -1.403 H6  A1LXO 38 
A1LXO H7  H7  H 0 1 N N N N N N -19.673 1.655  7.343  -2.164 5.490  -0.456 H7  A1LXO 39 
A1LXO H8  H8  H 0 1 N N N N N N -21.022 3.500  9.248  0.414  0.612  -1.604 H8  A1LXO 40 
A1LXO H9  H9  H 0 1 N N N N N N -22.009 4.660  10.201 0.272  -1.056 -2.210 H9  A1LXO 41 
A1LXO H10 H10 H 0 1 N N N N N N -22.708 0.899  12.752 -1.030 -2.825 0.167  H10 A1LXO 42 
A1LXO H11 H11 H 0 1 N N N N N N -22.119 0.011  11.306 -2.452 -2.003 0.852  H11 A1LXO 43 
A1LXO H12 H12 H 0 1 N N N N N N -19.813 -1.018 11.340 -3.087 -4.276 1.807  H12 A1LXO 44 
A1LXO H13 H13 H 0 1 N N N N N N -19.087 0.559  11.802 -1.706 -5.040 0.984  H13 A1LXO 45 
A1LXO H14 H14 H 0 1 N N N N N N -18.911 -2.045 13.412 -3.266 -6.480 -0.297 H14 A1LXO 46 
A1LXO H15 H15 H 0 1 N N N N N N -17.599 -1.327 12.418 -3.490 -6.697 1.456  H15 A1LXO 47 
A1LXO H16 H16 H 0 1 N N N N N N -26.577 10.618 5.053  9.065  -2.552 -0.552 H16 A1LXO 48 
A1LXO H17 H17 H 0 1 N N N N N N -24.933 11.338 5.105  9.094  -0.798 -0.856 H17 A1LXO 49 
A1LXO H18 H18 H 0 1 N N N N N N -25.568 10.658 3.568  9.281  -1.417 0.803  H18 A1LXO 50 
A1LXO H19 H19 H 0 1 N N N N N N -25.675 8.278  3.208  6.920  -0.780 -1.936 H19 A1LXO 51 
A1LXO H20 H20 H 0 1 N N N N N N -23.959 4.238  8.657  0.783  -0.254 0.690  H20 A1LXO 52 
A1LXO H21 H21 H 0 1 N N N N N N -22.933 3.127  7.688  0.641  -1.922 0.084  H21 A1LXO 53 
A1LXO H22 H22 H 0 1 N N N N N N -23.228 7.828  7.488  4.931  -2.162 2.356  H22 A1LXO 54 
A1LXO H23 H23 H 0 1 N N N N N N -20.491 1.895  10.878 -1.729 -2.137 -2.111 H23 A1LXO 55 
A1LXO H24 H24 H 0 1 N N N N N N -21.227 2.791  12.249 -3.151 -1.316 -1.426 H24 A1LXO 56 
A1LXO H25 H25 H 0 1 N N N N N N -24.211 9.994  6.852  7.370  -2.255 2.040  H25 A1LXO 57 
A1LXO H26 H26 H 0 1 N N N N N N -21.219 -0.979 13.360 -2.575 -4.256 -1.202 H26 A1LXO 58 
A1LXO H27 H27 H 0 1 N N N N N N -19.915 1.740  13.858 -4.713 -2.898 0.502  H27 A1LXO 59 
A1LXO H28 H28 H 0 1 N N N N N N -21.230 0.998  14.831 -4.490 -2.681 -1.250 H28 A1LXO 60 
A1LXO H29 H29 H 0 1 N N N N N N -19.015 0.669  15.919 -6.273 -4.338 -0.779 H29 A1LXO 61 
A1LXO H30 H30 H 0 1 N N N N N N -19.726 -0.903 15.417 -4.892 -5.103 -1.602 H30 A1LXO 62 
A1LXO H31 H31 H 0 1 N N N N N N -17.314 -0.785 14.822 -5.673 -6.489 0.299  H31 A1LXO 63 
A1LXO H32 H32 H 0 1 N N N N N N -17.623 0.696  13.854 -5.404 -5.122 1.407  H32 A1LXO 64 
A1LXO H33 H33 H 0 1 N N N N N N -24.718 1.482  10.073 -3.833 -0.177 -0.244 H33 A1LXO 65 
A1LXO H34 H34 H 0 1 N N N N N N -24.721 6.097  3.873  4.479  -0.684 -1.629 H34 A1LXO 66 
A1LXO H35 H35 H 0 1 N N N N N N -21.388 5.066  7.192  2.587  -1.544 -1.407 H35 A1LXO 67 
A1LXO H36 H36 H 0 1 N N N N N N -22.527 6.151  8.059  2.728  0.123  -0.800 H36 A1LXO 68 
A1LXO H37 H37 H 0 1 N N N N N N -25.035 -0.247 8.354  -4.857 1.812  0.781  H37 A1LXO 69 
A1LXO H38 H38 H 0 1 N N N N N N -22.481 2.702  5.236  0.223  8.250  -0.825 H38 A1LXO 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 
A1LXO C22 C23 DOUB Y N 1  
A1LXO C22 C21 SING Y N 2  
A1LXO C23 C24 SING Y N 3  
A1LXO C20 C21 SING N N 4  
A1LXO O2  C9  DOUB N N 5  
A1LXO C21 C12 DOUB Y N 6  
A1LXO C9  O3  SING N N 7  
A1LXO C9  C8  SING N N 8  
A1LXO C24 O1  SING N N 9  
A1LXO C24 C1  DOUB Y N 10 
A1LXO O1  C25 SING N N 11 
A1LXO C12 C1  SING Y N 12 
A1LXO C8  C7  SING N N 13 
A1LXO N1  C4  SING N N 14 
A1LXO C7  C6  SING N N 15 
A1LXO C25 C26 SING N N 16 
A1LXO C4  C6  DOUB Y N 17 
A1LXO C4  C3  SING Y N 18 
A1LXO C6  C5  SING Y N 19 
A1LXO C26 C10 SING N N 20 
A1LXO C3  C2  DOUB Y N 21 
A1LXO C5  C27 DOUB Y N 22 
A1LXO C2  C27 SING Y N 23 
A1LXO C10 N2  SING N N 24 
A1LXO C27 N2  SING N N 25 
A1LXO N2  C11 SING N N 26 
A1LXO C11 C13 SING N N 27 
A1LXO C13 C14 SING N N 28 
A1LXO C15 C14 SING N N 29 
A1LXO C15 C17 SING N N 30 
A1LXO C14 C16 SING N N 31 
A1LXO C17 C19 SING N N 32 
A1LXO C16 C18 SING N N 33 
A1LXO C19 C18 SING N N 34 
A1LXO N1  H1  SING N N 35 
A1LXO N1  H2  SING N N 36 
A1LXO C5  H3  SING N N 37 
A1LXO C7  H4  SING N N 38 
A1LXO C7  H5  SING N N 39 
A1LXO C8  H6  SING N N 40 
A1LXO C8  H7  SING N N 41 
A1LXO C10 H8  SING N N 42 
A1LXO C10 H9  SING N N 43 
A1LXO C13 H10 SING N N 44 
A1LXO C13 H11 SING N N 45 
A1LXO C15 H12 SING N N 46 
A1LXO C15 H13 SING N N 47 
A1LXO C17 H14 SING N N 48 
A1LXO C17 H15 SING N N 49 
A1LXO C20 H16 SING N N 50 
A1LXO C20 H17 SING N N 51 
A1LXO C20 H18 SING N N 52 
A1LXO C22 H19 SING N N 53 
A1LXO C26 H20 SING N N 54 
A1LXO C26 H21 SING N N 55 
A1LXO C1  H22 SING N N 56 
A1LXO C11 H23 SING N N 57 
A1LXO C11 H24 SING N N 58 
A1LXO C12 H25 SING N N 59 
A1LXO C14 H26 SING N N 60 
A1LXO C16 H27 SING N N 61 
A1LXO C16 H28 SING N N 62 
A1LXO C18 H29 SING N N 63 
A1LXO C18 H30 SING N N 64 
A1LXO C19 H31 SING N N 65 
A1LXO C19 H32 SING N N 66 
A1LXO C2  H33 SING N N 67 
A1LXO C23 H34 SING N N 68 
A1LXO C25 H35 SING N N 69 
A1LXO C25 H36 SING N N 70 
A1LXO C3  H37 SING N N 71 
A1LXO O3  H38 SING N N 72 
# 
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 
A1LXO InChI            InChI                1.06  "InChI=1S/C27H38N2O3/c1-21-8-12-25(13-9-21)32-19-5-17-29(18-16-22-6-3-2-4-7-22)24-11-14-26(28)23(20-24)10-15-27(30)31/h8-9,11-14,20,22H,2-7,10,15-19,28H2,1H3,(H,30,31)" 
A1LXO InChIKey         InChI                1.06  HZQMXFAGAHDOBZ-UHFFFAOYSA-N                                                                                                                                              
A1LXO SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(OCCCN(CCC2CCCCC2)c3ccc(N)c(CCC(O)=O)c3)cc1"                                                                                                                      
A1LXO SMILES           CACTVS               3.385 "Cc1ccc(OCCCN(CCC2CCCCC2)c3ccc(N)c(CCC(O)=O)c3)cc1"                                                                                                                      
A1LXO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)OCCCN(CCC2CCCCC2)c3ccc(c(c3)CCC(=O)O)N"                                                                                                                      
A1LXO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)OCCCN(CCC2CCCCC2)c3ccc(c(c3)CCC(=O)O)N"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1LXO 
_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-[2-azanyl-5-[2-cyclohexylethyl-[3-(4-methylphenoxy)propyl]amino]phenyl]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 
A1LXO "Create component" 2024-02-03 PDBJ 
A1LXO "Initial release"  2024-02-14 RCSB 
# 
