data_A1IUO
# 
_chem_comp.id                                    A1IUO 
_chem_comp.name                                  "(2~{S})-2-[2-azanyl-4-(2,3-dihydro-1~{H}-inden-2-yl)phenoxy]propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C18 H19 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-20 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        297.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUO 
_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        9HGP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IUO C2   C1  C 0 1 Y N N N Y N -5.466 32.096 1.698  -2.060 -0.562 -0.141 C2   A1IUO 1  
A1IUO C3   C2  C 0 1 Y N N N N N -6.715 32.344 2.319  -1.228 0.545  -0.162 C3   A1IUO 2  
A1IUO C4   C3  C 0 1 Y N N N N N -6.844 32.166 3.705  0.144  0.380  -0.124 C4   A1IUO 3  
A1IUO C5   C4  C 0 1 Y N N N N N -5.748 31.732 4.474  0.690  -0.889 -0.065 C5   A1IUO 4  
A1IUO C10  C5  C 0 1 Y N N N N N -6.958 34.176 9.848  6.391  1.098  -0.535 C10  A1IUO 5  
A1IUO C11  C6  C 0 1 Y N N N N N -6.030 33.881 9.112  5.301  0.672  -1.269 C11  A1IUO 6  
A1IUO C12  C7  C 0 1 Y N N N N N -6.182 33.126 7.962  4.166  0.210  -0.625 C12  A1IUO 7  
A1IUO C13  C8  C 0 1 N N N N N N -5.033 32.612 6.799  2.859  -0.305 -1.189 C13  A1IUO 8  
A1IUO C6   C9  C 0 1 Y N N N N N -4.484 31.466 3.853  -0.133 -1.999 -0.044 C6   A1IUO 9  
A1IUO N    N1  N 0 1 N N N Y N N -3.127 31.402 1.723  -2.347 -2.962 -0.049 N    A1IUO 10 
A1IUO CA   C10 C 0 1 Y N N N Y N -4.378 31.658 2.489  -1.511 -1.840 -0.076 CA   A1IUO 11 
A1IUO C    C11 C 0 1 N N N N Y N -5.550 32.764 -1.966 -5.308 0.931  0.432  C    A1IUO 12 
A1IUO O    O1  O 0 1 N N N N Y N -6.160 33.575 -2.730 -5.864 -0.118 0.656  O    A1IUO 13 
A1IUO C05  C12 C 0 1 N N N N N N -5.928 31.543 5.983  2.187  -1.062 -0.024 C05  A1IUO 14 
A1IUO C06  C13 C 0 1 N N N N N N -7.230 31.903 6.329  2.786  -0.363 1.215  C06  A1IUO 15 
A1IUO C07  C14 C 0 1 Y N N N N N -7.532 32.575 7.474  4.124  0.177  0.757  C07  A1IUO 16 
A1IUO C08  C15 C 0 1 Y N N N N N -8.502 33.078 8.551  5.217  0.605  1.490  C08  A1IUO 17 
A1IUO C09  C16 C 0 1 Y N N N N N -8.110 33.833 9.638  6.352  1.059  0.846  C09  A1IUO 18 
A1IUO CME  C17 C 0 1 N N N N N N -6.460 34.229 -0.261 -3.912 1.544  -1.523 CME  A1IUO 19 
A1IUO CST  C18 C 0 1 N N S N Y N -6.132 32.759 -0.566 -3.905 0.939  -0.118 CST  A1IUO 20 
A1IUO OET  O2  O 0 1 N N N N Y N -5.189 32.224 0.293  -3.410 -0.400 -0.178 OET  A1IUO 21 
A1IUO H3   H1  H 0 1 N N N N N N -7.561 32.667 1.731  -1.651 1.538  -0.209 H3   A1IUO 22 
A1IUO H4   H2  H 0 1 N N N N N N -7.791 32.363 4.185  0.792  1.245  -0.141 H4   A1IUO 23 
A1IUO H101 H3  H 0 0 N N N N N N -6.750 34.769 10.727 7.276  1.458  -1.041 H101 A1IUO 24 
A1IUO H111 H4  H 0 0 N N N N N N -5.040 34.227 9.371  5.334  0.698  -2.348 H111 A1IUO 25 
A1IUO H132 H5  H 0 0 N N N N N N -4.158 32.139 7.269  2.232  0.526  -1.512 H132 A1IUO 26 
A1IUO H131 H6  H 0 0 N N N N N N -4.701 33.442 6.158  3.048  -0.982 -2.022 H131 A1IUO 27 
A1IUO H6   H7  H 0 1 N N N N N N -3.640 31.126 4.434  0.296  -2.989 0.002  H6   A1IUO 28 
A1IUO H    H8  H 0 1 N N N Y Y N -2.409 31.098 2.349  -3.310 -2.850 -0.075 H    A1IUO 29 
A1IUO H2   H9  H 0 1 N Y N Y Y N -3.295 30.693 1.038  -1.964 -3.852 -0.004 H2   A1IUO 30 
A1IUO H051 H13 H 0 0 N N N N N N -5.663 30.520 6.289  2.453  -2.119 -0.039 H051 A1IUO 31 
A1IUO H061 H14 H 0 0 N N N N N N -7.602 32.528 5.503  2.140  0.452  1.539  H061 A1IUO 32 
A1IUO H062 H15 H 0 0 N N N N N N -7.804 30.966 6.367  2.925  -1.081 2.024  H062 A1IUO 33 
A1IUO H081 H16 H 0 0 N N N N N N -9.548 32.828 8.453  5.185  0.580  2.569  H081 A1IUO 34 
A1IUO H091 H17 H 0 0 N N N N N N -8.868 34.138 10.344 7.203  1.393  1.421  H091 A1IUO 35 
A1IUO HM1  H18 H 0 1 N N N N N N -7.212 34.593 -0.976 -4.290 2.565  -1.477 HM1  A1IUO 36 
A1IUO HM2  H19 H 0 1 N N N N N N -6.856 34.312 0.762  -2.897 1.549  -1.921 HM2  A1IUO 37 
A1IUO HM3  H20 H 0 1 N N N N N N -5.546 34.835 -0.350 -4.554 0.948  -2.172 HM3  A1IUO 38 
A1IUO HST  H21 H 0 1 N N N N N N -7.062 32.172 -0.558 -3.264 1.535  0.531  HST  A1IUO 39 
A1IUO OXT  OXT O 0 1 N Y N N Y Y -4.918 31.743 -2.495 -5.941 2.090  0.674  OXT  A1IUO 40 
A1IUO HXT  HXT H 0 1 N Y N N Y Y -5.018 31.763 -3.440 -6.840 2.034  1.026  HXT  A1IUO 41 
# 
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 
A1IUO N   CA   SING N N 1  
A1IUO CA  C2   DOUB Y N 2  
A1IUO CA  C6   SING Y N 3  
A1IUO C6  C5   DOUB Y N 4  
A1IUO C5  C05  SING N N 5  
A1IUO C5  C4   SING Y N 6  
A1IUO C05 C06  SING N N 7  
A1IUO C05 C13  SING N N 8  
A1IUO C06 C07  SING N N 9  
A1IUO C07 C08  DOUB Y N 10 
A1IUO C07 C12  SING Y N 11 
A1IUO C08 C09  SING Y N 12 
A1IUO C09 C10  DOUB Y N 13 
A1IUO C10 C11  SING Y N 14 
A1IUO C11 C12  DOUB Y N 15 
A1IUO C12 C13  SING N N 16 
A1IUO C4  C3   DOUB Y N 17 
A1IUO C3  C2   SING Y N 18 
A1IUO C2  OET  SING N N 19 
A1IUO OET CST  SING N N 20 
A1IUO CST CME  SING N N 21 
A1IUO CST C    SING N N 22 
A1IUO C   O    DOUB N N 23 
A1IUO C3  H3   SING N N 24 
A1IUO C4  H4   SING N N 25 
A1IUO C10 H101 SING N N 26 
A1IUO C11 H111 SING N N 27 
A1IUO C13 H132 SING N N 28 
A1IUO C13 H131 SING N N 29 
A1IUO C6  H6   SING N N 30 
A1IUO N   H    SING N N 31 
A1IUO N   H2   SING N N 32 
A1IUO C05 H051 SING N N 33 
A1IUO C06 H061 SING N N 34 
A1IUO C06 H062 SING N N 35 
A1IUO C08 H081 SING N N 36 
A1IUO C09 H091 SING N N 37 
A1IUO CME HM1  SING N N 38 
A1IUO CME HM2  SING N N 39 
A1IUO CME HM3  SING N N 40 
A1IUO CST HST  SING N N 41 
A1IUO C   OXT  SING N N 42 
A1IUO OXT HXT  SING N N 43 
# 
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 
A1IUO InChI            InChI                1.06  "InChI=1S/C18H19NO3/c1-11(18(20)21)22-17-7-6-14(10-16(17)19)15-8-12-4-2-3-5-13(12)9-15/h2-7,10-11,15H,8-9,19H2,1H3,(H,20,21)/t11-/m0/s1" 
A1IUO InChIKey         InChI                1.06  JSGSRZGPCZZYRF-NSHDSACASA-N                                                                                                              
A1IUO SMILES_CANONICAL CACTVS               3.385 "C[C@H](Oc1ccc(cc1N)C2Cc3ccccc3C2)C(O)=O"                                                                                                
A1IUO SMILES           CACTVS               3.385 "C[CH](Oc1ccc(cc1N)C2Cc3ccccc3C2)C(O)=O"                                                                                                 
A1IUO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)O)Oc1ccc(cc1N)C2Cc3ccccc3C2"                                                                                               
A1IUO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)O)Oc1ccc(cc1N)C2Cc3ccccc3C2"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IUO 
_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        "(2~{S})-2-[2-azanyl-4-(2,3-dihydro-1~{H}-inden-2-yl)phenoxy]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 
A1IUO "Create component" 2024-11-20 PDBE 
A1IUO "Modify PCM"       2024-11-20 PDBE 
A1IUO "Initial release"  2025-10-15 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IUO 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
