data_A1IKE
# 
_chem_comp.id                                    A1IKE 
_chem_comp.name                                  "(2~{S})-2-(2-azanylphenoxy)propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-07 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        181.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKE 
_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        9GAJ 
_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 
A1IKE N    N   N 0 1 N N N Y Y N 31.122 -3.010 21.030 1.651  2.301  0.336  N28  A1IKE 1  
A1IKE O13  O1  O 0 1 N N N N Y N 32.001 -5.125 22.284 -0.420 0.453  0.236  O13  A1IKE 2  
A1IKE CA   CA  C 0 0 Y N N N Y N 31.250 -4.159 20.329 1.910  0.948  0.090  C124 A1IKE 3  
A1IKE C125 C2  C 0 0 Y N N N N N 30.970 -4.219 18.958 3.212  0.513  -0.102 C125 A1IKE 4  
A1IKE C126 C3  C 0 0 N N S N Y N 32.648 -6.229 23.016 -1.454 -0.517 0.060  C126 A1IKE 5  
A1IKE C127 C4  C 0 0 Y N N N N N 31.199 -5.384 18.240 3.466  -0.825 -0.340 C127 A1IKE 6  
A1IKE C128 C5  C 0 0 N N N N N N 34.076 -6.329 22.529 -1.641 -1.305 1.358  C128 A1IKE 7  
A1IKE C129 C6  C 0 0 Y N N N N N 31.702 -6.496 18.875 2.424  -1.732 -0.387 C129 A1IKE 8  
A1IKE C    C   C 0 0 N N N N Y Y 32.619 -5.892 24.474 -2.742 0.181  -0.294 C130 A1IKE 9  
A1IKE C131 C8  C 0 0 Y N N N N N 31.983 -6.458 20.231 1.122  -1.305 -0.197 C131 A1IKE 10 
A1IKE C132 C9  C 0 0 Y N N N Y N 31.751 -5.280 20.942 0.859  0.033  0.042  C132 A1IKE 11 
A1IKE O    O   O 0 1 N N N N Y Y 33.338 -6.401 25.320 -2.771 1.385  -0.386 O14  A1IKE 12 
A1IKE OXT  OXT O 0 1 N Y N N Y Y 31.730 -4.871 25.047 -3.857 -0.535 -0.506 O1   A1IKE 13 
A1IKE H    H   H 0 1 N N N Y Y N 31.367 -3.173 21.986 0.739  2.603  0.474  H1   A1IKE 14 
A1IKE H2   H2  H 0 1 N Y N Y Y N 31.729 -2.315 20.644 2.383  2.937  0.373  H2   A1IKE 15 
A1IKE H3   H3  H 0 1 N N N N N N 30.572 -3.350 18.455 4.028  1.220  -0.067 H3   A1IKE 16 
A1IKE H4   H4  H 0 1 N N N N Y N 32.120 -7.176 22.833 -1.179 -1.200 -0.743 H4   A1IKE 17 
A1IKE H5   H5  H 0 1 N N N N N N 30.982 -5.418 17.182 4.481  -1.162 -0.490 H5   A1IKE 18 
A1IKE H6   H6  H 0 1 N N N N N N 34.588 -7.147 23.058 -2.430 -2.045 1.224  H6   A1IKE 19 
A1IKE H7   H7  H 0 1 N N N N N N 34.081 -6.532 21.448 -0.709 -1.810 1.614  H7   A1IKE 20 
A1IKE H8   H8  H 0 1 N N N N N N 34.598 -5.381 22.727 -1.916 -0.621 2.161  H8   A1IKE 21 
A1IKE H9   H9  H 0 1 N N N N N N 31.878 -7.402 18.314 2.627  -2.776 -0.574 H9   A1IKE 22 
A1IKE H10  H10 H 0 1 N N N N N N 32.377 -7.330 20.732 0.310  -2.016 -0.234 H10  A1IKE 23 
A1IKE HXT  HXT H 0 1 N Y N N Y Y 31.888 -4.801 25.981 -4.659 -0.044 -0.730 H11  A1IKE 24 
# 
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 
A1IKE C127 C129 DOUB Y N 1  
A1IKE C127 C125 SING Y N 2  
A1IKE C129 C131 SING Y N 3  
A1IKE C125 CA   DOUB Y N 4  
A1IKE C131 C132 DOUB Y N 5  
A1IKE CA   C132 SING Y N 6  
A1IKE CA   N    SING N N 7  
A1IKE C132 O13  SING N N 8  
A1IKE O13  C126 SING N N 9  
A1IKE C128 C126 SING N N 10 
A1IKE C126 C    SING N N 11 
A1IKE C    O    DOUB N N 12 
A1IKE C    OXT  SING N N 13 
A1IKE N    H    SING N N 14 
A1IKE N    H2   SING N N 15 
A1IKE C125 H3   SING N N 16 
A1IKE C126 H4   SING N N 17 
A1IKE C127 H5   SING N N 18 
A1IKE C128 H6   SING N N 19 
A1IKE C128 H7   SING N N 20 
A1IKE C128 H8   SING N N 21 
A1IKE C129 H9   SING N N 22 
A1IKE C131 H10  SING N N 23 
A1IKE OXT  HXT  SING N N 24 
# 
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 
A1IKE InChI            InChI                1.06  "InChI=1S/C9H11NO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,10H2,1H3,(H,11,12)/t6-/m0/s1" 
A1IKE InChIKey         InChI                1.06  XHIKWHMMOQQMRR-LURJTMIESA-N                                                             
A1IKE SMILES_CANONICAL CACTVS               3.385 "C[C@H](Oc1ccccc1N)C(O)=O"                                                              
A1IKE SMILES           CACTVS               3.385 "C[CH](Oc1ccccc1N)C(O)=O"                                                               
A1IKE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)O)Oc1ccccc1N"                                                             
A1IKE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)O)Oc1ccccc1N"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IKE 
_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-azanylphenoxy)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 
A1IKE "Create component" 2024-08-07 PDBE 
A1IKE "Modify PCM"       2024-09-27 PDBE 
A1IKE "Initial release"  2025-08-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IKE 
_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 side chain and 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      ? 
# 
