data_A1BIU
# 
_chem_comp.id                                    A1BIU 
_chem_comp.name                                  "(2S)-amino(4-chlorophenyl)acetic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H8 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-01 
_chem_comp.pdbx_modified_date                    2026-02-14 
_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                        185.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIU 
_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        9ED2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BIU N3  N1  N  0 1 N N N Y Y N 144.260 161.194 119.169 2.407  1.565  1.011  N3  A1BIU 1  
A1BIU C20 C1  C  0 1 N N S N Y N 143.394 160.655 120.203 2.007  0.169  0.792  C20 A1BIU 2  
A1BIU C21 C2  C  0 1 N N N N Y Y 144.080 159.478 120.920 2.767  -0.394 -0.381 C21 A1BIU 3  
A1BIU C22 C3  C  0 1 Y N N N N N 142.075 160.141 119.645 0.528  0.108  0.508  C22 A1BIU 4  
A1BIU C24 C4  C  0 1 Y N N N N N 140.475 160.005 117.854 -1.417 1.012  -0.558 C24 A1BIU 5  
A1BIU C26 C5  C  0 1 Y N N N N N 140.056 158.860 119.912 -1.594 -0.965 0.785  C26 A1BIU 6  
A1BIU O3  O1  O  0 1 N N N N Y Y 144.423 158.510 120.221 3.272  0.352  -1.187 O3  A1BIU 7  
A1BIU O4  O2  O  0 1 N Y N N Y Y 144.243 159.576 122.149 2.884  -1.722 -0.530 O4  A1BIU 8  
A1BIU C23 C6  C  0 1 Y N N N N N 141.666 160.473 118.363 -0.061 1.067  -0.296 C23 A1BIU 9  
A1BIU C25 C7  C  0 1 Y N N N N N 139.683 159.204 118.637 -2.185 -0.002 -0.014 C25 A1BIU 10 
A1BIU C27 C8  C  0 1 Y N N N N N 141.250 159.331 120.410 -0.238 -0.909 1.046  C27 A1BIU 11 
A1BIU CL1 CL1 CL 0 0 N N N N N N 138.175 158.612 118.002 -3.888 -0.072 -0.342 CL1 A1BIU 12 
A1BIU H   H1  H  0 1 N N N Y Y N 145.111 161.518 119.582 3.381  1.627  1.267  H   A1BIU 13 
A1BIU H2  H2  H  0 1 N Y N Y Y N 144.465 160.479 118.500 2.210  2.129  0.198  H2  A1BIU 14 
A1BIU H4  H4  H  0 1 N N N N Y N 143.179 161.436 120.947 2.229  -0.417 1.684  H4  A1BIU 15 
A1BIU H5  H5  H  0 1 N N N N N N 140.169 160.265 116.852 -1.877 1.761  -1.185 H5  A1BIU 16 
A1BIU H6  H6  H  0 1 N N N N N N 139.422 158.229 120.516 -2.193 -1.759 1.206  H6  A1BIU 17 
A1BIU H7  H7  H  0 1 N Y N N Y Y 144.672 158.794 122.475 3.382  -2.036 -1.298 H7  A1BIU 18 
A1BIU H8  H8  H  0 1 N N N N N N 142.291 161.109 117.754 0.539  1.859  -0.720 H8  A1BIU 19 
A1BIU H9  H9  H  0 1 N N N N N N 141.549 159.065 121.413 0.223  -1.659 1.670  H9  A1BIU 20 
# 
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 
A1BIU C24 C23 DOUB Y N 1  
A1BIU C24 C25 SING Y N 2  
A1BIU CL1 C25 SING N N 3  
A1BIU C23 C22 SING Y N 4  
A1BIU C25 C26 DOUB Y N 5  
A1BIU N3  C20 SING N N 6  
A1BIU C22 C20 SING N N 7  
A1BIU C22 C27 DOUB Y N 8  
A1BIU C26 C27 SING Y N 9  
A1BIU C20 C21 SING N N 10 
A1BIU O3  C21 DOUB N N 11 
A1BIU C21 O4  SING N N 12 
A1BIU N3  H   SING N N 13 
A1BIU N3  H2  SING N N 14 
A1BIU C20 H4  SING N N 15 
A1BIU C24 H5  SING N N 16 
A1BIU C26 H6  SING N N 17 
A1BIU O4  H7  SING N N 18 
A1BIU C23 H8  SING N N 19 
A1BIU C27 H9  SING N N 20 
# 
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 
A1BIU SMILES           ACDLabs              14.52   "NC(c1ccc(Cl)cc1)C(=O)O"                                                            
A1BIU InChI            InChI                1.06    "InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1" 
A1BIU InChIKey         InChI                1.06    QGJGBYXRJVIYGA-ZETCQYMHSA-N                                                         
A1BIU SMILES_CANONICAL CACTVS               3.385   "N[C@H](C(O)=O)c1ccc(Cl)cc1"                                                        
A1BIU SMILES           CACTVS               3.385   "N[CH](C(O)=O)c1ccc(Cl)cc1"                                                         
A1BIU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1[C@@H](C(=O)O)N)Cl"                                                       
A1BIU SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C(C(=O)O)N)Cl"                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BIU "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-amino(4-chlorophenyl)acetic acid"            
A1BIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-azanyl-2-(4-chlorophenyl)ethanoic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BIU 
_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" 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIU "Create component" 2024-12-01 RCSB 
A1BIU "Modify PCM"       2024-12-09 RCSB 
A1BIU "Initial release"  2025-09-24 RCSB 
A1BIU "Modify PCM"       2026-02-14 RCSB 
# 
