data_A1AQ4
# 
_chem_comp.id                                    A1AQ4 
_chem_comp.name                                  4-phenyl-D-phenylalanine 
_chem_comp.type                                  "D-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C15 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-13 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        241.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQ4 
_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        9BJU 
_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 
A1AQ4 N   N1  N 0 1 N N N Y Y N -6.428 83.118 2.660  -3.035 1.366  0.981  N   A1AQ4 1  
A1AQ4 CA  C1  C 0 1 N N R N Y N -5.159 83.749 2.992  -3.317 0.019  0.466  CA  A1AQ4 2  
A1AQ4 C   C2  C 0 1 N N N N Y Y -4.849 84.884 2.027  -4.802 -0.140 0.264  C   A1AQ4 3  
A1AQ4 CB  C3  C 0 1 N N N N N N -5.281 84.295 4.399  -2.596 -0.177 -0.869 CB  A1AQ4 4  
A1AQ4 CG  C4  C 0 1 Y N N N N N -5.199 83.184 5.395  -1.106 -0.140 -0.646 CG  A1AQ4 5  
A1AQ4 CD2 C5  C 0 1 Y N N N N N -6.348 82.443 5.697  -0.422 -1.309 -0.367 CD2 A1AQ4 6  
A1AQ4 CE2 C6  C 0 1 Y N N N N N -6.298 81.434 6.639  0.943  -1.281 -0.161 CE2 A1AQ4 7  
A1AQ4 CZ  C7  C 0 1 Y N N N N N -5.085 81.159 7.274  1.631  -0.071 -0.235 CZ  A1AQ4 8  
A1AQ4 CE1 C8  C 0 1 Y N N N N N -3.939 81.907 6.964  0.936  1.104  -0.516 CE1 A1AQ4 9  
A1AQ4 CD1 C9  C 0 1 Y N N N N N -3.998 82.914 6.018  -0.427 1.063  -0.725 CD1 A1AQ4 10 
A1AQ4 C8  C10 C 0 1 Y N N N N N -4.274 79.275 10.442 5.156  -1.169 0.473  C8  A1AQ4 11 
A1AQ4 C9  C11 C 0 1 Y N N N N N -4.949 78.082 10.257 5.834  0.035  0.399  C9  A1AQ4 12 
A1AQ4 C10 C12 C 0 1 Y N N N N N -5.670 77.901 9.080  5.150  1.204  0.119  C10 A1AQ4 13 
A1AQ4 C11 C13 C 0 1 Y N N N N N -5.718 78.872 8.095  3.786  1.175  -0.088 C11 A1AQ4 14 
A1AQ4 C12 C14 C 0 1 Y N N N N N -5.037 80.068 8.296  3.098  -0.034 -0.014 C12 A1AQ4 15 
A1AQ4 C13 C15 C 0 1 Y N N N N N -4.320 80.266 9.472  3.793  -1.210 0.263  C13 A1AQ4 16 
A1AQ4 O   O1  O 0 1 N N N N Y Y -5.584 85.119 1.087  -5.507 0.836  0.166  O   A1AQ4 17 
A1AQ4 H   H1  H 0 1 N N N Y Y N -6.611 82.377 3.306  -3.351 2.074  0.336  H   A1AQ4 18 
A1AQ4 H2  H2  H 0 1 N Y N Y Y N -7.161 83.796 2.714  -3.447 1.498  1.893  H2  A1AQ4 19 
A1AQ4 HA  H4  H 0 1 N N N N Y N -4.346 83.009 2.956  -2.966 -0.724 1.182  HA  A1AQ4 20 
A1AQ4 HXT H5  H 0 1 N Y N N Y Y -3.664 86.269 1.511  -6.298 -1.419 0.061  HXT A1AQ4 21 
A1AQ4 HB3 H6  H 0 1 N N N N N N -4.465 85.009 4.583  -2.876 -1.141 -1.294 HB3 A1AQ4 22 
A1AQ4 HB2 H7  H 0 1 N N N N N N -6.248 84.808 4.507  -2.881 0.619  -1.556 HB2 A1AQ4 23 
A1AQ4 HD2 H8  H 0 1 N N N N N N -7.277 82.661 5.191  -0.956 -2.246 -0.310 HD2 A1AQ4 24 
A1AQ4 HE2 H9  H 0 1 N N N N N N -7.184 80.866 6.881  1.476  -2.194 0.057  HE2 A1AQ4 25 
A1AQ4 HE1 H10 H 0 1 N N N N N N -3.007 81.695 7.466  1.464  2.044  -0.574 HE1 A1AQ4 26 
A1AQ4 HD1 H11 H 0 1 N N N N N N -3.114 83.483 5.770  -0.966 1.972  -0.948 HD1 A1AQ4 27 
A1AQ4 H8  H12 H 0 1 N N N N N N -3.708 79.436 11.347 5.696  -2.079 0.692  H8  A1AQ4 28 
A1AQ4 H9  H13 H 0 1 N N N N N N -4.917 77.308 11.009 6.902  0.062  0.560  H9  A1AQ4 29 
A1AQ4 H10 H14 H 0 1 N N N N N N -6.207 76.976 8.931  5.684  2.141  0.063  H10 A1AQ4 30 
A1AQ4 H11 H15 H 0 1 N N N N N N -6.275 78.704 7.185  3.252  2.089  -0.302 H11 A1AQ4 31 
A1AQ4 H13 H16 H 0 1 N N N N N N -3.796 81.197 9.631  3.265  -2.151 0.317  H13 A1AQ4 32 
A1AQ4 OXT OXT O 0 1 N Y N N Y Y -3.728 85.619 2.201  -5.341 -1.367 0.191  OXT A1AQ4 33 
# 
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 
A1AQ4 O   C   DOUB N N 1  
A1AQ4 C   CA  SING N N 2  
A1AQ4 N   CA  SING N N 3  
A1AQ4 CA  CB  SING N N 4  
A1AQ4 CB  CG  SING N N 5  
A1AQ4 CG  CD2 DOUB Y N 6  
A1AQ4 CG  CD1 SING Y N 7  
A1AQ4 CD2 CE2 SING Y N 8  
A1AQ4 CD1 CE1 DOUB Y N 9  
A1AQ4 CE2 CZ  DOUB Y N 10 
A1AQ4 CE1 CZ  SING Y N 11 
A1AQ4 CZ  C12 SING N N 12 
A1AQ4 C11 C12 DOUB Y N 13 
A1AQ4 C11 C10 SING Y N 14 
A1AQ4 C12 C13 SING Y N 15 
A1AQ4 C10 C9  DOUB Y N 16 
A1AQ4 C13 C8  DOUB Y N 17 
A1AQ4 C9  C8  SING Y N 18 
A1AQ4 N   H   SING N N 19 
A1AQ4 N   H2  SING N N 20 
A1AQ4 CA  HA  SING N N 21 
A1AQ4 CB  HB3 SING N N 22 
A1AQ4 CB  HB2 SING N N 23 
A1AQ4 CD2 HD2 SING N N 24 
A1AQ4 CE2 HE2 SING N N 25 
A1AQ4 CE1 HE1 SING N N 26 
A1AQ4 CD1 HD1 SING N N 27 
A1AQ4 C8  H8  SING N N 28 
A1AQ4 C9  H9  SING N N 29 
A1AQ4 C10 H10 SING N N 30 
A1AQ4 C11 H11 SING N N 31 
A1AQ4 C13 H13 SING N N 32 
A1AQ4 C   OXT SING N N 33 
A1AQ4 OXT HXT SING N N 34 
# 
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 
A1AQ4 SMILES           ACDLabs              12.01 "NC(Cc1ccc(cc1)c1ccccc1)C(=O)O"                                                                                
A1AQ4 InChI            InChI                1.06  "InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m1/s1" 
A1AQ4 InChIKey         InChI                1.06  JCZLABDVDPYLRZ-CQSZACIVSA-N                                                                                    
A1AQ4 SMILES_CANONICAL CACTVS               3.385 "N[C@H](Cc1ccc(cc1)c2ccccc2)C(O)=O"                                                                            
A1AQ4 SMILES           CACTVS               3.385 "N[CH](Cc1ccc(cc1)c2ccccc2)C(O)=O"                                                                             
A1AQ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)C[C@H](C(=O)O)N"                                                                          
A1AQ4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccc(cc2)CC(C(=O)O)N"                                                                              
# 
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 
A1AQ4 "SYSTEMATIC NAME" ACDLabs              12.01 4-phenyl-D-phenylalanine                            
A1AQ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-azanyl-3-(4-phenylphenyl)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 
A1AQ4 "Create component"    2024-05-13 RCSB 
A1AQ4 "Modify linking type" 2024-05-14 RCSB 
A1AQ4 "Initial release"     2024-05-29 RCSB 
A1AQ4 "Modify PCM"          2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AQ4 
_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      ? 
# 
