data_A1AZQ
# 
_chem_comp.id                                    A1AZQ 
_chem_comp.name                                  "N-(2-phenylethyl)glycine" 
_chem_comp.type                                  "peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-24 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        179.216 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     A1AZQ 
_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        9CS2 
_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 
A1AZQ C7  C1  C 0 1 N N N N N N -6.516 -20.478 -5.817 0.680  -0.045 -0.985 C7  A1AZQ 1  
A1AZQ C6  C2  C 0 1 N N N N N N -5.070 -20.697 -6.205 -0.320 0.013  0.172  C6  A1AZQ 2  
A1AZQ C   C3  C 0 1 N N N N Y Y -3.796 -23.695 -6.210 -4.067 0.014  0.137  C2  A1AZQ 3  
A1AZQ CA  C4  C 0 1 N N N N Y N -5.138 -23.051 -6.336 -2.678 0.042  0.722  C4  A1AZQ 4  
A1AZQ C9  C5  C 0 1 Y N N N N N -8.118 -20.895 -7.675 2.726  -1.202 -0.127 C9  A1AZQ 5  
A1AZQ C12 C6  C 0 1 Y N N N N N -8.124 -18.199 -8.360 4.016  1.213  0.257  C12 A1AZQ 6  
A1AZQ C13 C7  C 0 1 Y N N N N N -7.335 -18.639 -7.295 2.728  1.189  -0.245 C13 A1AZQ 7  
A1AZQ C11 C8  C 0 1 Y N N N N N -8.925 -19.095 -9.071 4.663  0.028  0.556  C11 A1AZQ 8  
A1AZQ C10 C9  C 0 1 Y N N N N N -8.920 -20.444 -8.725 4.016  -1.179 0.370  C10 A1AZQ 9  
A1AZQ C8  C10 C 0 1 Y N N N N N -7.326 -19.993 -6.965 2.083  -0.019 -0.437 C8  A1AZQ 10 
A1AZQ O   O1  O 0 1 N N N N Y Y -2.888 -23.229 -5.531 -4.217 -0.045 -1.060 O3  A1AZQ 11 
A1AZQ N   N1  N 0 1 N N N Y Y N -4.968 -21.837 -7.125 -1.689 -0.012 -0.362 N5  A1AZQ 12 
A1AZQ OXT O2  O 0 1 N Y N N Y Y -3.621 -24.850 -6.861 -5.137 0.055  0.947  O1  A1AZQ 13 
A1AZQ H1  H1  H 0 1 N N N N N N -6.559 -19.732 -5.010 0.528  -0.963 -1.551 H1  A1AZQ 14 
A1AZQ H2  H2  H 0 1 N N N N N N -6.937 -21.429 -5.460 0.529  0.814  -1.639 H2  A1AZQ 15 
A1AZQ H3  H3  H 0 1 N N N N N N -4.477 -20.903 -5.302 -0.169 -0.846 0.826  H3  A1AZQ 16 
A1AZQ H4  H4  H 0 1 N N N N N N -4.684 -19.793 -6.699 -0.168 0.932  0.738  H4  A1AZQ 17 
A1AZQ HA2 H5  H 0 1 N N N N Y N -5.529 -22.800 -5.339 -2.542 0.961  1.293  H5  A1AZQ 18 
A1AZQ HA3 H6  H 0 1 N N N N Y N -5.836 -23.734 -6.842 -2.543 -0.817 1.380  H6  A1AZQ 19 
A1AZQ H7  H7  H 0 1 N N N N N N -8.111 -21.943 -7.413 2.223  -2.146 -0.277 H7  A1AZQ 20 
A1AZQ H8  H8  H 0 1 N N N N N N -8.115 -17.155 -8.637 4.519  2.156  0.407  H8  A1AZQ 21 
A1AZQ H9  H9  H 0 1 N N N N N N -6.738 -17.937 -6.733 2.223  2.114  -0.479 H9  A1AZQ 22 
A1AZQ H10 H10 H 0 1 N N N N N N -9.544 -18.744 -9.884 5.671  0.047  0.945  H10 A1AZQ 23 
A1AZQ H11 H11 H 0 1 N N N N N N -9.538 -21.143 -9.270 4.518  -2.104 0.611  H11 A1AZQ 24 
A1AZQ H   H12 H 0 1 N N N Y Y N -4.071 -21.840 -7.568 -1.834 -0.823 -0.945 H12 A1AZQ 25 
A1AZQ HXT H14 H 0 1 N N N N Y Y -2.745 -25.178 -6.695 -6.007 0.034  0.525  H14 A1AZQ 26 
# 
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 
A1AZQ C11 C10 DOUB Y N 1  
A1AZQ C11 C12 SING Y N 2  
A1AZQ C10 C9  SING Y N 3  
A1AZQ C12 C13 DOUB Y N 4  
A1AZQ C9  C8  DOUB Y N 5  
A1AZQ C13 C8  SING Y N 6  
A1AZQ N   CA  SING N N 7  
A1AZQ N   C6  SING N N 8  
A1AZQ C8  C7  SING N N 9  
A1AZQ CA  C   SING N N 10 
A1AZQ C   O   DOUB N N 11 
A1AZQ C6  C7  SING N N 12 
A1AZQ C   OXT SING N N 13 
A1AZQ C7  H1  SING N N 14 
A1AZQ C7  H2  SING N N 15 
A1AZQ C6  H3  SING N N 16 
A1AZQ C6  H4  SING N N 17 
A1AZQ CA  HA2 SING N N 18 
A1AZQ CA  HA3 SING N N 19 
A1AZQ C9  H7  SING N N 20 
A1AZQ C12 H8  SING N N 21 
A1AZQ C13 H9  SING N N 22 
A1AZQ C11 H10 SING N N 23 
A1AZQ C10 H11 SING N N 24 
A1AZQ N   H   SING N N 25 
A1AZQ OXT HXT SING N N 26 
# 
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 
A1AZQ SMILES           ACDLabs              12.01 "O=C(O)CNCCc1ccccc1"                                                           
A1AZQ InChI            InChI                1.06  "InChI=1S/C10H13NO2/c12-10(13)8-11-7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13)" 
A1AZQ InChIKey         InChI                1.06  UHNMIDKSDRGICN-UHFFFAOYSA-N                                                    
A1AZQ SMILES_CANONICAL CACTVS               3.385 "OC(=O)CNCCc1ccccc1"                                                           
A1AZQ SMILES           CACTVS               3.385 "OC(=O)CNCCc1ccccc1"                                                           
A1AZQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCNCC(=O)O"                                                         
A1AZQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCNCC(=O)O"                                                         
# 
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 
A1AZQ "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-phenylethyl)glycine"            
A1AZQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(2-phenylethylamino)ethanoic 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 
A1AZQ "Create component" 2024-07-24 RCSB 
A1AZQ "Modify PCM"       2024-09-27 PDBE 
A1AZQ "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AZQ 
_pdbx_chem_comp_pcm.modified_residue_id                GLY 
_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      ? 
# 
