data_MPQ
# 
_chem_comp.id                                    MPQ 
_chem_comp.name                                  N-METHYL-ALPHA-PHENYL-GLYCINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_chem_comp.pdbx_synonyms                         "METHYLAMINO-PHENYL-ACETIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-15 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        165.189 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     MPQ 
_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        1D6E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
MPQ N    N    N 0 1 N N N Y Y N 38.868 56.328 10.250 -1.414 -1.486 -0.053 N    MPQ 1  
MPQ CM   CM   C 0 1 N N N N N N 37.560 56.934 10.053 -2.638 -1.889 0.653  CM   MPQ 2  
MPQ CA   CA   C 0 1 N N S Y N N 39.152 55.028 9.729  -0.890 -0.222 0.482  CA   MPQ 3  
MPQ CG   CG   C 0 1 Y N N N N N 37.961 54.397 9.113  0.594  -0.147 0.231  CG   MPQ 4  
MPQ CD1  CD1  C 0 1 Y N N N N N 36.950 53.922 9.882  1.446  0.257  1.242  CD1  MPQ 5  
MPQ CD2  CD2  C 0 1 Y N N N N N 37.916 54.155 7.763  1.104  -0.488 -1.007 CD2  MPQ 6  
MPQ CE1  CE1  C 0 1 Y N N N N N 35.943 53.215 9.325  2.807  0.325  1.013  CE1  MPQ 7  
MPQ CE2  CE2  C 0 1 Y N N N N N 36.907 53.448 7.216  2.466  -0.420 -1.237 CE2  MPQ 8  
MPQ CZ   CZ   C 0 1 Y N N N N N 35.925 52.975 7.999  3.317  -0.011 -0.227 CZ   MPQ 9  
MPQ C    C    C 0 1 N N N Y N Y 40.171 55.156 8.639  -1.574 0.934  -0.202 C    MPQ 10 
MPQ O    O    O 0 1 N N N Y N Y 40.266 56.221 8.066  -2.026 0.797  -1.314 O    MPQ 11 
MPQ OXT  OXT  O 0 1 N Y N Y N Y 40.955 54.100 8.377  -1.680 2.117  0.424  OXT  MPQ 12 
MPQ H    H    H 0 1 N Y N Y Y N 39.525 56.946 9.818  -0.716 -2.213 -0.011 H    MPQ 13 
MPQ HM1  HM1  H 0 1 N N N N N N 37.541 57.927 10.525 -2.402 -2.102 1.696  HM1  MPQ 14 
MPQ HM2  HM2  H 0 1 N N N N N N 37.362 57.036 8.976  -3.369 -1.082 0.603  HM2  MPQ 15 
MPQ HM3  HM3  H 0 1 N N N N N N 36.788 56.296 10.509 -3.050 -2.783 0.184  HM3  MPQ 16 
MPQ HA   HA1  H 0 1 N N N Y N N 39.500 54.412 10.571 -1.081 -0.174 1.554  HA1  MPQ 17 
MPQ HD11 HD11 H 0 0 N N N N N N 36.950 54.110 10.945 1.048  0.520  2.211  HD11 MPQ 18 
MPQ HD21 HD21 H 0 0 N N N N N N 38.702 54.537 7.128  0.439  -0.808 -1.796 HD21 MPQ 19 
MPQ HE11 HE11 H 0 0 N N N N N N 35.145 52.839 9.948  3.473  0.642  1.802  HE11 MPQ 20 
MPQ HE21 HE21 H 0 0 N N N N N N 36.889 53.263 6.152  2.864  -0.687 -2.204 HE21 MPQ 21 
MPQ HZ1  HZ1  H 0 1 N N N N N N 35.119 52.401 7.566  4.380  0.043  -0.407 HZ1  MPQ 22 
MPQ HXT  HXT  H 0 1 N Y N Y N Y 41.572 54.326 7.691  -2.126 2.829  -0.055 HXT  MPQ 23 
# 
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 
MPQ N   CM   SING N N 1  
MPQ N   CA   SING N N 2  
MPQ N   H    SING N N 3  
MPQ CM  HM1  SING N N 4  
MPQ CM  HM2  SING N N 5  
MPQ CM  HM3  SING N N 6  
MPQ CA  CG   SING N N 7  
MPQ CA  C    SING N N 8  
MPQ CA  HA   SING N N 9  
MPQ CG  CD1  DOUB Y N 10 
MPQ CG  CD2  SING Y N 11 
MPQ CD1 CE1  SING Y N 12 
MPQ CD1 HD11 SING N N 13 
MPQ CD2 CE2  DOUB Y N 14 
MPQ CD2 HD21 SING N N 15 
MPQ CE1 CZ   DOUB Y N 16 
MPQ CE1 HE11 SING N N 17 
MPQ CE2 CZ   SING Y N 18 
MPQ CE2 HE21 SING N N 19 
MPQ CZ  HZ1  SING N N 20 
MPQ C   O    DOUB N N 21 
MPQ C   OXT  SING N N 22 
MPQ OXT HXT  SING N N 23 
# 
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 
MPQ SMILES           ACDLabs              12.01 "O=C(O)C(NC)c1ccccc1"                                                                
MPQ SMILES_CANONICAL CACTVS               3.370 "CN[C@H](C(O)=O)c1ccccc1"                                                            
MPQ SMILES           CACTVS               3.370 "CN[CH](C(O)=O)c1ccccc1"                                                             
MPQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN[C@@H](c1ccccc1)C(=O)O"                                                           
MPQ SMILES           "OpenEye OEToolkits" 1.7.0 "CNC(c1ccccc1)C(=O)O"                                                                
MPQ InChI            InChI                1.03  "InChI=1S/C9H11NO2/c1-10-8(9(11)12)7-5-3-2-4-6-7/h2-6,8,10H,1H3,(H,11,12)/t8-/m0/s1" 
MPQ InChIKey         InChI                1.03  HGIPIEYZJPULIQ-QMMMGPOBSA-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 
MPQ "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-(methylamino)(phenyl)ethanoic acid"     
MPQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-(methylamino)-2-phenyl-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 
MPQ "Create component"  1999-10-15 RCSB 
MPQ "Modify descriptor" 2011-06-04 RCSB 
MPQ "Modify synonyms"   2020-06-05 PDBE 
MPQ "Modify backbone"   2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      MPQ 
_pdbx_chem_comp_synonyms.name         "METHYLAMINO-PHENYL-ACETIC ACID" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
