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                    2009-01-07 
_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        ? 
_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.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 38.868 56.328 10.250 1.462  0.027  1.423  N    MPQ 1  
MPQ CM   CM   C 0 1 N N N 37.560 56.934 10.053 1.789  0.881  2.572  CM   MPQ 2  
MPQ CA   CA   C 0 1 N N S 39.152 55.028 9.729  0.180  0.508  0.892  CA   MPQ 3  
MPQ CG   CG   C 0 1 Y N N 37.961 54.397 9.113  0.123  0.251  -0.591 CG   MPQ 4  
MPQ CD1  CD1  C 0 1 Y N N 36.950 53.922 9.882  -0.605 1.093  -1.411 CD1  MPQ 5  
MPQ CD2  CD2  C 0 1 Y N N 37.916 54.155 7.763  0.804  -0.822 -1.134 CD2  MPQ 6  
MPQ CE1  CE1  C 0 1 Y N N 35.943 53.215 9.325  -0.657 0.858  -2.772 CE1  MPQ 7  
MPQ CE2  CE2  C 0 1 Y N N 36.907 53.448 7.216  0.748  -1.059 -2.495 CE2  MPQ 8  
MPQ CZ   CZ   C 0 1 Y N N 35.925 52.975 7.999  0.019  -0.218 -3.314 CZ   MPQ 9  
MPQ C    C    C 0 1 N N N 40.171 55.156 8.639  -0.950 -0.221 1.571  C    MPQ 10 
MPQ O    O    O 0 1 N N N 40.266 56.221 8.066  -2.017 0.324  1.722  O    MPQ 11 
MPQ OXT  OXT  O 0 1 N Y N 40.955 54.100 8.377  -0.771 -1.477 2.008  OXT  MPQ 12 
MPQ H    H    H 0 1 N N N 39.070 56.322 11.249 2.157  0.214  0.716  H    MPQ 13 
MPQ HM1  1HM  H 0 1 N N N 37.338 57.948 10.459 2.738  0.562  3.004  HM1  MPQ 14 
MPQ HM2  2HM  H 0 1 N N N 37.339 56.939 8.960  1.870  1.917  2.244  HM2  MPQ 15 
MPQ HM3  3HM  H 0 1 N N N 36.786 56.227 10.436 1.003  0.797  3.323  HM3  MPQ 16 
MPQ HA1  1HA  H 0 1 N N N 39.505 54.403 10.582 0.086  1.577  1.079  HA1  MPQ 17 
MPQ HD11 1HD1 H 0 0 N N N 36.946 54.112 10.968 -1.134 1.934  -0.988 HD11 MPQ 18 
MPQ HD21 1HD2 H 0 0 N N N 38.710 54.538 7.101  1.374  -1.479 -0.494 HD21 MPQ 19 
MPQ HE11 1HE1 H 0 0 N N N 35.127 52.829 9.959  -1.227 1.515  -3.412 HE11 MPQ 20 
MPQ HE21 1HE2 H 0 0 N N N 36.885 53.256 6.129  1.277  -1.901 -2.918 HE21 MPQ 21 
MPQ HZ1  1HZ  H 0 1 N N N 35.103 52.389 7.553  -0.021 -0.402 -4.377 HZ1  MPQ 22 
MPQ HXT  HXT  H 0 1 N Y N 41.601 54.181 7.685  -1.496 -1.946 2.444  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  HA1  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              10.04 "O=C(O)C(NC)c1ccccc1"                                                                      
MPQ InChI            InChI                1.02b "InChI=1/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/f/h11H" 
MPQ InChIKey         InChI                1.02b HGIPIEYZJPULIQ-KMJKUPBBDW                                                                  
MPQ SMILES_CANONICAL CACTVS               3.341 "CN[C@H](C(O)=O)c1ccccc1"                                                                  
MPQ SMILES           CACTVS               3.341 "CN[CH](C(O)=O)c1ccccc1"                                                                   
MPQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN[C@@H](c1ccccc1)C(=O)O"                                                                 
MPQ SMILES           "OpenEye OEToolkits" 1.5.0 "CNC(c1ccccc1)C(=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 
MPQ "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-(methylamino)(phenyl)ethanoic acid"   
MPQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-methylamino-2-phenyl-ethanoic acid" 
# 
