data_MAA
# 
_chem_comp.id                                    MAA 
_chem_comp.name                                  N-METHYLALANINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        103.120 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     MAA 
_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        1A7Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
MAA N   N   N 0 1 N N N -3.054 14.496 13.259 0.579  0.299  1.314  N   MAA 1  
MAA CM  CM  C 0 1 N N N -2.898 13.046 13.172 0.366  -0.477 2.543  CM  MAA 2  
MAA CA  CA  C 0 1 N N S -2.203 15.328 12.404 -0.351 -0.234 0.311  CA  MAA 3  
MAA CB  CB  C 0 1 N N N -2.911 15.670 11.074 -1.676 0.527  0.388  CB  MAA 4  
MAA C   C   C 0 1 N N N -1.700 16.595 13.077 0.242  -0.070 -1.063 C   MAA 5  
MAA O   O   O 0 1 N N N -1.691 17.690 12.565 1.330  0.439  -1.194 O   MAA 6  
MAA OXT OXT O 0 1 N Y N -1.117 16.320 14.292 -0.436 -0.490 -2.143 OXT MAA 7  
MAA H   HN  H 0 1 N N N -2.941 14.787 14.229 0.281  1.242  1.512  H   MAA 8  
MAA HM1 1HM H 0 1 N N N -3.545 12.413 13.822 1.038  -0.116 3.321  HM1 MAA 9  
MAA HM2 2HM H 0 1 N N N -3.021 12.727 12.110 -0.665 -0.361 2.872  HM2 MAA 10 
MAA HM3 3HM H 0 1 N N N -1.829 12.781 13.349 0.569  -1.530 2.347  HM3 MAA 11 
MAA HA  HA  H 0 1 N N N -1.300 14.707 12.193 -0.529 -1.292 0.506  HA  MAA 12 
MAA HB1 1HB H 0 1 N N N -2.263 16.303 10.423 -1.499 1.584  0.193  HB1 MAA 13 
MAA HB2 2HB H 0 1 N N N -3.251 14.750 10.542 -2.367 0.131  -0.355 HB2 MAA 14 
MAA HB3 3HB H 0 1 N N N -3.904 16.144 11.248 -2.106 0.408  1.382  HB3 MAA 15 
MAA HXT HXT H 0 1 N Y N -0.802 17.111 14.712 -0.054 -0.384 -3.025 HXT MAA 16 
# 
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 
MAA N   CM  SING N N 1  
MAA N   CA  SING N N 2  
MAA N   H   SING N N 3  
MAA CM  HM1 SING N N 4  
MAA CM  HM2 SING N N 5  
MAA CM  HM3 SING N N 6  
MAA CA  CB  SING N N 7  
MAA CA  C   SING N N 8  
MAA CA  HA  SING N N 9  
MAA CB  HB1 SING N N 10 
MAA CB  HB2 SING N N 11 
MAA CB  HB3 SING N N 12 
MAA C   O   DOUB N N 13 
MAA C   OXT SING N N 14 
MAA OXT HXT SING N N 15 
# 
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 
MAA SMILES           ACDLabs              10.04 "O=C(O)C(NC)C"                                                       
MAA InChI            InChI                1.02b "InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H" 
MAA InChIKey         InChI                1.02b GDFAOVXKHJXLEI-KIBXGKIZDV                                            
MAA SMILES_CANONICAL CACTVS               3.341 "CN[C@@H](C)C(O)=O"                                                  
MAA SMILES           CACTVS               3.341 "CN[CH](C)C(O)=O"                                                    
MAA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)NC"                                                  
MAA SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC"                                                       
# 
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 
MAA "SYSTEMATIC NAME" ACDLabs              10.04 N-methyl-L-alanine                 
MAA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-methylaminopropanoic acid" 
# 
