data_MEA
# 
_chem_comp.id                                    MEA 
_chem_comp.name                                  N-METHYLPHENYLALANINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-19 
_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                        179.216 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     MEA 
_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        1H0I 
_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 
MEA C1     C1     C 0 1 N N N 19.292 35.326 96.829 1.972  1.379  1.293  C1     MEA 1  
MEA N      N      N 0 1 N N N 18.557 36.579 97.125 1.348  0.080  1.007  N      MEA 2  
MEA C3     C3     C 0 1 N N S 17.793 37.339 96.093 -0.097 0.255  1.201  C3     MEA 3  
MEA C      C      C 0 1 N N N 16.730 36.447 95.415 -0.452 -0.052 2.633  C      MEA 4  
MEA O      O      O 0 1 N N N 16.797 36.198 94.210 -1.388 0.505  3.156  O      MEA 5  
MEA "C'"   "C'"   C 0 1 N N N 18.749 37.884 95.014 -0.855 -0.694 0.272  "C'"   MEA 6  
MEA "C1'"  "C1'"  C 0 1 Y N N 19.695 38.967 95.548 -0.499 -0.386 -1.159 "C1'"  MEA 7  
MEA "C2'"  "C2'"  C 0 1 Y N N 20.942 38.614 96.098 0.570  -1.025 -1.758 "C2'"  MEA 8  
MEA "C3'"  "C3'"  C 0 1 Y N N 21.840 39.623 96.506 0.896  -0.742 -3.072 "C3'"  MEA 9  
MEA "C4'"  "C4'"  C 0 1 Y N N 21.487 40.981 96.366 0.152  0.177  -3.786 "C4'"  MEA 10 
MEA "C5'"  "C5'"  C 0 1 Y N N 20.241 41.333 95.825 -0.918 0.815  -3.187 "C5'"  MEA 11 
MEA "C6'"  "C6'"  C 0 1 Y N N 19.345 40.328 95.417 -1.247 0.529  -1.875 "C6'"  MEA 12 
MEA OXT    OXT    O 0 1 N Y N 15.747 35.989 96.206 0.269  -0.946 3.326  OXT    MEA 13 
MEA H1C1   1H1C   H 0 0 N N N 19.863 34.758 97.600 3.051  1.300  1.162  H1C1   MEA 14 
MEA H1C2   2H1C   H 0 0 N N N 19.992 35.541 95.988 1.577  2.131  0.610  H1C2   MEA 15 
MEA H1C3   3H1C   H 0 0 N N N 18.568 34.618 96.362 1.751  1.670  2.320  H1C3   MEA 16 
MEA H      H      H 0 1 N N N 19.219 37.227 97.552 1.489  -0.098 0.024  H      MEA 17 
MEA H3     H3     H 0 1 N N N 17.280 38.198 96.586 -0.373 1.284  0.972  H3     MEA 18 
MEA "H'C1" "1H'C" H 0 0 N N N 18.182 38.252 94.127 -0.579 -1.724 0.501  "H'C1" MEA 19 
MEA "H'C2" "2H'C" H 0 0 N N N 19.321 37.056 94.533 -1.927 -0.565 0.416  "H'C2" MEA 20 
MEA "H2'"  "H2'"  H 0 1 N N N 21.216 37.551 96.210 1.151  -1.744 -1.200 "H2'"  MEA 21 
MEA "H3'"  "H3'"  H 0 1 N N N 22.819 39.349 96.935 1.732  -1.240 -3.539 "H3'"  MEA 22 
MEA "H4'"  "H4'"  H 0 1 N N N 22.192 41.768 96.682 0.407  0.399  -4.812 "H4'"  MEA 23 
MEA "H5'"  "H5'"  H 0 1 N N N 19.965 42.396 95.720 -1.499 1.534  -3.745 "H5'"  MEA 24 
MEA "H6'"  "H6'"  H 0 1 N N N 18.365 40.605 94.993 -2.083 1.027  -1.407 "H6'"  MEA 25 
MEA HXT    HXT    H 0 1 N Y N 15.093 35.440 95.789 0.041  -1.144 4.245  HXT    MEA 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 
MEA C1    N      SING N N 1  
MEA C1    H1C1   SING N N 2  
MEA C1    H1C2   SING N N 3  
MEA C1    H1C3   SING N N 4  
MEA N     C3     SING N N 5  
MEA N     H      SING N N 6  
MEA C3    C      SING N N 7  
MEA C3    "C'"   SING N N 8  
MEA C3    H3     SING N N 9  
MEA C     O      DOUB N N 10 
MEA C     OXT    SING N N 11 
MEA "C'"  "C1'"  SING N N 12 
MEA "C'"  "H'C1" SING N N 13 
MEA "C'"  "H'C2" SING N N 14 
MEA "C1'" "C2'"  DOUB Y N 15 
MEA "C1'" "C6'"  SING Y N 16 
MEA "C2'" "C3'"  SING Y N 17 
MEA "C2'" "H2'"  SING N N 18 
MEA "C3'" "C4'"  DOUB Y N 19 
MEA "C3'" "H3'"  SING N N 20 
MEA "C4'" "C5'"  SING Y N 21 
MEA "C4'" "H4'"  SING N N 22 
MEA "C5'" "C6'"  DOUB Y N 23 
MEA "C5'" "H5'"  SING N N 24 
MEA "C6'" "H6'"  SING N N 25 
MEA 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 
MEA SMILES           ACDLabs              10.04 "O=C(O)C(NC)Cc1ccccc1"                                                                             
MEA InChI            InChI                1.02b "InChI=1/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1/f/h12H" 
MEA InChIKey         InChI                1.02b SCIFESDRCALIIM-MTKRLYFKDG                                                                          
MEA SMILES_CANONICAL CACTVS               3.341 "CN[C@@H](Cc1ccccc1)C(O)=O"                                                                        
MEA SMILES           CACTVS               3.341 "CN[CH](Cc1ccccc1)C(O)=O"                                                                          
MEA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN[C@@H](Cc1ccccc1)C(=O)O"                                                                        
MEA SMILES           "OpenEye OEToolkits" 1.5.0 "CNC(Cc1ccccc1)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 
MEA "SYSTEMATIC NAME" ACDLabs              10.04 N-methyl-L-phenylalanine                     
MEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-methylamino-3-phenyl-propanoic acid" 
# 
