data_CXM
# 
_chem_comp.id                                    CXM 
_chem_comp.name                                  N-CARBOXYMETHIONINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H11 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               MET 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-02-25
_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                        193.221 
_chem_comp.one_letter_code                       M 
_chem_comp.three_letter_code                     CXM 
_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        ? 
_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 
CXM N   N   N 0 1 N N N 39.214 48.152 36.422 0.691  0.455  -1.020 N   CXM 1  
CXM CA  CA  C 0 1 N N S 37.856 47.966 36.947 -0.499 -0.322 -0.668 CA  CXM 2  
CXM CB  CB  C 0 1 N N N 36.984 47.214 35.974 -0.960 0.059  0.739  CB  CXM 3  
CXM CG  CG  C 0 1 N N N 36.759 47.954 34.672 0.157  -0.238 1.740  CG  CXM 4  
CXM SD  SD  S 0 1 N N N 35.891 46.901 33.485 -0.388 0.214  3.409  SD  CXM 5  
CXM CE  CE  C 0 1 N N N 37.295 45.994 32.900 1.091  -0.233 4.358  CE  CXM 6  
CXM C   C   C 0 1 N N N 37.946 47.148 38.220 -1.600 -0.029 -1.654 C   CXM 7  
CXM O   O   O 0 1 N N N 38.782 46.229 38.253 -2.422 -0.876 -1.912 O   CXM 8  
CXM CN  CN  C 0 1 N N N 39.662 49.338 35.982 1.610  -0.062 -1.858 CN  CXM 9  
CXM ON1 O1  O 0 1 N N N 40.719 49.110 35.410 1.452  -1.174 -2.322 ON1 CXM 10 
CXM ON2 O2  O 0 1 N N N 39.175 50.458 35.879 2.704  0.652  -2.182 ON2 CXM 11 
CXM OXT OXT O 0 1 N Y N 37.106 47.349 39.250 -1.669 1.173  -2.246 OXT CXM 12 
CXM H   HN  H 0 1 N N N 39.899 47.399 36.358 0.817  1.343  -0.650 H   CXM 13 
CXM HA  HA  H 0 1 N N N 37.408 48.971 37.127 -0.260 -1.385 -0.696 HA  CXM 14 
CXM HB2 1HB H 0 1 N N N 37.392 46.194 35.783 -1.846 -0.519 1.001  HB2 CXM 15 
CXM HB3 2HB H 0 1 N N N 36.011 46.938 36.445 -1.199 1.122  0.767  HB3 CXM 16 
CXM HG2 1HG H 0 1 N N N 36.229 48.922 34.831 1.043  0.340  1.478  HG2 CXM 17 
CXM HG3 2HG H 0 1 N N N 37.711 48.353 34.252 0.396  -1.301 1.712  HG3 CXM 18 
CXM HE1 1HE H 0 1 N N N 36.759 45.344 32.168 0.925  -0.018 5.413  HE1 CXM 19 
CXM HE2 2HE H 0 1 N N N 38.151 46.591 32.508 1.295  -1.296 4.232  HE2 CXM 20 
CXM HE3 3HE H 0 1 N N N 37.915 45.477 33.669 1.942  0.345  3.998  HE3 CXM 21 
CXM HO2 HO2 H 0 1 N N N 39.492 51.297 35.567 3.364  0.281  -2.783 HO2 CXM 22 
CXM HXT HXT H 0 1 N Y N 37.162 46.836 40.047 -2.375 1.361  -2.879 HXT CXM 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 
CXM N   CA  SING N N 1  
CXM N   CN  SING N N 2  
CXM N   H   SING N N 3  
CXM CA  CB  SING N N 4  
CXM CA  C   SING N N 5  
CXM CA  HA  SING N N 6  
CXM CB  CG  SING N N 7  
CXM CB  HB2 SING N N 8  
CXM CB  HB3 SING N N 9  
CXM CG  SD  SING N N 10 
CXM CG  HG2 SING N N 11 
CXM CG  HG3 SING N N 12 
CXM SD  CE  SING N N 13 
CXM CE  HE1 SING N N 14 
CXM CE  HE2 SING N N 15 
CXM CE  HE3 SING N N 16 
CXM C   O   DOUB N N 17 
CXM C   OXT SING N N 18 
CXM CN  ON1 DOUB N N 19 
CXM CN  ON2 SING N N 20 
CXM ON2 HO2 SING N N 21 
CXM OXT HXT SING N N 22 
# 
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 
CXM SMILES           ACDLabs              10.04 "O=C(O)NC(C(=O)O)CCSC"                                                                              
CXM InChI            InChI                1.02b "InChI=1/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H" 
CXM InChIKey         InChI                1.02b LWQBAQJPCYBWJQ-ZEACDCQADU                                                                           
CXM SMILES_CANONICAL CACTVS               3.341 "CSCC[C@H](NC(O)=O)C(O)=O"                                                                          
CXM SMILES           CACTVS               3.341 "CSCC[CH](NC(O)=O)C(O)=O"                                                                           
CXM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@@H](C(=O)O)NC(=O)O"                                                                         
CXM SMILES           "OpenEye OEToolkits" 1.5.0 "CSCCC(C(=O)O)NC(=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 
CXM "SYSTEMATIC NAME" ACDLabs              10.04 N-carboxy-L-methionine                                 
CXM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(carboxyamino)-4-methylsulfanyl-butanoic acid" 
# 
