data_MHO
# 
_chem_comp.id                                    MHO 
_chem_comp.name                                  S-OXYMETHIONINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H11 N O3 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                    2009-01-07 
_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                        165.211 
_chem_comp.one_letter_code                       M 
_chem_comp.three_letter_code                     MHO 
_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        1EK0 
_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 
MHO N   N   N 0 1 N N N 16.148 5.104  -8.911 -1.797 -0.400 -1.472 N   MHO 1  
MHO CA  CA  C 0 1 N N S 15.753 4.054  -7.971 -0.566 0.400  -1.524 CA  MHO 2  
MHO CB  CB  C 0 1 N N N 16.264 2.681  -8.427 0.285  0.107  -0.288 CB  MHO 3  
MHO CG  CG  C 0 1 N N N 17.597 2.026  -8.160 -0.504 0.467  0.972  CG  MHO 4  
MHO SD  SD  S 0 1 N N S 17.469 0.287  -8.812 0.506  0.120  2.438  SD  MHO 5  
MHO CE  CE  C 0 1 N N N 16.159 -0.589 -7.982 -0.648 0.626  3.743  CE  MHO 6  
MHO C   C   C 0 1 N N N 16.193 4.356  -6.540 0.210  0.046  -2.765 C   MHO 7  
MHO O   O   O 0 1 N N N 15.553 3.955  -5.584 0.137  -1.067 -3.227 O   MHO 8  
MHO OXT OXT O 0 1 N Y N 17.304 5.070  -6.383 0.985  0.968  -3.358 OXT MHO 9  
MHO OD1 OD1 O 0 1 N N N 19.140 0.360  -8.730 0.742  -1.277 2.530  OD1 MHO 10 
MHO H   1HN H 0 1 N N N 15.808 6.016  -8.607 -2.230 -0.208 -0.581 H   MHO 11 
MHO H2  2HN H 0 1 N Y N 15.847 4.888  -9.861 -1.512 -1.368 -1.453 H2  MHO 12 
MHO HA  HA  H 0 1 N N N 14.638 4.028  -7.967 -0.823 1.459  -1.546 HA  MHO 13 
MHO HB2 1HB H 0 1 N N N 15.499 1.949  -8.075 1.198  0.702  -0.326 HB2 MHO 14 
MHO HB3 2HB H 0 1 N N N 16.148 2.676  -9.536 0.542  -0.951 -0.266 HB3 MHO 15 
MHO HG2 1HG H 0 1 N N N 18.460 2.593  -8.580 -1.417 -0.127 1.011  HG2 MHO 16 
MHO HG3 2HG H 0 1 N N N 17.907 2.075  -7.090 -0.761 1.526  0.950  HG3 MHO 17 
MHO HE1 1HE H 0 1 N N N 16.082 -1.630 -8.372 -0.182 0.477  4.717  HE1 MHO 18 
MHO HE2 2HE H 0 1 N N N 16.281 -0.568 -6.874 -0.899 1.679  3.617  HE2 MHO 19 
MHO HE3 3HE H 0 1 N N N 15.187 -0.046 -8.050 -1.555 0.025  3.678  HE3 MHO 20 
MHO HXT HXT H 0 1 N Y N 17.577 5.257  -5.492 1.484  0.741  -4.154 HXT MHO 21 
# 
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 
MHO N   CA  SING N N 1  
MHO N   H   SING N N 2  
MHO N   H2  SING N N 3  
MHO CA  CB  SING N N 4  
MHO CA  C   SING N N 5  
MHO CA  HA  SING N N 6  
MHO CB  CG  SING N N 7  
MHO CB  HB2 SING N N 8  
MHO CB  HB3 SING N N 9  
MHO CG  SD  SING N N 10 
MHO CG  HG2 SING N N 11 
MHO CG  HG3 SING N N 12 
MHO SD  CE  SING N N 13 
MHO SD  OD1 DOUB N N 14 
MHO CE  HE1 SING N N 15 
MHO CE  HE2 SING N N 16 
MHO CE  HE3 SING N N 17 
MHO C   O   DOUB N N 18 
MHO C   OXT SING N N 19 
MHO OXT HXT SING N N 20 
# 
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 
MHO SMILES           ACDLabs              10.04 "O=C(O)C(N)CCS(=O)C"                                                                  
MHO InChI            InChI                1.02b "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1/f/h7H" 
MHO InChIKey         InChI                1.02b QEFRNWWLZKMPFJ-QNYQGCBEDM                                                             
MHO SMILES_CANONICAL CACTVS               3.341 "C[S@](=O)CC[C@H](N)C(O)=O"                                                           
MHO SMILES           CACTVS               3.341 "C[S](=O)CC[CH](N)C(O)=O"                                                             
MHO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[S@](=O)CC[C@@H](C(=O)O)N"                                                          
MHO SMILES           "OpenEye OEToolkits" 1.5.0 "CS(=O)CCC(C(=O)O)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 
MHO "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid" 
MHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid" 
# 
