data_OLT
# 
_chem_comp.id                                    OLT 
_chem_comp.name                                  O-METHYL-L-THREONINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               THR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-02 
_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                        133.146 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     OLT 
_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 
OLT N    N    N 0 1 N N N 23.325 25.052 18.510 -0.328 -1.842 -0.671 N    OLT 1  
OLT CA   CA   C 0 1 N N S 22.760 26.374 18.513 -0.388 -0.845 0.406  CA   OLT 2  
OLT C    C    C 0 1 N N N 21.392 26.475 17.820 -1.476 0.154  0.105  C    OLT 3  
OLT O    O    O 0 1 N N N 20.760 27.555 17.950 -1.884 0.280  -1.025 O    OLT 4  
OLT CB   CB   C 0 1 N N R 23.708 27.371 17.815 0.956  -0.120 0.505  CB   OLT 5  
OLT OG1  OG1  O 0 1 N N N 23.905 27.009 16.457 1.184  0.628  -0.691 OG1  OLT 6  
OLT CG2  CG2  C 0 1 N N N 25.094 27.322 18.511 2.077  -1.146 0.686  CG2  OLT 7  
OLT CD1  CD1  C 0 1 N N N 24.570 26.040 15.642 1.974  1.761  -0.325 CD1  OLT 8  
OLT OXT  OXT  O 0 1 N Y N 20.870 25.468 17.172 -1.991 0.903  1.093  OXT  OLT 9  
OLT H    1HN  H 0 1 N N N 23.456 24.747 17.566 -1.258 -2.219 -0.769 H    OLT 10 
OLT H2   2HN  H 0 1 N Y N 24.206 25.065 18.981 -0.127 -1.338 -1.522 H2   OLT 11 
OLT HCA  HCA  H 0 1 N N N 22.622 26.616 19.576 -0.603 -1.343 1.351  HCA  OLT 12 
OLT HB   HCB  H 0 1 N N N 23.259 28.374 17.876 0.942  0.557  1.360  HB   OLT 13 
OLT HG21 1HG2 H 0 0 N N N 25.888 27.310 17.749 2.091  -1.823 -0.168 HG21 OLT 14 
OLT HG22 2HG2 H 0 0 N N N 25.215 28.207 19.152 3.034  -0.630 0.757  HG22 OLT 15 
OLT HG23 3HG2 H 0 0 N N N 25.163 26.412 19.126 1.903  -1.717 1.599  HG23 OLT 16 
OLT HD11 1HD1 H 0 0 N N N 24.742 26.458 14.640 2.917  1.423  0.105  HD11 OLT 17 
OLT HD12 2HD1 H 0 0 N N N 25.536 25.778 16.100 2.175  2.365  -1.210 HD12 OLT 18 
OLT HD13 3HD1 H 0 0 N N N 23.946 25.137 15.562 1.434  2.359  0.408  HD13 OLT 19 
OLT HXT  HXT  H 0 1 N Y N 20.006 25.708 16.856 -2.689 1.544  0.900  HXT  OLT 20 
# 
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 
OLT N   CA   SING N N 1  
OLT N   H    SING N N 2  
OLT N   H2   SING N N 3  
OLT CA  C    SING N N 4  
OLT CA  CB   SING N N 5  
OLT CA  HCA  SING N N 6  
OLT C   O    DOUB N N 7  
OLT C   OXT  SING N N 8  
OLT CB  OG1  SING N N 9  
OLT CB  CG2  SING N N 10 
OLT CB  HB   SING N N 11 
OLT OG1 CD1  SING N N 12 
OLT CG2 HG21 SING N N 13 
OLT CG2 HG22 SING N N 14 
OLT CG2 HG23 SING N N 15 
OLT CD1 HD11 SING N N 16 
OLT CD1 HD12 SING N N 17 
OLT CD1 HD13 SING N N 18 
OLT OXT HXT  SING N N 19 
# 
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 
OLT SMILES           ACDLabs              10.04 "O=C(O)C(N)C(OC)C"                                                               
OLT InChI            InChI                1.02b "InChI=1/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m1/s1/f/h7H" 
OLT InChIKey         InChI                1.02b FYCWLJLGIAUCCL-WOJLHLNMDI                                                        
OLT SMILES_CANONICAL CACTVS               3.341 "CO[C@H](C)[C@H](N)C(O)=O"                                                       
OLT SMILES           CACTVS               3.341 "CO[CH](C)[CH](N)C(O)=O"                                                         
OLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)O)N)OC"                                                      
OLT SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N)OC"                                                               
# 
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 
OLT "SYSTEMATIC NAME" ACDLabs              10.04 O-methyl-L-threonine                      
OLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-amino-3-methoxy-butanoic acid" 
# 
