data_2MT
# 
_chem_comp.id                                    2MT 
_chem_comp.name                                  "(4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H11 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               PRO 
_chem_comp.pdbx_synonyms                         "2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID;(DMT)THIAZOLIDINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-02-16 
_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                        161.222 
_chem_comp.one_letter_code                       P 
_chem_comp.three_letter_code                     2MT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1SBU 
_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 
2MT N    N    N 0 1 N N N 7.014  1.138  -0.125 1.524  -0.415 -2.448 N    2MT 1  
2MT CA   CA   C 0 1 N N R 6.218  1.753  0.996  1.984  -0.153 -1.076 CA   2MT 2  
2MT C    C    C 0 1 N N N 4.665  1.478  0.795  0.901  -0.611 -0.153 C    2MT 3  
2MT O    O    O 0 1 N N N 4.242  1.418  -0.367 -0.164 -1.094 -0.506 O    2MT 4  
2MT CB   CB   C 0 1 N N N 6.446  3.299  0.909  2.243  1.338  -0.937 CB   2MT 5  
2MT SG   SG   S 0 1 N N N 6.594  3.649  -0.837 3.066  1.773  -2.485 SG   2MT 6  
2MT CD1  CD1  C 0 1 N N N 7.400  2.088  -1.227 2.449  0.288  -3.360 CD1  2MT 7  
2MT CD2  CD2  C 0 1 N N N 8.917  2.382  -1.274 1.707  0.720  -4.627 CD2  2MT 8  
2MT CD3  CD3  C 0 1 N N N 6.850  1.709  -2.622 3.628  -0.621 -3.719 CD3  2MT 9  
2MT OXT  OXT  O 0 1 N Y N ?      ?      ?      1.260  -0.414 1.139  OXT  2MT 10 
2MT H    HN   H 0 1 N N N 6.517  0.335  -0.510 1.518  -1.417 -2.638 H    2MT 11 
2MT HA   HA   H 0 1 N N N 6.676  1.318  1.930  2.884  -0.737 -0.850 HA   2MT 12 
2MT HB2  2HB  H 0 1 N N N 5.624  3.916  1.331  1.318  1.917  -0.839 HB2  2MT 13 
2MT HB3  1HB  H 0 1 N N N 7.376  3.688  1.380  2.885  1.563  -0.080 HB3  2MT 14 
2MT HD21 1HD2 H 0 0 N N N 9.509  1.495  -1.565 0.706  1.088  -4.381 HD21 2MT 15 
2MT HD22 2HD2 H 0 0 N N N 9.298  2.721  -0.292 2.252  1.519  -5.139 HD22 2MT 16 
2MT HD23 3HD2 H 0 0 N N N 9.153  3.182  -2.000 1.603  -0.123 -5.318 HD23 2MT 17 
2MT HD31 1HD3 H 0 0 N N N 5.758  1.538  -2.599 4.108  -1.004 -2.814 HD31 2MT 18 
2MT HD32 2HD3 H 0 0 N N N 7.314  0.791  -3.028 3.289  -1.472 -4.317 HD32 2MT 19 
2MT HD33 3HD3 H 0 0 N N N 7.030  2.512  -3.360 4.376  -0.069 -4.298 HD33 2MT 20 
2MT HXT  HXT  H 0 1 N Y N -0.927 -0.164 -0.120 0.561  -0.707 1.762  HXT  2MT 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 
2MT N   CA   SING N N 1  
2MT N   CD1  SING N N 2  
2MT N   H    SING N N 3  
2MT CA  C    SING N N 4  
2MT CA  CB   SING N N 5  
2MT CA  HA   SING N N 6  
2MT C   O    DOUB N N 7  
2MT C   OXT  SING N N 8  
2MT CB  SG   SING N N 9  
2MT CB  HB2  SING N N 10 
2MT CB  HB3  SING N N 11 
2MT SG  CD1  SING N N 12 
2MT CD1 CD2  SING N N 13 
2MT CD1 CD3  SING N N 14 
2MT CD2 HD21 SING N N 15 
2MT CD2 HD22 SING N N 16 
2MT CD2 HD23 SING N N 17 
2MT CD3 HD31 SING N N 18 
2MT CD3 HD32 SING N N 19 
2MT CD3 HD33 SING N N 20 
2MT OXT HXT  SING N N 21 
# 
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 
2MT SMILES           ACDLabs              10.04 "O=C(O)C1NC(SC1)(C)C"                                                               
2MT InChI            InChI                1.02b "InChI=1/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1/f/h8H" 
2MT InChIKey         InChI                1.02b OCQICQZUUHJWGZ-PLBDYLFSDI                                                           
2MT SMILES_CANONICAL CACTVS               3.341 "CC1(C)N[C@@H](CS1)C(O)=O"                                                          
2MT SMILES           CACTVS               3.341 "CC1(C)N[CH](CS1)C(O)=O"                                                            
2MT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(N[C@@H](CS1)C(=O)O)C"                                                          
2MT SMILES           "OpenEye OEToolkits" 1.5.0 "CC1(NC(CS1)C(=O)O)C"                                                               
# 
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 
2MT "SYSTEMATIC NAME" ACDLabs              10.04 "(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid" 
2MT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid" 
# 
