data_MTS
# 
_chem_comp.id                                    MTS 
_chem_comp.name                                  (4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N2 O4 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        310.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MTS 
_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        1CIN 
_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 
MTS S1   S1   S 0 1 Y N N -6.122 3.602  15.518 -1.542 -0.143 0.794  S1   MTS 1  
MTS C2   C2   C 0 1 Y N N -5.297 2.128  15.651 -0.087 -0.042 1.826  C2   MTS 2  
MTS C3   C3   C 0 1 Y N N -4.024 2.163  15.051 0.901  0.017  0.907  C3   MTS 3  
MTS C4   C4   C 0 1 Y N N -3.795 3.434  14.435 0.599  -0.007 -0.460 C4   MTS 4  
MTS C5   C5   C 0 1 N N S -2.548 3.807  13.701 1.679  0.080  -1.528 C5   MTS 5  
MTS C6   C6   C 0 1 N N N -2.456 5.347  13.455 1.217  -0.515 -2.848 C6   MTS 6  
MTS C7   C7   C 0 1 N N S -3.710 5.944  12.836 0.016  0.259  -3.407 C7   MTS 7  
MTS S8   S8   S 0 1 N N N -4.969 5.907  14.073 -1.426 -0.167 -2.375 S8   MTS 8  
MTS C9   C9   C 0 1 Y N N -4.922 4.282  14.557 -0.719 -0.101 -0.771 C9   MTS 9  
MTS S10  S10  S 0 1 N N N -5.863 0.903  16.714 0.028  -0.025 3.584  S10  MTS 10 
MTS O11  O11  O 0 1 N N N -7.296 0.883  16.651 -1.168 -0.629 4.056  O11  MTS 11 
MTS O12  O12  O 0 1 N N N -5.286 1.035  18.014 1.345  -0.463 3.889  O12  MTS 12 
MTS N13  N13  N 0 1 N N N -5.326 -0.653 16.127 -0.043 1.555  4.070  N13  MTS 13 
MTS N14  N14  N 0 1 N N N -2.524 3.091  12.403 2.869  -0.645 -1.066 N14  MTS 14 
MTS C15  C15  C 0 1 N N N -3.537 7.416  12.450 0.286  1.763  -3.332 C15  MTS 15 
MTS O16  O16  O 0 1 N N N -6.216 6.223  13.432 -2.387 0.878  -2.349 O16  MTS 16 
MTS O17  O17  O 0 1 N N N -4.592 6.694  15.223 -1.791 -1.533 -2.514 O17  MTS 17 
MTS C18  C18  C 0 1 N N N -1.172 3.217  11.839 4.029  0.001  -1.694 C18  MTS 18 
MTS H3   H3   H 0 1 N N N -3.312 1.320  15.061 1.930  0.084  1.228  H3   MTS 19 
MTS H5   H5   H 0 1 N N N -1.672 3.514  14.325 1.940  1.127  -1.683 H5   MTS 20 
MTS H61  H61  H 0 1 N N N -2.190 5.880  14.397 2.036  -0.473 -3.566 H61  MTS 21 
MTS H62  H62  H 0 1 N N N -1.558 5.594  12.841 0.931  -1.555 -2.692 H62  MTS 22 
MTS H7   H7   H 0 1 N N N -3.950 5.357  11.918 -0.166 -0.033 -4.441 H7   MTS 23 
MTS HN31 1HN3 H 0 0 N N N -5.662 -1.380 16.758 0.005  1.775  5.014  HN31 MTS 24 
MTS HN32 2HN3 H 0 0 N N N -4.315 -0.690 15.994 -0.133 2.261  3.411  HN32 MTS 25 
MTS HN4  HN4  H 0 1 N N N -3.250 3.411  11.762 2.810  -1.575 -1.453 HN4  MTS 26 
MTS H151 1H15 H 0 0 N N N -4.456 7.853  11.996 -0.570 2.307  -3.730 H151 MTS 27 
MTS H152 2H15 H 0 0 N N N -3.195 8.020  13.322 0.448  2.052  -2.293 H152 MTS 28 
MTS H153 3H15 H 0 0 N N N -2.656 7.552  11.779 1.173  2.003  -3.919 H153 MTS 29 
MTS H181 1H18 H 0 0 N N N -1.154 2.678  10.862 4.944  -0.484 -1.355 H181 MTS 30 
MTS H182 2H18 H 0 0 N N N -0.837 4.277  11.752 3.951  -0.087 -2.778 H182 MTS 31 
MTS H183 3H18 H 0 0 N N N -0.378 2.866  12.539 4.052  1.055  -1.416 H183 MTS 32 
# 
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 
MTS S1  C2   SING Y N 1  
MTS S1  C9   SING Y N 2  
MTS C2  C3   DOUB Y N 3  
MTS C2  S10  SING N N 4  
MTS C3  C4   SING Y N 5  
MTS C3  H3   SING N N 6  
MTS C4  C5   SING N N 7  
MTS C4  C9   DOUB Y N 8  
MTS C5  C6   SING N N 9  
MTS C5  N14  SING N N 10 
MTS C5  H5   SING N N 11 
MTS C6  C7   SING N N 12 
MTS C6  H61  SING N N 13 
MTS C6  H62  SING N N 14 
MTS C7  S8   SING N N 15 
MTS C7  C15  SING N N 16 
MTS C7  H7   SING N N 17 
MTS S8  C9   SING N N 18 
MTS S8  O16  DOUB N N 19 
MTS S8  O17  DOUB N N 20 
MTS S10 O11  DOUB N N 21 
MTS S10 O12  DOUB N N 22 
MTS S10 N13  SING N N 23 
MTS N13 HN31 SING N N 24 
MTS N13 HN32 SING N N 25 
MTS N14 C18  SING N N 26 
MTS N14 HN4  SING N N 27 
MTS C15 H151 SING N N 28 
MTS C15 H152 SING N N 29 
MTS C15 H153 SING N N 30 
MTS C18 H181 SING N N 31 
MTS C18 H182 SING N N 32 
MTS C18 H183 SING N N 33 
# 
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 
MTS SMILES           ACDLabs              10.04 O=S(=O)(c1sc2c(c1)C(NC)CC(C)S2(=O)=O)N                                                                                        
MTS InChI            InChI                1.02b InChI=1/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1/f/h10H2 
MTS InChIKey         InChI                1.02b PYXFWOIZPYXNRU-YXPLQRKFDH                                                                                                     
MTS SMILES_CANONICAL CACTVS               3.341 CN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O                                                                            
MTS SMILES           CACTVS               3.341 CN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O                                                                              
MTS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1C[C@@H](c2cc(sc2S1(=O)=O)S(=O)(=O)N)NC                                                                                 
MTS SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(c2cc(sc2S1(=O)=O)S(=O)(=O)N)NC                                                                                          
# 
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 
MTS "SYSTEMATIC NAME" ACDLabs              10.04 "(4S,6S)-6-methyl-4-(methylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide" 
MTS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S,6S)-6-methyl-4-methylamino-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide       
# 
