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 2011-06-04 _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 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" MTS InChI InChI 1.03 "InChI=1S/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" MTS InChIKey InChI 1.03 PYXFWOIZPYXNRU-FSPLSTOPSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MTS "Create component" 1999-07-08 RCSB MTS "Modify descriptor" 2011-06-04 RCSB #