data_M1M # _chem_comp.id M1M _chem_comp.name "1,1-Methanediyl Bismethanethiosulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 O4 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "S,S'-methylene dimethanesulfonothioate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-12 _chem_comp.pdbx_modified_date 2021-03-13 _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 236.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M1M _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5JV6 _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 M1M S01 S1 S 0 1 N N N -38.101 8.599 -42.183 -0.985 0.388 -1.105 S01 M1M 1 M1M C02 C1 C 0 1 N N N -36.975 9.350 -43.326 -0.000 1.431 0.006 C02 M1M 2 M1M S03 S2 S 0 1 N N N -35.616 8.247 -43.668 0.985 0.379 1.108 S03 M1M 3 M1M H2 H2 H 0 1 N N N -36.585 10.283 -42.892 0.665 2.063 -0.584 H2 M1M 4 M1M H3 H3 H 0 1 N N N -37.505 9.575 -44.263 -0.665 2.058 0.600 H3 M1M 5 M1M S11 S11 S 0 1 N Y N ? ? ? -2.478 -0.305 0.117 S11 M1M 6 M1M O12 O12 O 0 1 N Y N ? ? ? -3.110 -1.324 -0.645 O12 M1M 7 M1M O11 O11 O 0 1 N Y N ? ? ? -1.819 -0.606 1.339 O11 M1M 8 M1M C13 C13 C 0 1 N Y N ? ? ? -3.588 1.115 0.326 C13 M1M 9 M1M S31 S31 S 0 1 N Y N ? ? ? 2.478 -0.304 -0.120 S31 M1M 10 M1M O31 O31 O 0 1 N Y N ? ? ? 3.110 -1.329 0.635 O31 M1M 11 M1M O32 O32 O 0 1 N Y N ? ? ? 1.819 -0.596 -1.344 O32 M1M 12 M1M C33 C33 C 0 1 N Y N ? ? ? 3.588 1.117 -0.317 C33 M1M 13 M1M H1 H1 H 0 1 N Y N ? ? ? -3.969 1.424 -0.647 H1 M1M 14 M1M H4 H4 H 0 1 N Y N ? ? ? -4.421 0.833 0.970 H4 M1M 15 M1M H5 H5 H 0 1 N Y N ? ? ? -3.040 1.940 0.780 H5 M1M 16 M1M H6 H6 H 0 1 N Y N ? ? ? 3.969 1.418 0.659 H6 M1M 17 M1M H7 H7 H 0 1 N Y N ? ? ? 4.421 0.840 -0.963 H7 M1M 18 M1M H8 H8 H 0 1 N Y N ? ? ? 3.040 1.946 -0.765 H8 M1M 19 # # 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 M1M S03 C02 SING N N 1 M1M C02 S01 SING N N 2 M1M C02 H2 SING N N 3 M1M C02 H3 SING N N 4 M1M S01 S11 SING N N 5 M1M S11 O12 DOUB N N 6 M1M S11 O11 DOUB N N 7 M1M S11 C13 SING N N 8 M1M S03 S31 SING N N 9 M1M S31 O31 DOUB N N 10 M1M S31 O32 DOUB N N 11 M1M S31 C33 SING N N 12 M1M C13 H1 SING N N 13 M1M C13 H4 SING N N 14 M1M C13 H5 SING N N 15 M1M C33 H6 SING N N 16 M1M C33 H7 SING N N 17 M1M C33 H8 SING N N 18 # # 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 M1M SMILES ACDLabs 12.01 "S(S(=O)(=O)C)CSS(=O)(=O)C" M1M InChI InChI 1.03 "InChI=1S/C3H8O4S4/c1-10(4,5)8-3-9-11(2,6)7/h3H2,1-2H3" M1M InChIKey InChI 1.03 SFSDVHMSSISWGL-UHFFFAOYSA-N M1M SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)SCS[S](C)(=O)=O" M1M SMILES CACTVS 3.385 "C[S](=O)(=O)SCS[S](C)(=O)=O" M1M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)SCSS(=O)(=O)C" M1M SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)SCSS(=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 M1M "SYSTEMATIC NAME" ACDLabs 12.01 "S,S'-methylene dimethanesulfonothioate" M1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "bis(methylsulfonylsulfanyl)methane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M1M "Create component" 2016-05-12 RCSB M1M "Modify synonyms" 2016-06-29 RCSB M1M "Initial release" 2020-05-27 RCSB M1M "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id M1M _pdbx_chem_comp_synonyms.name "S,S'-methylene dimethanesulfonothioate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##