data_9UX # _chem_comp.id 9UX _chem_comp.name "dioxo(di-mu-sulfide)dimolybdenum" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H4 Mo2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-08 _chem_comp.pdbx_modified_date 2019-03-29 _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 292.041 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9UX _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 6A71 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9UX MO1 MO1 MO 0 0 N N N -34.047 -32.255 2.474 -1.679 0.100 0.237 MO1 9UX 1 9UX MO2 MO2 MO 0 0 N N N -32.769 -32.744 -0.089 1.679 0.100 0.237 MO2 9UX 2 9UX O1 O1 O 0 1 N N N -32.858 -32.186 3.490 -2.746 -0.699 -0.886 O1 9UX 3 9UX O2 O2 O 0 1 N N N -31.371 -32.979 0.314 2.746 -0.699 -0.886 O2 9UX 4 9UX S1 S1 S 0 1 N N N -34.017 -34.182 1.230 -0.000 -1.588 -0.106 S1 9UX 5 9UX S2 S2 S 0 1 N N N -33.588 -30.732 0.763 0.000 1.619 -0.576 S2 9UX 6 9UX H3 H3 H 0 1 N N N ? ? ? 2.809 1.418 0.441 H3 9UX 7 9UX H4 H4 H 0 1 N N N ? ? ? 1.755 -0.288 1.940 H4 9UX 8 9UX H1 H1 H 0 1 N N N ? ? ? -2.809 1.418 0.441 H1 9UX 9 9UX H2 H2 H 0 1 N N N ? ? ? -1.755 -0.288 1.940 H2 9UX 10 # # 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 9UX MO1 O1 DOUB N N 1 9UX MO1 S1 SING N N 2 9UX MO1 S2 SING N N 3 9UX MO2 O2 DOUB N N 4 9UX MO2 S1 SING N N 5 9UX MO2 S2 SING N N 6 9UX MO2 H3 SING N N 7 9UX MO2 H4 SING N N 8 9UX MO1 H1 SING N N 9 9UX MO1 H2 SING N N 10 # # 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 9UX SMILES ACDLabs 12.01 "[Mo]1(=O)S[Mo](=O)S1" 9UX InChI InChI 1.03 InChI=1S/2Mo.2O.2S.4H 9UX InChIKey InChI 1.03 CUCWWCHRPGBDLT-UHFFFAOYSA-N 9UX SMILES_CANONICAL CACTVS 3.385 "O=[MoH2]1S[MoH2](=O)S1" 9UX SMILES CACTVS 3.385 "O=[MoH2]1S[MoH2](=O)S1" 9UX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "O=[MoH2]1S[MoH2](=O)S1" 9UX SMILES "OpenEye OEToolkits" 2.0.6 "O=[MoH2]1S[MoH2](=O)S1" # # 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 9UX "SYSTEMATIC NAME" ACDLabs 12.01 "dioxo(di-mu-sulfide)dimolybdenum" 9UX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,3-dithia-2$l^{6},4$l^{6}-dimolybdacyclobutane 2,4-dioxide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9UX "Create component" 2018-08-08 PDBJ 9UX "Initial release" 2019-04-03 RCSB ##