data_MOS # _chem_comp.id MOS _chem_comp.name "DIOXOTHIOMOLYBDENUM(VI) ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H Mo O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2000-08-31 _chem_comp.pdbx_modified_date 2026-07-31 _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 161.012 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MOS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FO4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm ? # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 MOS MO MO MO ? 0 N N N N N N 66.557 -4.297 43.592 0.202 0.135 -0.296 MO MOS 1 MOS S S S -1 1 N N N N N N 66.055 -3.159 42.494 -0.758 0.633 1.813 S MOS 2 MOS O1 O1 O -2 1 N N N N N N 68.415 -4.618 42.682 -1.175 0.674 -1.050 O1 MOS 3 MOS O2 O2 O -2 1 N N N N N N 65.901 -6.132 42.766 0.840 1.666 -0.367 O2 MOS 4 MOS H1 H1 H 0 1 N N N N N N 65.211 -3.013 42.906 -1.979 0.612 1.721 H1 MOS 5 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag MOS MO S SING N N 1 Y N MOS MO O1 DOUB N N 2 Y N MOS MO O2 DOUB N N 3 Y N MOS S H1 SING N N 4 N N # 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 MOS SMILES ACDLabs 10.04 "O=[Mo](=O)S" MOS SMILES_CANONICAL CACTVS 3.341 "S[Mo](=O)=O" MOS SMILES CACTVS 3.341 "S[Mo](=O)=O" MOS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "O=[Mo](=O)S" MOS SMILES "OpenEye OEToolkits" 1.5.0 "O=[Mo](=O)S" MOS InChI InChI 1.03 InChI=1S/Mo.2O.H2S/h;;;1H2/q+1;;;/p-1 MOS InChIKey InChI 1.03 BDSRWPHSAKXXRG-UHFFFAOYSA-M # 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 MOS "SYSTEMATIC NAME" ACDLabs 10.04 "dioxo(sulfanyl)molybdenum" MOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dioxo-sulfanyl-molybdenum # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 MOS MO 6 octahedral octahedral OCT MetalCoord 1JRP 2 MOS MO 5 square-pyramid "square pyramidal" SQP MetalCoord 3AM9 # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 MOS MO "@OCT{Mo,N,O,S,S,O,S}" MetalCoord 1JRP 2 2 MOS MO "@SQP{Mo,N,S,S,S,O}" MetalCoord 3AM9 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MOS "Create component" 2000-08-31 RCSB MOS "Modify descriptor" 2011-06-04 RCSB MOS "Other modification" 2026-07-17 RCSB MOS "Other modification" 2026-07-31 RCSB #