data_9UX # _chem_comp.id 9UX _chem_comp.name "bis(oxido)di-mu-sulfidodimolybdenum" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Mo2 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2018-08-08 _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 288.009 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 6A71 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 9UX MO1 MO1 MO ? 0 N N N N N N -34.047 -32.255 2.474 -34.279 -32.133 2.475 MO1 9UX 1 9UX MO2 MO2 MO ? 0 N N N N N N -32.769 -32.744 -0.089 -32.711 -32.795 -0.196 MO2 9UX 2 9UX O1 O1 O -2 1 N N N N N N -32.858 -32.186 3.490 -32.676 -32.290 3.593 O1 9UX 3 9UX O2 O2 O -2 1 N N N N N N -31.371 -32.979 0.314 -31.078 -33.039 0.321 O2 9UX 4 9UX S1 S1 S -2 1 N N N N N N -34.017 -34.182 1.230 -34.156 -34.006 1.252 S1 9UX 5 9UX S2 S2 S -2 1 N N N N N N -33.588 -30.732 0.763 -33.543 -30.814 0.820 S2 9UX 6 # 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 9UX MO1 O1 DOUB N N 1 Y N 9UX MO1 S1 SING N N 2 Y N 9UX MO1 S2 SING N N 3 Y N 9UX MO2 O2 DOUB N N 4 Y N 9UX MO2 S1 SING N N 5 Y N 9UX MO2 S2 SING N N 6 Y 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 9UX SMILES ACDLabs 14.52 "O=[Mo]1S[Mo](=O)S1" 9UX InChI InChI 1.06 InChI=1S/2Mo.2O.2S 9UX InChIKey InChI 1.06 APXWDZMJEVZWJP-UHFFFAOYSA-N 9UX SMILES_CANONICAL CACTVS 3.385 "O=[Mo]1S[Mo](=O)S1" 9UX SMILES CACTVS 3.385 "O=[Mo]1S[Mo](=O)S1" 9UX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "O=[Mo]1S[Mo](=O)S1" 9UX SMILES "OpenEye OEToolkits" 3.1.0.0 "O=[Mo]1S[Mo](=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 14.52 "bis(oxido)di-mu-sulfidodimolybdenum" 9UX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1,3-dithia-2$l^{4},4$l^{4}-dimolybdacyclobutane 2,4-dioxide" # 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 9UX MO1 5 square-pyramid "square pyramidal" SQP MetalCoord 6A71 2 9UX MO2 5 square-pyramid "square pyramidal" SQP MetalCoord 6A71 # 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 9UX MO1 "@SQP{Mo,S,S,S,S,O}" MetalCoord 6A71 2 2 9UX MO2 "@SQP{Mo,S,S,S,S,O}" MetalCoord 6A71 # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 9UX CYS None "Metal coordination" "Any position" MO1 SG ? ? "Amino-acid side chain" 2 9UX CYS None "Metal coordination" "Any position" MO2 SG ? ? "Amino-acid side chain" # 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 9UX "Other modification" 2026-07-08 RCSB 9UX "Other modification" 2026-07-17 RCSB 9UX "Other modification" 2026-07-31 RCSB #