data_SMO
# 
_chem_comp.id                                    SMO 
_chem_comp.name                                  "DIOXOSULFIDOMOLYBDENUM(VI) ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Mo O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        160.004 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SMO 
_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        ? 
_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 
SMO S   S   S  0 1 N N N 133.544 73.587 119.728 0.000  -0.000 -1.888 S   SMO 1 
SMO MO  MO  MO 0 0 N N N 132.056 72.155 120.251 0.000  0.000  0.255  MO  SMO 2 
SMO OM2 OM2 O  0 1 N N N 132.522 72.910 121.792 -1.509 -0.002 1.126  OM2 SMO 3 
SMO OM1 OM1 O  0 1 N N N 130.472 72.739 120.098 1.509  -0.001 1.126  OM1 SMO 4 
# 
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 
SMO S  MO  DOUB N N 1 
SMO MO OM2 DOUB N N 2 
SMO MO OM1 DOUB N N 3 
# 
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 
SMO SMILES           ACDLabs              10.04 O=[Mo](=O)=S                    
SMO InChI            InChI                1.02b InChI=1/Mo.2O.S/rMoO2S/c2-1(3)4 
SMO InChIKey         InChI                1.02b BSDYLDOYZVCHEU-ILILEFDOAS       
SMO SMILES_CANONICAL CACTVS               3.341 O=[Mo](=O)=S                    
SMO SMILES           CACTVS               3.341 O=[Mo](=O)=S                    
SMO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O=[Mo](=O)=S                    
SMO SMILES           "OpenEye OEToolkits" 1.5.0 O=[Mo](=O)=S                    
# 
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 
SMO "SYSTEMATIC NAME" ACDLabs              10.04 dioxo(thioxo)molybdenum        
SMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dioxo-sulfanylidene-molybdenum 
# 
