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                    0 
_chem_comp.pdbx_initial_date                     2000-08-31 
_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                        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        ? 
_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 
# 
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 
MOS MO MO MO 0 0 N N N 66.557 -4.297 43.592 0.003  -0.217 -0.348 MO MOS 1 
MOS S  S  S  0 1 N N N 66.055 -3.159 42.494 -0.055 0.164  2.019  S  MOS 2 
MOS O1 O1 O  0 1 N N N 68.415 -4.618 42.682 -1.410 0.487  -1.086 O1 MOS 3 
MOS O2 O2 O  0 1 N N N 65.901 -6.132 42.766 1.435  0.515  -1.020 O2 MOS 4 
MOS H1 H1 H  0 1 N N N 65.211 -3.013 42.906 1.089  -0.440 2.382  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 
MOS MO S  SING N N 1 
MOS MO O1 DOUB N N 2 
MOS MO O2 DOUB N N 3 
MOS S  H1 SING N N 4 
# 
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 InChI            InChI                1.02b InChI=1/Mo.2O.H2S/h;;;1H2/q+1;;;/p-1/fMo.2O.HS/h;;;1h/qm;;;-1/rHMoO2S/c2-1(3)4/h4H 
MOS InChIKey         InChI                1.02b BDSRWPHSAKXXRG-VBLFSABUCW                                                          
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                                                                        
# 
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 
# 
