data_MOW
# 
_chem_comp.id                                    MOW 
_chem_comp.name                                  "Oxo(sulfanyl)molybdenum(IV) ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H Mo O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-24 
_chem_comp.pdbx_modified_date                    2008-11-21 
_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                        145.012 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MOW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3BDJ 
_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 
MOW MO1 MO1 MO 0 0 N N N 98.334 -4.377 105.387 0.405  -0.257 0.000  Mo1 MOW 1 
MOW S1  S1  S  0 1 N N N 99.049 -6.544 106.109 -1.931 0.294  -0.000 S1  MOW 2 
MOW O1  O1  O  0 1 N N N 99.048 -3.183 106.316 1.600  1.012  0.000  O1  MOW 3 
MOW HS  HS  H  0 1 N N N 99.179 -7.324 105.077 -2.527 -0.911 -0.000 H1  MOW 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 
MOW S1  HS SING N N 1 
MOW MO1 S1 SING N N 2 
MOW MO1 O1 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 
MOW SMILES           ACDLabs              10.04 O=[Mo]S                                                                   
MOW InChI            InChI                1.02b InChI=1/Mo.O.H2S/h;;1H2/q+1;;/p-1/fMo.O.HS/h;;1h/qm;;-1/rHMoOS/c2-1-3/h3H 
MOW InChIKey         InChI                1.02b LCFBNOLMHXMMKH-PHWNWVGSCB                                                 
MOW SMILES_CANONICAL CACTVS               3.341 S[Mo]=O                                                                   
MOW SMILES           CACTVS               3.341 S[Mo]=O                                                                   
MOW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O=[Mo]S                                                                   
MOW SMILES           "OpenEye OEToolkits" 1.5.0 O=[Mo]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 
MOW "SYSTEMATIC NAME" ACDLabs              10.04 oxo(sulfanyl)molybdenum 
MOW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxo-sulfanyl-molybdenum 
# 
