data_9UX
#

_chem_comp.id                                   9UX
_chem_comp.name                                 "dioxo(di-mu-sulfide)dimolybdenum"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "H4 Mo2 O2 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-08
_chem_comp.pdbx_modified_date                   2019-03-29
_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                       292.041
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9UX
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_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
#   #
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
9UX  MO1  MO1  MO  0  0  N  N  N  -34.047  -32.255   2.474  -1.679   0.100   0.237  MO1  9UX   1  
9UX  MO2  MO2  MO  0  0  N  N  N  -32.769  -32.744  -0.089   1.679   0.100   0.237  MO2  9UX   2  
9UX  O1   O1   O   0  1  N  N  N  -32.858  -32.186   3.490  -2.746  -0.699  -0.886  O1   9UX   3  
9UX  O2   O2   O   0  1  N  N  N  -31.371  -32.979   0.314   2.746  -0.699  -0.886  O2   9UX   4  
9UX  S1   S1   S   0  1  N  N  N  -34.017  -34.182   1.230  -0.000  -1.588  -0.106  S1   9UX   5  
9UX  S2   S2   S   0  1  N  N  N  -33.588  -30.732   0.763   0.000   1.619  -0.576  S2   9UX   6  
9UX  H3   H3   H   0  1  N  N  N        ?        ?       ?   2.809   1.418   0.441  H3   9UX   7  
9UX  H4   H4   H   0  1  N  N  N        ?        ?       ?   1.755  -0.288   1.940  H4   9UX   8  
9UX  H1   H1   H   0  1  N  N  N        ?        ?       ?  -2.809   1.418   0.441  H1   9UX   9  
9UX  H2   H2   H   0  1  N  N  N        ?        ?       ?  -1.755  -0.288   1.940  H2   9UX  10  
#   #
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
9UX  MO1  O1  DOUB  N  N   1  
9UX  MO1  S1  SING  N  N   2  
9UX  MO1  S2  SING  N  N   3  
9UX  MO2  O2  DOUB  N  N   4  
9UX  MO2  S1  SING  N  N   5  
9UX  MO2  S2  SING  N  N   6  
9UX  MO2  H3  SING  N  N   7  
9UX  MO2  H4  SING  N  N   8  
9UX  MO1  H1  SING  N  N   9  
9UX  MO1  H2  SING  N  N  10  
#   #
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               12.01  "[Mo]1(=O)S[Mo](=O)S1"  
9UX  InChI             InChI                 1.03   InChI=1S/2Mo.2O.2S.4H  
9UX  InChIKey          InChI                 1.03   CUCWWCHRPGBDLT-UHFFFAOYSA-N  
9UX  SMILES_CANONICAL  CACTVS                3.385  "O=[MoH2]1S[MoH2](=O)S1"  
9UX  SMILES            CACTVS                3.385  "O=[MoH2]1S[MoH2](=O)S1"  
9UX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "O=[MoH2]1S[MoH2](=O)S1"  
9UX  SMILES            "OpenEye OEToolkits"  2.0.6  "O=[MoH2]1S[MoH2](=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               12.01  "dioxo(di-mu-sulfide)dimolybdenum"  
9UX  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "1,3-dithia-2$l^{6},4$l^{6}-dimolybdacyclobutane 2,4-dioxide"  
#   #
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  
##
