data_M27 # _chem_comp.id M27 _chem_comp.name "bis(mu2-oxo)-octaoxo-dimolybdenum (VI)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "Mo2 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "dimolybdate [Mo(VI)2O10]8-" _chem_comp.pdbx_formal_charge -8 _chem_comp.pdbx_initial_date 2013-06-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 351.874 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M27 _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 4BRF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 M27 MO1 MO1 MO 0 0 N N N 78.196 13.638 -7.989 -1.414 -0.000 0.000 MO1 M27 1 M27 O1 O1 O -1 1 N N N 76.893 14.729 -7.758 -2.828 -0.000 -1.414 O1 M27 2 M27 O7 O7 O -1 1 N N N 78.125 13.283 -9.653 -1.414 2.000 -0.000 O7 M27 3 M27 MO2 MO2 MO 0 0 N N N 78.538 11.151 -5.976 1.414 0.000 -0.000 MO2 M27 4 M27 O2 O2 O 0 1 N N N 77.254 11.901 -7.446 -0.000 -0.000 -1.414 O2 M27 5 M27 O4 O4 O -1 1 N N N 79.808 10.933 -4.836 1.414 -2.000 0.000 O4 M27 6 M27 O6 O6 O -1 1 N Y N 79.725 14.944 -7.762 -2.828 0.000 1.414 O6 M27 7 M27 O8 O8 O -1 1 N N N 79.021 9.747 -6.845 1.414 2.000 -0.000 O8 M27 8 M27 O3 O3 O -1 1 N N N 77.212 10.510 -5.073 2.828 0.000 1.414 O3 M27 9 M27 O5 O5 O 0 1 N Y N 79.991 12.613 -7.118 0.000 0.000 1.414 O5 M27 10 M27 O10 O10 O -1 1 N Y N ? ? ? 2.828 -0.000 -1.414 O10 M27 11 M27 O9 O9 O -1 1 N Y N 78.047 13.409 -5.241 -1.414 -2.000 0.000 O9 M27 12 # # 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 M27 MO1 O1 SING N N 1 M27 MO1 O6 SING N N 2 M27 MO1 O7 SING N N 3 M27 MO1 O2 SING N N 4 M27 MO1 O9 SING N N 5 M27 MO1 O5 SING N N 6 M27 MO2 O4 SING N N 7 M27 MO2 O8 SING N N 8 M27 MO2 O2 SING N N 9 M27 MO2 O3 SING N N 10 M27 MO2 O5 SING N N 11 M27 MO2 O10 SING N N 12 # # 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 M27 InChI InChI 1.03 "InChI=1S/2Mo.10O/q;;;;8*-1" M27 InChIKey InChI 1.03 OMHJAEGSJTZMPB-UHFFFAOYSA-N M27 SMILES_CANONICAL CACTVS 3.385 "[O-][Mo]1([O-])([O-])([O-])O[Mo]([O-])([O-])([O-])([O-])O1" M27 SMILES CACTVS 3.385 "[O-][Mo]1([O-])([O-])([O-])O[Mo]([O-])([O-])([O-])([O-])O1" M27 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[O-][Mo]1(O[Mo](O1)([O-])([O-])([O-])[O-])([O-])([O-])[O-]" M27 SMILES "OpenEye OEToolkits" 1.7.6 "[O-][Mo]1(O[Mo](O1)([O-])([O-])([O-])[O-])([O-])([O-])[O-]" # _pdbx_chem_comp_identifier.comp_id M27 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "2,2,2,2,4,4,4,4-octakis(oxidanidyl)-1,3-dioxa-2$l^{6},4$l^{6}-dimolybdacyclobutane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M27 "Create component" 2013-06-04 EBI M27 "Modify model coordinates code" 2013-06-21 EBI M27 "Modify value order" 2013-06-21 EBI M27 "Other modification" 2014-05-14 RCSB M27 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id M27 _pdbx_chem_comp_synonyms.name "dimolybdate [Mo(VI)2O10]8-" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##