data_6LL # _chem_comp.id 6LL _chem_comp.name "TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "Mo3 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-27 _chem_comp.pdbx_modified_date 2014-09-05 _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 511.812 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6LL _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 4BVP _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 6LL MO3 MO3 MO 0 0 N N N 79.785 -13.424 34.758 -2.938 -0.236 -0.040 MO3 6LL 1 6LL O3 O3 O 0 1 N N N 78.289 -14.035 35.853 -1.108 -0.674 -0.718 O3 6LL 2 6LL MO2 MO2 MO 0 0 N N N 77.795 -13.849 37.789 0.331 0.490 0.022 MO2 6LL 3 6LL O2 O2 O 0 1 N Y N 79.756 -14.062 38.496 1.290 -1.078 0.818 O2 6LL 4 6LL O4 O4 O 0 1 N N N 76.304 -13.062 37.317 -0.278 1.910 -0.771 O4 6LL 5 6LL O8 O8 O 0 1 N N N 77.305 -15.422 38.097 -0.510 0.819 1.504 O8 6LL 6 6LL MO1 MO1 MO 0 0 N N N 79.798 -12.594 39.931 2.917 -0.267 -0.022 MO1 6LL 7 6LL O7 O7 O 0 1 N N N 80.375 -13.530 41.210 3.843 -0.437 1.436 O7 6LL 8 6LL O1 O1 O 0 1 N N N 81.194 -11.742 39.334 3.415 -1.789 -0.693 O1 6LL 9 6LL O5 O5 O 0 1 N Y N 79.392 -11.438 35.690 -2.447 1.417 0.216 O5 6LL 10 6LL O6 O6 O 0 1 N Y N 81.295 -13.596 36.464 -3.443 0.164 -1.660 O6 6LL 11 6LL O9 O9 O 0 1 N Y N 81.548 -12.536 34.297 -4.533 0.146 0.551 O9 6LL 12 6LL O18 O18 O 0 1 N Y N 77.572 -13.115 39.836 2.016 1.417 0.599 O18 6LL 13 6LL O13 O13 O 0 1 N Y N 78.823 -11.187 40.756 4.166 0.622 -0.840 O13 6LL 14 6LL O14 O14 O 0 1 N Y N 78.608 -11.746 37.851 1.591 0.087 -1.488 O14 6LL 15 6LL O11 O11 O 0 1 N N N 80.097 -15.025 34.257 -3.429 -1.890 -0.296 O11 6LL 16 6LL O12 O12 O 0 1 N N N 78.888 -12.729 33.511 -2.433 -0.636 1.580 O12 6LL 17 # 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 6LL MO3 O11 DOUB N N 1 6LL MO3 O12 DOUB N N 2 6LL MO3 O5 DOUB N N 3 6LL MO3 O6 DOUB N N 4 6LL MO3 O9 DOUB N N 5 6LL MO3 O3 SING N N 6 6LL O3 MO2 SING N N 7 6LL MO2 O2 SING N N 8 6LL MO2 O4 DOUB N N 9 6LL MO2 O8 DOUB N N 10 6LL MO2 O18 SING N N 11 6LL MO1 O7 DOUB N N 12 6LL MO1 O1 DOUB N N 13 6LL MO2 O14 SING N N 14 6LL MO1 O13 DOUB N N 15 6LL MO1 O2 SING N N 16 6LL MO1 O14 SING N N 17 6LL MO1 O18 SING N N 18 # 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 6LL InChI InChI 1.03 InChI=1S/3Mo.14O 6LL InChIKey InChI 1.03 VGYKEVLINQLXTN-UHFFFAOYSA-N 6LL SMILES_CANONICAL CACTVS 3.385 "O=[Mo]12(=O)(O[Mo](=O)(=O)(=O)(O1)O2)O[Mo](=O)(=O)(=O)(=O)=O" 6LL SMILES CACTVS 3.385 "O=[Mo]12(=O)(O[Mo](=O)(=O)(=O)(O1)O2)O[Mo](=O)(=O)(=O)(=O)=O" 6LL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "O=[Mo]12(=O)(=O)O[Mo](=O)(=O)(O1)(O2)O[Mo](=O)(=O)(=O)(=O)=O" 6LL SMILES "OpenEye OEToolkits" 1.9.2 "O=[Mo]12(=O)(=O)O[Mo](=O)(=O)(O1)(O2)O[Mo](=O)(=O)(=O)(=O)=O" # 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 6LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "pentakis(oxidanylidene)-[[1,1,1,3,3-pentakis(oxidanylidene)-2,4,5-trioxa-1$l^{9},3$l^{8}-dimolybdabicyclo[1.1.1]pentan-3-yl]oxy]molybdenum" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6LL "Create component" 2013-06-27 EBI 6LL "Other modification" 2013-07-01 EBI 6LL "Other modification" 2013-08-01 EBI 6LL "Initial release" 2014-02-12 RCSB 6LL "Modify descriptor" 2014-09-05 RCSB #