data_LJB # _chem_comp.id LJB _chem_comp.name "MO(8)-O(26) Cluster" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H15 Mo8 O26" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 7 _chem_comp.pdbx_initial_date 2019-08-20 _chem_comp.pdbx_modified_date 2019-12-13 _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 1198.623 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJB _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 6RKE _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 LJB O11 O1 O 0 1 N N N -12.450 -43.391 -19.432 -12.450 -43.391 -19.432 O11 LJB 1 LJB O12 O2 O 0 1 N N N -10.507 -42.461 -20.767 -10.507 -42.461 -20.767 O12 LJB 2 LJB O13 O3 O 1 1 N N N -10.554 -44.172 -17.445 -10.554 -44.172 -17.445 O13 LJB 3 LJB O14 O4 O 1 1 N N N -8.741 -41.905 -18.567 -8.741 -41.905 -18.567 O14 LJB 4 LJB O21 O5 O 0 1 N N N -8.774 -46.297 -20.215 -8.774 -46.297 -20.215 O21 LJB 5 LJB O22 O6 O 0 1 N N N -11.156 -45.992 -19.141 -11.156 -45.992 -19.141 O22 LJB 6 LJB O23 O7 O 0 1 N N N -10.099 -46.820 -16.924 -10.099 -46.820 -16.924 O23 LJB 7 LJB O24 O8 O 1 1 N N N -7.807 -45.194 -17.596 -7.807 -45.194 -17.596 O24 LJB 8 LJB O25 O9 O 0 1 N N N -9.160 -44.090 -19.711 -9.160 -44.090 -19.711 O25 LJB 9 LJB O31 O10 O 0 1 N N N -7.118 -48.073 -15.742 -7.118 -48.073 -15.742 O31 LJB 10 LJB O32 O11 O 0 1 N N N -7.510 -46.968 -14.063 -7.510 -46.968 -14.063 O32 LJB 11 LJB O33 O12 O 0 1 N N N -5.848 -45.665 -15.634 -5.848 -45.665 -15.634 O33 LJB 12 LJB O34 O13 O 1 1 N N N -8.273 -44.727 -14.792 -8.273 -44.727 -14.792 O34 LJB 13 LJB O41 O14 O 0 1 N N N -11.247 -43.788 -14.449 -11.247 -43.788 -14.449 O41 LJB 14 LJB O51 O15 O 0 1 N N N -5.848 -44.674 -12.588 -5.848 -44.674 -12.588 O51 LJB 15 LJB O52 O16 O 0 1 N N N -5.256 -42.663 -13.538 -5.256 -42.663 -13.538 O52 LJB 16 LJB O53 O17 O 2 1 N N N -7.603 -42.897 -15.261 -7.603 -42.897 -15.261 O53 LJB 17 LJB O61 O18 O 0 1 N N N -7.753 -39.758 -13.395 -7.753 -39.758 -13.395 O61 LJB 18 LJB O62 O19 O 0 1 N N N -5.986 -40.429 -14.822 -5.986 -40.429 -14.822 O62 LJB 19 LJB O63 O20 O 0 1 N N N -7.076 -42.298 -13.455 -7.076 -42.298 -13.455 O63 LJB 20 LJB O64 O21 O 0 1 N N N -8.057 -39.289 -15.782 -8.057 -39.289 -15.782 O64 LJB 21 LJB O71 O22 O 0 1 N N N -10.463 -39.039 -16.658 -10.463 -39.039 -16.658 O71 LJB 22 LJB O72 O23 O 0 1 N N N -9.171 -39.439 -18.893 -9.171 -39.439 -18.893 O72 LJB 23 LJB O73 O24 O 0 1 N N N -10.941 -41.128 -17.918 -10.941 -41.128 -17.918 O73 LJB 24 LJB O74 O25 O 1 1 N N N -9.548 -41.515 -15.639 -9.548 -41.515 -15.639 O74 LJB 25 LJB O81 O26 O 0 1 N N N -5.612 -42.456 -17.898 -5.612 -42.456 -17.898 O81 LJB 26 LJB MO1 MO1 MO 0 0 N N N -10.654 -42.926 -19.007 -10.654 -42.926 -19.007 MO1 LJB 27 LJB MO2 MO2 MO 0 0 N N N -9.458 -45.728 -18.603 -9.458 -45.728 -18.603 MO2 LJB 28 LJB MO3 MO3 MO 0 0 N N N -7.729 -46.385 -15.754 -7.729 -46.385 -15.754 MO3 LJB 29 LJB MO4 MO4 MO 0 0 N N N -9.853 -43.602 -15.572 -9.853 -43.602 -15.572 MO4 LJB 30 LJB MO5 MO5 MO 0 0 N N N -6.273 -43.990 -14.199 -6.273 -43.990 -14.199 MO5 LJB 31 LJB MO6 MO6 MO 0 0 N N N -7.717 -40.920 -14.774 -7.717 -40.920 -14.774 MO6 LJB 32 LJB MO7 MO7 MO 0 0 N N N -9.230 -40.197 -17.261 -9.230 -40.197 -17.261 MO7 LJB 33 LJB MO8 MO8 MO 0 0 N N N -7.256 -43.089 -17.450 -7.256 -43.089 -17.450 MO8 LJB 34 LJB H1 H1 H 0 1 N N N -12.887 -43.714 -18.653 -12.887 -43.714 -18.653 H1 LJB 35 LJB H2 H2 H 0 1 N N N -9.628 -42.143 -20.939 -9.628 -42.143 -20.939 H2 LJB 36 LJB H3 H3 H 0 1 N N N -8.356 -47.142 -20.101 -8.356 -47.142 -20.101 H3 LJB 37 LJB H4 H4 H 0 1 N N N -11.183 -46.705 -19.768 -11.183 -46.705 -19.768 H4 LJB 38 LJB H5 H5 H 0 1 N N N -9.802 -47.719 -16.998 -9.802 -47.719 -16.998 H5 LJB 39 LJB H6 H6 H 0 1 N N N -7.162 -48.420 -14.859 -7.162 -48.420 -14.859 H6 LJB 40 LJB H7 H7 H 0 1 N N N -7.761 -47.882 -14.008 -7.761 -47.882 -14.008 H7 LJB 41 LJB H8 H8 H 0 1 N N N -10.982 -43.539 -13.571 -10.982 -43.539 -13.571 H8 LJB 42 LJB H9 H9 H 0 1 N N N -6.001 -44.020 -11.916 -6.001 -44.021 -11.916 H9 LJB 43 LJB H10 H10 H 0 1 N N N -5.775 -42.130 -12.947 -5.775 -42.130 -12.947 H10 LJB 44 LJB H11 H11 H 0 1 N N N -7.820 -38.871 -13.729 -7.820 -38.871 -13.729 H11 LJB 45 LJB H12 H12 H 0 1 N N N -5.912 -39.507 -14.607 -5.912 -39.507 -14.607 H12 LJB 46 LJB H13 H13 H 0 1 N N N -10.064 -38.449 -16.029 -10.064 -38.449 -16.029 H13 LJB 47 LJB H14 H14 H 0 1 N N N -9.358 -38.510 -18.818 -9.358 -38.511 -18.818 H14 LJB 48 LJB H15 H15 H 0 1 N N N -4.945 -42.947 -17.432 -4.945 -42.947 -17.432 H15 LJB 49 # # 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 LJB O11 MO1 SING N N 1 LJB O12 MO1 SING N N 2 LJB O13 MO1 SING N N 3 LJB O13 MO2 SING N N 4 LJB O13 MO4 SING N N 5 LJB O14 MO1 SING N N 6 LJB O14 MO7 SING N N 7 LJB O14 MO8 SING N N 8 LJB O21 MO2 SING N N 9 LJB O22 MO2 SING N N 10 LJB O23 MO2 SING N N 11 LJB O24 MO2 SING N N 12 LJB O24 MO3 SING N N 13 LJB O24 MO8 SING N N 14 LJB O25 MO1 SING N N 15 LJB O25 MO2 SING N N 16 LJB O31 MO3 SING N N 17 LJB O32 MO3 SING N N 18 LJB O33 MO3 SING N N 19 LJB O33 MO5 SING N N 20 LJB O34 MO3 SING N N 21 LJB O34 MO4 SING N N 22 LJB O34 MO5 SING N N 23 LJB O41 MO4 SING N N 24 LJB O51 MO5 SING N N 25 LJB O52 MO5 SING N N 26 LJB O53 MO4 SING N N 27 LJB O53 MO5 SING N N 28 LJB O53 MO6 SING N N 29 LJB O53 MO8 SING N N 30 LJB O61 MO6 SING N N 31 LJB O62 MO6 SING N N 32 LJB O63 MO5 SING N N 33 LJB O63 MO6 SING N N 34 LJB O64 MO6 SING N N 35 LJB O64 MO7 SING N N 36 LJB O71 MO7 SING N N 37 LJB O72 MO7 SING N N 38 LJB O73 MO1 SING N N 39 LJB O73 MO7 SING N N 40 LJB O74 MO4 SING N N 41 LJB O74 MO6 SING N N 42 LJB O74 MO7 SING N N 43 LJB O81 MO8 SING N N 44 LJB O11 H1 SING N N 45 LJB O12 H2 SING N N 46 LJB O21 H3 SING N N 47 LJB O22 H4 SING N N 48 LJB O23 H5 SING N N 49 LJB O31 H6 SING N N 50 LJB O32 H7 SING N N 51 LJB O41 H8 SING N N 52 LJB O51 H9 SING N N 53 LJB O52 H10 SING N N 54 LJB O61 H11 SING N N 55 LJB O62 H12 SING N N 56 LJB O71 H13 SING N N 57 LJB O72 H14 SING N N 58 LJB O81 H15 SING N N 59 # # 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 LJB InChI InChI 1.03 "InChI=1S/8Mo.15H2O.11O/h;;;;;;;;15*1H2;;;;;;;;;;;/q2*+1;5*+2;+3;;;;;;;;;;;;;;;;;;;;;5*+1;+2/p-15" LJB InChIKey InChI 1.03 BTBGOQYWAXYGKM-UHFFFAOYSA-A LJB SMILES_CANONICAL CACTVS 3.385 "O[Mo]12[O+]3[Mo]4(O)(O)O[Mo]56(O)(O)O[Mo]78(O)(O)O[Mo]9%10(O)(O)O[Mo]%11(O)(O)(O[Mo]3(O)(O)(O)[O+]%11[Mo](O)([O+]45)([O+]79)[O++]168)[O+]2%10" LJB SMILES CACTVS 3.385 "O[Mo]12[O+]3[Mo]4(O)(O)O[Mo]56(O)(O)O[Mo]78(O)(O)O[Mo]9%10(O)(O)O[Mo]%11(O)(O)(O[Mo]3(O)(O)(O)[O+]%11[Mo](O)([O+]45)([O+]79)[O++]168)[O+]2%10" LJB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O[Mo]12[O+]3[Mo]4(O[Mo]56([O+]4[Mo]78([O+2]15[Mo]9(O6)([O+]7[Mo]1(O9)([O+]2[Mo]2(O1)([O+]8[Mo]3(O2)(O)(O)O)(O)O)(O)O)(O)O)O)(O)O)(O)O" LJB SMILES "OpenEye OEToolkits" 2.0.7 "O[Mo]12[O+]3[Mo]4(O[Mo]56([O+]4[Mo]78([O+2]15[Mo]9(O6)([O+]7[Mo]1(O9)([O+]2[Mo]2(O1)([O+]8[Mo]3(O2)(O)(O)O)(O)O)(O)O)(O)O)O)(O)O)(O)O" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LJB "Create component" 2019-08-20 EBI LJB "Initial release" 2019-12-18 RCSB ##