data_GWN # _chem_comp.id GWN _chem_comp.name "Mo8 cluster" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H15 Mo8 O28" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 7 _chem_comp.pdbx_initial_date 2018-10-24 _chem_comp.pdbx_modified_date 2018-11-09 _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 1230.622 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GWN _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 6H74 _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 GWN O3 O1 O 0 1 N N N 45.844 35.262 31.380 1.646 0.031 1.834 O3 GWN 1 GWN O1 O2 O 0 1 N N N 43.841 35.683 33.556 3.075 -2.692 2.015 O1 GWN 2 GWN O11 O3 O 1 1 N N N 47.010 30.414 31.782 0.099 1.027 -2.161 O11 GWN 3 GWN O12 O4 O 0 1 N N N 45.966 30.961 34.603 2.621 -0.044 -3.024 O12 GWN 4 GWN O13 O5 O 0 1 N N N 42.548 29.846 27.700 -4.334 -1.808 -0.697 O13 GWN 5 GWN O14 O6 O 1 1 N N N 45.439 30.118 27.958 -3.242 0.839 0.003 O14 GWN 6 GWN O15 O7 O 0 1 N N N 43.014 32.213 26.904 -4.013 -1.308 1.920 O15 GWN 7 GWN O16 O8 O 1 1 N N N 47.077 31.585 29.546 -0.442 0.969 0.347 O16 GWN 8 GWN O17 O9 O 0 1 N N N 46.423 31.866 26.012 -3.534 1.404 2.753 O17 GWN 9 GWN O18 O10 O 0 1 N N N 49.752 30.944 32.107 1.198 3.723 -1.953 O18 GWN 10 GWN O19 O11 O 0 1 N N N 48.239 29.522 30.170 -1.338 2.895 -0.989 O19 GWN 11 GWN O2 O12 O 0 1 N N N 43.225 34.994 30.836 0.322 -2.325 2.444 O2 GWN 12 GWN O20 O13 O 0 1 N N N 47.938 32.832 27.442 -0.784 1.946 2.970 O20 GWN 13 GWN O22 O14 O 0 1 N N N 45.361 32.440 28.381 -1.512 -0.486 1.757 O22 GWN 14 GWN O24 O15 O 0 1 N N N 42.704 33.185 32.587 0.960 -3.384 -0.027 O24 GWN 15 GWN O25 O16 O 1 1 N N N 44.154 30.391 30.262 -1.912 -1.025 -1.446 O25 GWN 16 GWN O26 O17 O 1 1 N N N 47.659 32.781 32.206 2.315 1.431 -0.787 O26 GWN 17 GWN O27 O18 O 0 1 N N N 47.007 36.542 33.143 4.346 -0.517 2.003 O27 GWN 18 GWN O29 O19 O 0 1 N N N 48.190 29.819 27.402 -2.243 3.358 1.022 O29 GWN 19 GWN O33 O20 O 0 1 N N N 48.482 35.005 34.016 4.915 0.799 -0.320 O33 GWN 20 GWN O34 O21 O 0 1 N N N 49.632 32.887 30.163 0.914 3.465 0.908 O34 GWN 21 GWN O36 O22 O 0 1 N N N 45.964 28.264 30.844 -2.760 1.286 -2.871 O36 GWN 22 GWN O4 O23 O 1 1 N N N 46.025 33.797 33.333 2.890 -1.191 -0.413 O4 GWN 23 GWN O5 O24 O 1 1 N N N 44.962 32.638 31.417 0.231 -0.707 0.101 O5 GWN 24 GWN O6 O25 O 0 1 N N N 42.231 32.087 29.683 -1.848 -2.833 0.533 O6 GWN 25 GWN O7 O26 O 0 1 N N N 44.243 30.858 32.941 0.729 -1.860 -2.362 O7 GWN 26 GWN O8 O27 O 0 1 N N N 42.051 30.512 32.307 -1.186 -3.797 -1.951 O8 GWN 27 GWN O9 O28 O 0 1 N N N 48.826 35.259 31.233 3.483 2.174 1.691 O9 GWN 28 GWN MO1 MO1 MO 0 0 N N N 44.244 34.401 32.285 1.614 -1.801 1.006 MO1 GWN 29 GWN MO2 MO2 MO 0 0 N N N 43.172 31.654 31.481 -0.500 -2.279 -0.844 MO2 GWN 30 GWN MO3 MO3 MO 0 0 N N N 47.546 34.892 32.437 3.208 0.470 0.682 MO3 GWN 31 GWN MO4 MO4 MO 0 0 N N N 46.043 31.682 32.974 1.442 -0.256 -1.415 MO4 GWN 32 GWN MO5 MO5 MO 0 0 N N N 43.527 31.199 28.285 -2.792 -1.080 0.353 MO5 GWN 33 GWN MO6 MO6 MO 0 0 N N N 48.527 31.398 30.885 0.565 2.318 -0.675 MO6 GWN 34 GWN MO7 MO7 MO 0 0 N N N 46.255 29.815 30.029 -1.673 0.929 -1.240 MO7 GWN 35 GWN MO8 MO8 MO 0 0 N N N 46.923 31.318 27.706 -2.003 1.435 1.467 MO8 GWN 36 GWN H1 H1 H 0 1 N N N 43.090 35.400 34.065 2.855 -3.582 2.323 H1 GWN 37 GWN H2 H2 H 0 1 N N N 45.507 31.551 35.190 3.557 0.068 -2.813 H2 GWN 38 GWN H3 H3 H 0 1 N N N 41.628 30.078 27.744 -4.811 -2.522 -0.252 H3 GWN 39 GWN H4 H4 H 0 1 N N N 43.424 33.068 26.969 -3.592 -1.711 2.692 H4 GWN 40 GWN H5 H5 H 0 1 N N N 47.054 32.495 25.683 -3.328 0.987 3.601 H5 GWN 41 GWN H6 H6 H 0 1 N N N 50.591 31.322 31.870 0.879 4.612 -1.749 H6 GWN 42 GWN H7 H7 H 0 1 N N N 42.321 34.729 30.955 0.516 -3.179 2.855 H7 GWN 43 GWN H8 H8 H 0 1 N N N 48.858 32.596 27.415 -1.020 2.779 3.402 H8 GWN 44 GWN H9 H9 H 0 1 N N N 47.626 36.820 33.808 4.989 -1.116 1.598 H9 GWN 45 GWN H10 H10 H 0 1 N N N 49.060 30.166 27.242 -3.162 3.614 0.867 H10 GWN 46 GWN H11 H11 H 0 1 N N N 49.341 34.614 33.904 5.645 1.104 0.236 H11 GWN 47 GWN H12 H12 H 0 1 N N N 50.423 32.534 29.772 1.825 3.782 0.970 H12 GWN 48 GWN H13 H13 H 0 1 N N N 45.561 27.656 30.235 -3.524 0.702 -2.970 H13 GWN 49 GWN H14 H14 H 0 1 N N N 42.119 29.654 31.905 -0.493 -4.303 -2.397 H14 GWN 50 GWN H15 H15 H 0 1 N N N 49.680 35.118 31.625 3.425 2.075 2.652 H15 GWN 51 # 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 GWN O3 MO1 SING N N 1 GWN O3 MO3 SING N N 2 GWN O1 MO1 SING N N 3 GWN O11 MO4 SING N N 4 GWN O11 MO6 SING N N 5 GWN O11 MO7 SING N N 6 GWN O12 MO4 SING N N 7 GWN O13 MO5 SING N N 8 GWN O14 MO5 SING N N 9 GWN O14 MO7 SING N N 10 GWN O14 MO8 SING N N 11 GWN O15 MO5 SING N N 12 GWN O16 MO6 SING N N 13 GWN O16 MO7 SING N N 14 GWN O16 MO8 SING N N 15 GWN O17 MO8 SING N N 16 GWN O18 MO6 SING N N 17 GWN O19 MO6 SING N N 18 GWN O19 MO7 SING N N 19 GWN O2 MO1 SING N N 20 GWN O20 MO8 SING N N 21 GWN O22 MO5 SING N N 22 GWN O22 MO8 SING N N 23 GWN O24 MO1 SING N N 24 GWN O24 MO2 SING N N 25 GWN O25 MO2 SING N N 26 GWN O25 MO5 SING N N 27 GWN O25 MO7 SING N N 28 GWN O26 MO3 SING N N 29 GWN O26 MO4 SING N N 30 GWN O26 MO6 SING N N 31 GWN O27 MO3 SING N N 32 GWN O29 MO8 SING N N 33 GWN O33 MO3 SING N N 34 GWN O34 MO6 SING N N 35 GWN O36 MO7 SING N N 36 GWN O4 MO1 SING N N 37 GWN O4 MO3 SING N N 38 GWN O4 MO4 SING N N 39 GWN O5 MO1 SING N N 40 GWN O5 MO2 SING N N 41 GWN O5 MO4 SING N N 42 GWN O6 MO2 SING N N 43 GWN O6 MO5 SING N N 44 GWN O7 MO2 SING N N 45 GWN O7 MO4 SING N N 46 GWN O8 MO2 SING N N 47 GWN O9 MO3 SING N N 48 GWN O1 H1 SING N N 49 GWN O12 H2 SING N N 50 GWN O13 H3 SING N N 51 GWN O15 H4 SING N N 52 GWN O17 H5 SING N N 53 GWN O18 H6 SING N N 54 GWN O2 H7 SING N N 55 GWN O20 H8 SING N N 56 GWN O27 H9 SING N N 57 GWN O29 H10 SING N N 58 GWN O33 H11 SING N N 59 GWN O34 H12 SING N N 60 GWN O36 H13 SING N N 61 GWN O8 H14 SING N N 62 GWN O9 H15 SING N N 63 # 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 GWN InChI InChI 1.03 InChI=1S/8Mo.15H2O.13O/h;;;;;;;;15*1H2;;;;;;;;;;;;;/q3*+1;3*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;7*+1/p-15 GWN InChIKey InChI 1.03 IZBWZCCEFXYSQI-UHFFFAOYSA-A GWN SMILES_CANONICAL CACTVS 3.385 "O[Mo]12(O)(O)O[Mo]34(O)(O)O[Mo]567(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O)[O+]8[Mo]%11%12(O)(O[Mo]%13(O)(O)([O+]1[Mo](O)(O5)([O+]23)([O+]46)[O+]%11%13)[O+]%10%12)[O+]79" GWN SMILES CACTVS 3.385 "O[Mo]12(O)(O)O[Mo]34(O)(O)O[Mo]567(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O)[O+]8[Mo]%11%12(O)(O[Mo]%13(O)(O)([O+]1[Mo](O)(O5)([O+]23)([O+]46)[O+]%11%13)[O+]%10%12)[O+]79" GWN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O[Mo]12(O[Mo]34([O+]1[Mo]567([O+]2[Mo]8(O5)([O+]6[Mo]912([O+]8[Mo]5([O+]9[Mo]6(O5)([O+]1[Mo]([O+]73)(O4)(O6)(O2)O)(O)O)(O)(O)O)O)(O)O)O)(O)O)(O)O" GWN SMILES "OpenEye OEToolkits" 2.0.7 "O[Mo]12(O[Mo]34([O+]1[Mo]567([O+]2[Mo]8(O5)([O+]6[Mo]912([O+]8[Mo]5([O+]9[Mo]6(O5)([O+]1[Mo]([O+]73)(O4)(O6)(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 GWN "Create component" 2018-10-24 RCSB GWN "Initial release" 2018-11-14 RCSB #