data_KBW # _chem_comp.id KBW _chem_comp.name "Re4(mu3-OH)4(CO)12" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 O16 Re4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-10 _chem_comp.pdbx_modified_date 2019-06-14 _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 1144.947 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KBW _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 Y _chem_comp.pdbx_model_coordinates_db_code 6RO3 _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 KBW O1 O1 O 0 1 N N N 102.019 63.738 60.791 ? ? ? O1 KBW 1 KBW C1 C1 C 0 1 N N N 99.284 62.462 61.210 ? ? ? C1 KBW 2 KBW O3 O2 O 0 1 N N N 102.792 66.067 61.665 ? ? ? O3 KBW 3 KBW O2 O3 O 0 1 N N N 106.175 64.991 63.687 ? ? ? O2 KBW 4 KBW C10 C2 C 0 1 N N N 100.659 67.487 59.930 ? ? ? C10 KBW 5 KBW C11 C3 C 0 1 N N N 102.333 65.981 58.617 ? ? ? C11 KBW 6 KBW C12 C4 C 0 1 N N N 99.892 65.052 59.001 ? ? ? C12 KBW 7 KBW C2 C5 C 0 1 N N N 101.033 68.044 63.262 ? ? ? C2 KBW 8 KBW C3 C6 C 0 1 N N N 102.942 66.881 64.683 ? ? ? C3 KBW 9 KBW C4 C7 C 0 1 N N N 100.425 66.175 64.973 ? ? ? C4 KBW 10 KBW C5 C8 C 0 1 N N N 104.966 64.332 60.352 ? ? ? C5 KBW 11 KBW C6 C9 C 0 1 N N N 99.471 62.932 63.844 ? ? ? C6 KBW 12 KBW C7 C10 C 0 1 N N N 105.295 64.730 62.984 ? ? ? C7 KBW 13 KBW C8 C11 C 0 1 N N N 101.184 61.334 62.612 ? ? ? C8 KBW 14 KBW C9 C12 C 0 1 N N N 104.478 62.410 62.138 ? ? ? C9 KBW 15 KBW O10 O4 O 0 1 N N N 98.766 62.829 64.734 ? ? ? O10 KBW 16 KBW O11 O5 O 0 1 N N N 101.472 60.259 62.813 ? ? ? O11 KBW 17 KBW O12 O6 O 0 1 N N N 104.848 61.312 62.269 ? ? ? O12 KBW 18 KBW O13 O7 O 0 1 N N N 100.312 68.572 59.797 ? ? ? O13 KBW 19 KBW O14 O8 O 0 1 N N N 102.950 66.196 57.665 ? ? ? O14 KBW 20 KBW O15 O9 O 0 1 N N N 99.059 64.617 58.293 ? ? ? O15 KBW 21 KBW O16 O10 O 0 1 N N N 100.328 65.268 62.045 ? ? ? O16 KBW 22 KBW O4 O11 O 0 1 N N N 98.508 62.012 60.461 ? ? ? O4 KBW 23 KBW O5 O12 O 0 1 N N N 102.256 64.176 63.365 ? ? ? O5 KBW 24 KBW O6 O13 O 0 1 N N N 99.722 66.125 65.874 ? ? ? O6 KBW 25 KBW O7 O14 O 0 1 N N N 103.777 67.313 65.348 ? ? ? O7 KBW 26 KBW O8 O15 O 0 1 N N N 100.677 69.109 63.088 ? ? ? O8 KBW 27 KBW O9 O16 O 0 1 N N N 105.599 64.390 59.390 ? ? ? O9 KBW 28 KBW RE1 RE1 RE 0 0 N N N 103.849 64.167 61.881 ? ? ? RE1 KBW 29 KBW RE2 RE2 RE 0 0 N N N 101.613 66.242 63.485 ? ? ? RE2 KBW 30 KBW RE3 RE3 RE 0 0 N N N 100.640 63.144 62.348 ? ? ? RE3 KBW 31 KBW RE4 RE4 RE 0 0 N N N 101.284 65.685 60.146 ? ? ? RE4 KBW 32 # # 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 KBW O1 RE1 SING N N 1 KBW O1 RE3 SING N N 2 KBW O1 RE4 SING N N 3 KBW C1 O4 DOUB N N 4 KBW C1 RE3 SING N N 5 KBW O3 RE1 SING N N 6 KBW O3 RE2 SING N N 7 KBW O3 RE4 SING N N 8 KBW O2 C7 DOUB N N 9 KBW C10 O13 DOUB N N 10 KBW C10 RE4 SING N N 11 KBW C11 O14 DOUB N N 12 KBW C11 RE4 SING N N 13 KBW C12 O15 DOUB N N 14 KBW C12 RE4 SING N N 15 KBW C2 O8 DOUB N N 16 KBW C2 RE2 SING N N 17 KBW C3 O7 DOUB N N 18 KBW C3 RE2 SING N N 19 KBW C4 O6 DOUB N N 20 KBW C4 RE2 SING N N 21 KBW C5 O9 DOUB N N 22 KBW C5 RE1 SING N N 23 KBW C6 O10 DOUB N N 24 KBW C6 RE3 SING N N 25 KBW C7 RE1 SING N N 26 KBW C8 O11 DOUB N N 27 KBW C8 RE3 SING N N 28 KBW C9 O12 DOUB N N 29 KBW C9 RE1 SING N N 30 KBW O16 RE2 SING N N 31 KBW O16 RE3 SING N N 32 KBW O16 RE4 SING N N 33 KBW O5 RE1 SING N N 34 KBW O5 RE2 SING N N 35 KBW O5 RE3 SING N N 36 # # 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 KBW InChI InChI 1.03 "InChI=1S/12CHO.4O.4Re/c12*1-2;;;;;;;;/h12*1H;;;;;;;;" KBW InChIKey InChI 1.03 QHWAFOGPSYFELS-UHFFFAOYSA-N KBW SMILES_CANONICAL CACTVS 3.385 "[Re]O[Re]1O[Re]O[Re]O1.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O" KBW SMILES CACTVS 3.385 "[Re]O[Re]1O[Re]O[Re]O1.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O" KBW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[C](=O)[Re]12(O3[Re]4(O1[Re]5(O2[Re]3(O45)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)[C]=O" KBW SMILES "OpenEye OEToolkits" 2.0.7 "[C](=O)[Re]12(O3[Re]4(O1[Re]5(O2[Re]3(O45)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)[C]=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 KBW "Create component" 2019-05-10 PDBE KBW "Other modification" 2019-05-17 EBI KBW "Initial release" 2019-06-19 RCSB ##