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 H4 O16 Re4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2019-05-10 _chem_comp.pdbx_modified_date 2026-07-31 _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 1148.979 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6RO3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 -1 1 N N N N N N 102.019 63.738 60.791 1.092 -0.751 0.022 O1 KBW 1 KBW C1 C1 C -1 1 N N N N N N 99.284 62.462 61.210 -2.404 -1.456 1.386 C1 KBW 2 KBW O3 O2 O -1 1 N N N N N N 102.792 66.067 61.665 0.402 -0.892 0.938 O3 KBW 3 KBW O2 O3 O 1 1 N N N N N N 106.175 64.991 63.687 1.175 2.508 3.938 O2 KBW 4 KBW C10 C2 C -1 1 N N N N N N 100.659 67.487 59.930 -0.989 -4.043 0.277 C10 KBW 5 KBW C11 C3 C -1 1 N N N N N N 102.333 65.981 58.617 1.509 -3.629 0.624 C11 KBW 6 KBW C12 C4 C -1 1 N N N N N N 99.892 65.052 59.001 0.523 -3.736 -1.731 C12 KBW 7 KBW C2 C5 C -1 1 N N N N N N 101.033 68.044 63.262 0.794 -0.806 -2.859 C2 KBW 8 KBW C3 C6 C -1 1 N N N N N N 102.942 66.881 64.683 1.633 1.350 -1.897 C3 KBW 9 KBW C4 C7 C -1 1 N N N N N N 100.425 66.175 64.973 -0.599 1.167 -2.803 C4 KBW 10 KBW C5 C8 C -1 1 N N N N N N 104.966 64.332 60.352 2.919 -0.005 2.241 C5 KBW 11 KBW C6 C9 C -1 1 N N N N N N 99.471 62.932 63.844 -3.036 0.672 0.433 C6 KBW 12 KBW C7 C10 C -1 1 N N N N N N 105.295 64.730 62.984 1.309 1.863 2.911 C7 KBW 13 KBW C8 C11 C -1 1 N N N N N N 101.184 61.334 62.612 -1.565 0.701 2.348 C8 KBW 14 KBW C9 C12 C -1 1 N N N N N N 104.478 62.410 62.138 2.821 2.170 0.903 C9 KBW 15 KBW O10 O4 O 1 1 N N N N N N 98.766 62.829 64.734 -4.147 1.159 0.308 O10 KBW 16 KBW O11 O5 O 1 1 N N N N N N 101.472 60.259 62.813 -1.785 1.183 3.448 O11 KBW 17 KBW O12 O6 O 1 1 N N N N N N 104.848 61.312 62.269 3.662 3.013 0.636 O12 KBW 18 KBW O13 O7 O 1 1 N N N N N N 100.312 68.572 59.797 -1.729 -4.955 0.610 O13 KBW 19 KBW O14 O8 O 1 1 N N N N N N 102.950 66.196 57.665 2.381 -4.275 1.182 O14 KBW 20 KBW O15 O9 O 1 1 N N N N N N 99.059 64.617 58.293 0.759 -4.449 -2.693 O15 KBW 21 KBW O16 O10 O -1 1 N N N N N N 100.328 65.268 62.045 -1.288 -1.235 -1.116 O16 KBW 22 KBW O4 O11 O 1 1 N N N N N N 98.508 62.012 60.461 -3.135 -2.287 1.900 O4 KBW 23 KBW O5 O12 O -1 1 N N N N N N 102.256 64.176 63.365 -0.183 1.604 0.150 O5 KBW 24 KBW O6 O13 O 1 1 N N N N N N 99.722 66.125 65.874 -1.106 1.777 -3.729 O6 KBW 25 KBW O7 O14 O 1 1 N N N N N N 103.777 67.313 65.348 2.541 2.062 -2.295 O7 KBW 26 KBW O8 O15 O 1 1 N N N N N N 100.677 69.109 63.088 1.191 -1.409 -3.843 O8 KBW 27 KBW O9 O16 O 1 1 N N N N N N 105.599 64.390 59.390 3.824 -0.565 2.837 O9 KBW 28 KBW RE1 RE1 RE ? 0 N N N N N N 103.849 64.167 61.881 1.517 0.863 1.318 RE1 KBW 29 KBW RE2 RE2 RE ? 0 N N N N N N 101.613 66.242 63.485 0.187 0.221 -1.368 RE2 KBW 30 KBW RE3 RE3 RE ? 0 N N N N N N 100.640 63.144 62.348 -1.314 -0.084 0.626 RE3 KBW 31 KBW RE4 RE4 RE ? 0 N N N N N N 101.284 65.685 60.146 0.158 -2.629 -0.240 RE4 KBW 32 KBW H1 H1 H 0 1 N N N N N N 102.119 63.105 60.090 1.770 -0.765 -0.540 H1 KBW 33 KBW H2 H2 H 0 1 N N N N N N 103.354 66.812 61.485 0.066 -1.111 1.723 H2 KBW 34 KBW H3 H3 H 0 1 N N N N N N 102.499 63.793 64.200 -0.494 2.405 0.039 H3 KBW 35 KBW H4 H4 H 0 1 N N N N N N 99.418 65.537 62.090 -1.962 -1.368 -1.644 H4 KBW 36 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag KBW O1 RE1 SING N N 1 Y N KBW O1 RE3 SING N N 2 Y N KBW O1 RE4 SING N N 3 Y N KBW C1 O4 TRIP N N 4 N N KBW C1 RE3 SING N N 5 Y N KBW O3 RE1 SING N N 6 Y N KBW O3 RE2 SING N N 7 Y N KBW O3 RE4 SING N N 8 Y N KBW O2 C7 TRIP N N 9 N N KBW C10 O13 TRIP N N 10 N N KBW C10 RE4 SING N N 11 Y N KBW C11 O14 TRIP N N 12 N N KBW C11 RE4 SING N N 13 Y N KBW C12 O15 TRIP N N 14 N N KBW C12 RE4 SING N N 15 Y N KBW C2 O8 TRIP N N 16 N N KBW C2 RE2 SING N N 17 Y N KBW C3 O7 TRIP N N 18 N N KBW C3 RE2 SING N N 19 Y N KBW C4 O6 TRIP N N 20 N N KBW C4 RE2 SING N N 21 Y N KBW C5 O9 TRIP N N 22 N N KBW C5 RE1 SING N N 23 Y N KBW C6 O10 TRIP N N 24 N N KBW C6 RE3 SING N N 25 Y N KBW C7 RE1 SING N N 26 Y N KBW C8 O11 TRIP N N 27 N N KBW C8 RE3 SING N N 28 Y N KBW C9 O12 TRIP N N 29 N N KBW C9 RE1 SING N N 30 Y N KBW O16 RE2 SING N N 31 Y N KBW O16 RE3 SING N N 32 Y N KBW O16 RE4 SING N N 33 Y N KBW O5 RE1 SING N N 34 Y N KBW O5 RE2 SING N N 35 Y N KBW O5 RE3 SING N N 36 Y N KBW H1 O1 SING N N 37 N N KBW H2 O3 SING N N 38 N N KBW H3 O5 SING N N 39 N N KBW H4 O16 SING N N 40 N N # 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 1.06 InChI=1S/12CO.4HO.4Re/c12*1-2;;;;;;;;/h;;;;;;;;;;;;4*1H;;;;/q12*+1;;;;;;;; KBW InChIKey InChI 1.06 HUZNKEGRXAJPTM-UHFFFAOYSA-N KBW SMILES_CANONICAL CACTVS 3.385 "[O+]#C[Re]12(C#[O+])(C#[O+])[OH]3[Re]4(C#[O+])(C#[O+])(C#[O+])[OH]1[Re]5(C#[O+])(C#[O+])(C#[O+])[OH]2[Re]3(C#[O+])(C#[O+])(C#[O+])[OH]45" KBW SMILES CACTVS 3.385 "[O+]#C[Re]12(C#[O+])(C#[O+])[OH]3[Re]4(C#[O+])(C#[O+])(C#[O+])[OH]1[Re]5(C#[O+])(C#[O+])(C#[O+])[OH]2[Re]3(C#[O+])(C#[O+])(C#[O+])[OH]45" KBW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C(#[O+])[Re]12([OH]3[Re]4([OH]1[Re]5([OH]2[Re]3([OH]45)(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" 3.1.0.0 "C(#[O+])[Re]12([OH]3[Re]4([OH]1[Re]5([OH]2[Re]3([OH]45)(C#[O+])(C#[O+])C#[O+])(C#[O+])(C#[O+])C#[O+])(C#[O+])(C#[O+])C#[O+])(C#[O+])C#[O+]" # _pdbx_chem_comp_identifier.comp_id KBW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 3.1.0.0 _pdbx_chem_comp_identifier.identifier "[2,2,4,4,4,6,6,6,8,8,8-undecakis(oxidaniumylidynemethyl)-1$l^{4},3$l^{4},5$l^{4},7$l^{4}-tetraoxa-2$l^{6},4$l^{6},6$l^{6},8$l^{6}-tetrarhenapentacyclo[4.2.0.0^{2,5}.0^{3,8}.0^{4,7}]octan-2-yl]methylidyneoxidanium" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 KBW RE1 6 octahedron octahedral OCT FindGeo 6RO3 1 KBW RE1 6 octahedral octahedral OCT MetalCoord 6RO3 2 KBW RE2 6 octahedron octahedral OCT FindGeo 6RO3 2 KBW RE2 6 octahedral octahedral OCT MetalCoord 6RO3 3 KBW RE3 6 octahedron octahedral OCT FindGeo 6RO3 3 KBW RE3 6 octahedral octahedral OCT MetalCoord 6RO3 4 KBW RE4 6 octahedron octahedral OCT FindGeo 6RO3 4 KBW RE4 6 octahedral octahedral OCT MetalCoord 6RO3 # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 KBW RE1 "@OCT{Re,C,C,O,O,C,O}" MetalCoord 6RO3 2 2 KBW RE2 "@OCT{Re,C,C,O,O,C,O}" MetalCoord 6RO3 3 3 KBW RE3 "@OCT{Re,C,C,O,O,C,O}" MetalCoord 6RO3 4 4 KBW RE4 "@OCT{Re,C,C,O,O,C,O}" MetalCoord 6RO3 # 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 KBW "Other modification" 2026-07-08 RCSB KBW "Other modification" 2026-07-17 RCSB KBW "Other modification" 2026-07-31 RCSB #