data_HRU # _chem_comp.id HRU _chem_comp.name "(ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,3,4,5,6-hexayl]ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 N2 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-03 _chem_comp.pdbx_modified_date 2014-03-21 _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 295.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRU _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 4KGC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 HRU C10A C10A C 0 0 N N N 18.537 -28.089 68.842 18.537 -28.089 68.842 C10A HRU 1 HRU C8A C8A C 0 1 N N N 20.024 -28.440 68.889 20.024 -28.440 68.889 C8A HRU 2 HRU C9A C9A C 0 1 N N N 20.554 -27.985 70.250 20.554 -27.985 70.250 C9A HRU 3 HRU C5A C5A C 0 1 N N N 20.852 -27.922 67.706 20.852 -27.922 67.706 C5A HRU 4 HRU RU1 RU1 RU 0 0 N N N 21.487 -28.890 65.803 21.487 -28.890 65.803 RU1 HRU 5 HRU C3A C3A C 0 1 N N N 21.000 -26.768 65.505 21.000 -26.768 65.505 C3A HRU 6 HRU C4A C4A C 0 1 N N N 20.257 -27.264 66.593 20.257 -27.264 66.593 C4A HRU 7 HRU C6A C6A C 0 1 N N N 22.269 -28.054 67.642 22.269 -28.054 67.642 C6A HRU 8 HRU C7A C7A C 0 1 N N N 23.027 -27.568 66.562 23.027 -27.568 66.562 C7A HRU 9 HRU N1B N1B N 0 1 N N N 23.112 -29.488 64.533 23.112 -29.488 64.533 N1B HRU 10 HRU C2A C2A C 0 1 N N N 22.407 -26.914 65.470 22.407 -26.914 65.470 C2A HRU 11 HRU C1A C1A C 0 1 N N N 23.193 -26.390 64.299 23.193 -26.390 64.299 C1A HRU 12 HRU N4B N4B N 0 1 N N N 22.074 -30.709 66.760 22.074 -30.709 66.760 N4B HRU 13 HRU C3B C3B C 0 1 N N N 23.394 -31.178 66.257 23.394 -31.178 66.257 C3B HRU 14 HRU C2B C2B C 0 1 N N N 23.476 -30.907 64.780 23.476 -30.907 64.780 C2B HRU 15 HRU H1 H1 H 0 1 N N N 18.116 -28.401 67.875 18.116 -28.401 67.875 H1 HRU 16 HRU H2 H2 H 0 1 N N N 18.011 -28.610 69.656 18.011 -28.610 69.656 H2 HRU 17 HRU H3 H3 H 0 1 N N N 18.413 -27.003 68.962 18.413 -27.003 68.962 H3 HRU 18 HRU H4 H4 H 0 1 N N N 20.094 -29.538 68.870 20.094 -29.538 68.870 H4 HRU 19 HRU H5 H5 H 0 1 N N N 21.626 -28.221 70.324 21.626 -28.221 70.324 H5 HRU 20 HRU H6 H6 H 0 1 N N N 20.409 -26.900 70.356 20.409 -26.900 70.356 H6 HRU 21 HRU H7 H7 H 0 1 N N N 20.008 -28.507 71.049 20.008 -28.507 71.049 H7 HRU 22 HRU H13 H13 H 0 1 N N N 23.492 -25.350 64.494 23.492 -25.350 64.494 H13 HRU 23 HRU H14 H14 H 0 1 N N N 24.091 -27.009 64.154 24.091 -27.009 64.154 H14 HRU 24 HRU H15 H15 H 0 1 N N N 22.571 -26.429 63.393 22.571 -26.429 63.393 H15 HRU 25 HRU H17 H17 H 0 1 N N N 24.200 -30.639 66.777 24.200 -30.639 66.777 H17 HRU 26 HRU H18 H18 H 0 1 N N N 23.497 -32.258 66.441 23.497 -32.258 66.441 H18 HRU 27 HRU H19 H19 H 0 1 N N N 22.778 -31.567 64.244 22.778 -31.567 64.244 H19 HRU 28 HRU H20 H20 H 0 1 N N N 24.501 -31.093 64.426 24.501 -31.093 64.426 H20 HRU 29 HRU H10 H10 H 0 1 N N N 22.137 -30.554 67.746 22.137 -30.554 67.746 H10 HRU 30 HRU H11 H11 H 0 1 N N N 21.386 -31.411 66.576 21.386 -31.411 66.576 H11 HRU 31 HRU H9 H9 H 0 1 N N N 22.838 -29.381 63.577 22.838 -29.381 63.577 H9 HRU 32 HRU H8 H8 H 0 1 N N N 23.905 -28.908 64.720 23.905 -28.908 64.720 H8 HRU 33 HRU H12 H12 H 0 1 N N N 20.482 -26.690 64.538 20.482 -26.690 64.538 H12 HRU 34 HRU H16 H16 H 0 1 N N N 19.212 -27.534 66.381 19.212 -27.534 66.381 H16 HRU 35 HRU H22 H22 H 0 1 N N N 23.996 -28.052 66.370 23.996 -28.052 66.370 H22 HRU 36 HRU H21 H21 H 0 1 N N N 22.704 -28.888 68.212 22.704 -28.888 68.212 H21 HRU 37 # 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 HRU C10A C8A SING N N 1 HRU C8A C9A SING N N 2 HRU C8A C5A SING N N 3 HRU C5A RU1 SING N N 4 HRU C5A C4A SING N N 5 HRU C5A C6A SING N N 6 HRU RU1 C3A SING N N 7 HRU RU1 C4A SING N N 8 HRU RU1 C6A SING N N 9 HRU RU1 C7A SING N N 10 HRU RU1 N1B SING N N 11 HRU RU1 C2A SING N N 12 HRU RU1 N4B SING N N 13 HRU C3A C4A SING N N 14 HRU C3A C2A SING N N 15 HRU C6A C7A SING N N 16 HRU C7A C2A SING N N 17 HRU N1B C2B SING N N 18 HRU C2A C1A SING N N 19 HRU N4B C3B SING N N 20 HRU C3B C2B SING N N 21 HRU C10A H1 SING N N 22 HRU C10A H2 SING N N 23 HRU C10A H3 SING N N 24 HRU C8A H4 SING N N 25 HRU C9A H5 SING N N 26 HRU C9A H6 SING N N 27 HRU C9A H7 SING N N 28 HRU C1A H13 SING N N 29 HRU C1A H14 SING N N 30 HRU C1A H15 SING N N 31 HRU C3B H17 SING N N 32 HRU C3B H18 SING N N 33 HRU C2B H19 SING N N 34 HRU C2B H20 SING N N 35 HRU N4B H10 SING N N 36 HRU N4B H11 SING N N 37 HRU N1B H9 SING N N 38 HRU N1B H8 SING N N 39 HRU C3A H12 SING N N 40 HRU C4A H16 SING N N 41 HRU C7A H22 SING N N 42 HRU C6A H21 SING N N 43 # 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 HRU SMILES ACDLabs 12.01 "C7[NH2+][Ru]65432(C1C6C5(C4C3C12C(C)C)C)[NH2+]C7" HRU InChI InChI 1.03 "InChI=1S/C10H14.C2H8N2.Ru/c1-8(2)10-6-4-9(3)5-7-10;3-1-2-4;/h4-8H,1-3H3;1-4H2;/q;;" HRU InChIKey InChI 1.03 ONRAUXPVDLKQOB-UHFFFAOYSA-N HRU SMILES_CANONICAL CACTVS 3.370 "[Ru]|1|2|3|4|5|6(|NCCN|1)|C7C|2C|3(C|4C|5C|67C)C(C)C" HRU SMILES CACTVS 3.370 "[Ru]|1|2|3|4|5|6(|NCCN|1)|C7C|2C|3(C|4C|5C|67C)C(C)C" HRU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C12C3[Ru]14567(C3C4(C5C62)C)[NH2+]CC[NH2+]7" HRU SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C12C3[Ru]14567(C3C4(C5C62)C)[NH2+]CC[NH2+]7" # 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 HRU "SYSTEMATIC NAME" ACDLabs 12.01 "(ethane-1,2-diamine-kappa~2~N,N')[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)cyclohexane-1,2,3,4,5,6-hexayl]ruthenium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HRU "Create component" 2013-06-03 PDBJ HRU "Initial release" 2014-03-26 RCSB #