data_3WB # _chem_comp.id 3WB _chem_comp.name "(10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H26 N12 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-25 _chem_comp.pdbx_modified_date 2015-05-08 _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 775.785 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3WB _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 4X1A _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 3WB C37 C1 C 0 1 Y N N -9.606 22.814 -0.254 ? ? ? C37 3WB 1 3WB C38 C2 C 0 1 Y N N -8.766 22.533 0.840 ? ? ? C38 3WB 2 3WB N11 N1 N 0 1 Y N N -9.230 22.581 -1.499 ? ? ? N11 3WB 3 3WB C35 C3 C 0 1 Y N N -7.988 22.026 -1.669 ? ? ? C35 3WB 4 3WB C36 C4 C 0 1 Y N N -7.171 21.774 -0.578 ? ? ? C36 3WB 5 3WB C29 C5 C 0 1 Y N N -5.874 21.264 -0.731 ? ? ? C29 3WB 6 3WB N12 N2 N 0 1 Y N N -7.571 22.074 0.736 ? ? ? N12 3WB 7 3WB C34 C6 C 0 1 Y N N -7.468 21.672 -2.984 ? ? ? C34 3WB 8 3WB C33 C7 C 0 1 Y N N -6.280 21.169 -3.126 ? ? ? C33 3WB 9 3WB C32 C8 C 0 1 Y N N -5.388 20.932 -2.054 ? ? ? C32 3WB 10 3WB N10 N3 N 0 1 Y N N -4.101 20.467 -2.167 ? ? ? N10 3WB 11 3WB C31 C9 C 0 1 Y N N -3.389 20.365 -1.068 ? ? ? C31 3WB 12 3WB C30 C10 C 0 1 Y N N -3.880 20.639 0.194 ? ? ? C30 3WB 13 3WB N9 N4 N 0 1 Y N N -5.121 21.073 0.411 ? ? ? N9 3WB 14 3WB RU RU1 RU 0 0 N N N -6.144 21.601 2.102 ? ? ? RU 3WB 15 3WB N1 N5 N 0 1 Y N N -4.658 20.921 3.332 ? ? ? N1 3WB 16 3WB C12 C11 C 0 1 Y N N -3.538 21.534 3.719 ? ? ? C12 3WB 17 3WB C11 C12 C 0 1 Y N N -2.565 20.938 4.519 ? ? ? C11 3WB 18 3WB C9 C13 C 0 1 Y N N -2.744 19.614 4.920 ? ? ? C9 3WB 19 3WB N8 N6 N 0 1 Y N N -5.480 23.537 2.045 ? ? ? N8 3WB 20 3WB C28 C14 C 0 1 Y N N -4.574 24.148 1.322 ? ? ? C28 3WB 21 3WB C27 C15 C 0 1 Y N N -4.294 25.550 1.481 ? ? ? C27 3WB 22 3WB N7 N7 N 0 1 Y N N -4.908 26.289 2.367 ? ? ? N7 3WB 23 3WB C26 C16 C 0 1 Y N N -6.117 24.320 3.019 ? ? ? C26 3WB 24 3WB C25 C17 C 0 1 Y N N -5.821 25.699 3.163 ? ? ? C25 3WB 25 3WB C24 C18 C 0 1 Y N N -6.537 26.403 4.124 ? ? ? C24 3WB 26 3WB C23 C19 C 0 1 Y N N -7.444 25.812 4.944 ? ? ? C23 3WB 27 3WB C22 C20 C 0 1 Y N N -7.717 24.391 4.822 ? ? ? C22 3WB 28 3WB N6 N8 N 0 1 Y N N -8.625 23.801 5.671 ? ? ? N6 3WB 29 3WB C21 C21 C 0 1 Y N N -8.786 22.485 5.467 ? ? ? C21 3WB 30 3WB C20 C22 C 0 1 Y N N -8.109 21.769 4.484 ? ? ? C20 3WB 31 3WB C19 C23 C 0 1 Y N N -7.022 23.686 3.865 ? ? ? C19 3WB 32 3WB N5 N9 N 0 1 Y N N -7.222 22.322 3.682 ? ? ? N5 3WB 33 3WB N2 N10 N 0 1 Y N N -6.808 19.684 2.420 ? ? ? N2 3WB 34 3WB C1 C24 C 0 1 Y N N -6.007 18.963 3.266 ? ? ? C1 3WB 35 3WB C10 C25 C 0 1 Y N N -4.839 19.594 3.718 ? ? ? C10 3WB 36 3WB C8 C26 C 0 1 Y N N -3.907 18.942 4.544 ? ? ? C8 3WB 37 3WB C2 C27 C 0 1 Y N N -7.966 19.128 2.015 ? ? ? C2 3WB 38 3WB C3 C28 C 0 1 Y N N -8.343 17.843 2.392 ? ? ? C3 3WB 39 3WB C4 C29 C 0 1 Y N N -7.516 17.106 3.209 ? ? ? C4 3WB 40 3WB C5 C30 C 0 1 Y N N -6.327 17.651 3.667 ? ? ? C5 3WB 41 3WB C6 C31 C 0 1 Y N N -5.385 16.953 4.507 ? ? ? C6 3WB 42 3WB C7 C32 C 0 1 Y N N -4.166 17.586 4.928 ? ? ? C7 3WB 43 3WB N4 N11 N 0 1 Y N N -3.307 16.935 5.714 ? ? ? N4 3WB 44 3WB N3 N12 N 0 1 Y N N -5.686 15.702 4.876 ? ? ? N3 3WB 45 3WB C15 C33 C 0 1 Y N N -4.766 15.045 5.706 ? ? ? C15 3WB 46 3WB C13 C34 C 0 1 Y N N -3.591 15.677 6.108 ? ? ? C13 3WB 47 3WB C16 C35 C 0 1 Y N N -5.043 13.737 6.092 ? ? ? C16 3WB 48 3WB C17 C36 C 0 1 Y N N -4.146 13.116 6.915 ? ? ? C17 3WB 49 3WB C18 C37 C 0 1 Y N N -2.944 13.706 7.354 ? ? ? C18 3WB 50 3WB C14 C38 C 0 1 Y N N -2.668 15.012 6.965 ? ? ? C14 3WB 51 3WB C39 C39 C 0 1 N N N -1.995 12.976 8.233 ? ? ? C39 3WB 52 3WB C40 C40 C 0 1 N N N -6.307 13.114 5.623 ? ? ? C40 3WB 53 3WB H37 H1 H 0 1 N N N -10.585 23.232 -0.071 ? ? ? H37 3WB 54 3WB H38 H2 H 0 1 N N N -9.152 22.715 1.832 ? ? ? H38 3WB 55 3WB H34 H3 H 0 1 N N N -8.083 21.831 -3.857 ? ? ? H34 3WB 56 3WB H33 H4 H 0 1 N N N -5.952 20.916 -4.124 ? ? ? H33 3WB 57 3WB H31 H5 H 0 1 N N N -2.360 20.049 -1.156 ? ? ? H31 3WB 58 3WB H30 H6 H 0 1 N N N -3.228 20.495 1.043 ? ? ? H30 3WB 59 3WB H12 H7 H 0 1 N N N -3.376 22.551 3.393 ? ? ? H12 3WB 60 3WB H11 H8 H 0 1 N N N -1.689 21.491 4.823 ? ? ? H11 3WB 61 3WB H9 H9 H 0 1 N N N -1.992 19.116 5.514 ? ? ? H9 3WB 62 3WB H28 H10 H 0 1 N N N -4.022 23.583 0.586 ? ? ? H28 3WB 63 3WB H27 H11 H 0 1 N N N -3.550 26.008 0.846 ? ? ? H27 3WB 64 3WB H24 H12 H 0 1 N N N -6.365 27.465 4.223 ? ? ? H24 3WB 65 3WB H23 H13 H 0 1 N N N -7.963 26.399 5.687 ? ? ? H23 3WB 66 3WB H21 H14 H 0 1 N N N -9.479 21.952 6.100 ? ? ? H21 3WB 67 3WB H20 H15 H 0 1 N N N -8.320 20.715 4.374 ? ? ? H20 3WB 68 3WB H2 H16 H 0 1 N N N -8.624 19.699 1.376 ? ? ? H2 3WB 69 3WB H3 H17 H 0 1 N N N -9.278 17.427 2.046 ? ? ? H3 3WB 70 3WB H4 H18 H 0 1 N N N -7.794 16.102 3.493 ? ? ? H4 3WB 71 3WB H17 H19 H 0 1 N N N -4.372 12.114 7.249 ? ? ? H17 3WB 72 3WB H14 H20 H 0 1 N N N -1.773 15.511 7.305 ? ? ? H14 3WB 73 3WB H392 H21 H 0 0 N N N -1.266 12.432 7.615 ? ? ? H392 3WB 74 3WB H39 H22 H 0 1 N N N -1.466 13.694 8.878 ? ? ? H39 3WB 75 3WB H391 H23 H 0 0 N N N -2.550 12.261 8.858 ? ? ? H391 3WB 76 3WB H40 H24 H 0 1 N N N -6.129 12.595 4.670 ? ? ? H40 3WB 77 3WB H402 H25 H 0 0 N N N -6.660 12.392 6.374 ? ? ? H402 3WB 78 3WB H401 H26 H 0 0 N N N -7.069 13.894 5.478 ? ? ? H401 3WB 79 # # 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 3WB C33 C34 DOUB Y N 1 3WB C33 C32 SING Y N 2 3WB C34 C35 SING Y N 3 3WB N10 C32 SING Y N 4 3WB N10 C31 DOUB Y N 5 3WB C32 C29 DOUB Y N 6 3WB C35 N11 SING Y N 7 3WB C35 C36 DOUB Y N 8 3WB N11 C37 DOUB Y N 9 3WB C31 C30 SING Y N 10 3WB C29 C36 SING Y N 11 3WB C29 N9 SING Y N 12 3WB C36 N12 SING Y N 13 3WB C37 C38 SING Y N 14 3WB C30 N9 DOUB Y N 15 3WB N9 RU SING N N 16 3WB N12 C38 DOUB Y N 17 3WB N12 RU SING N N 18 3WB C28 C27 SING Y N 19 3WB C28 N8 DOUB Y N 20 3WB C27 N7 DOUB Y N 21 3WB C2 C3 SING Y N 22 3WB C2 N2 DOUB Y N 23 3WB N8 RU SING N N 24 3WB N8 C26 SING Y N 25 3WB RU N2 SING N N 26 3WB RU N1 SING N N 27 3WB RU N5 SING N N 28 3WB N7 C25 SING Y N 29 3WB C3 C4 DOUB Y N 30 3WB N2 C1 SING Y N 31 3WB C26 C25 DOUB Y N 32 3WB C26 C19 SING Y N 33 3WB C25 C24 SING Y N 34 3WB C4 C5 SING Y N 35 3WB C1 C5 DOUB Y N 36 3WB C1 C10 SING Y N 37 3WB N1 C10 SING Y N 38 3WB N1 C12 DOUB Y N 39 3WB C5 C6 SING Y N 40 3WB N5 C19 SING Y N 41 3WB N5 C20 DOUB Y N 42 3WB C10 C8 DOUB Y N 43 3WB C12 C11 SING Y N 44 3WB C19 C22 DOUB Y N 45 3WB C24 C23 DOUB Y N 46 3WB C20 C21 SING Y N 47 3WB C6 N3 SING Y N 48 3WB C6 C7 DOUB Y N 49 3WB C11 C9 DOUB Y N 50 3WB C8 C9 SING Y N 51 3WB C8 C7 SING Y N 52 3WB C22 C23 SING Y N 53 3WB C22 N6 SING Y N 54 3WB N3 C15 DOUB Y N 55 3WB C7 N4 SING Y N 56 3WB C21 N6 DOUB Y N 57 3WB C40 C16 SING N N 58 3WB C15 C16 SING Y N 59 3WB C15 C13 SING Y N 60 3WB N4 C13 DOUB Y N 61 3WB C16 C17 DOUB Y N 62 3WB C13 C14 SING Y N 63 3WB C17 C18 SING Y N 64 3WB C14 C18 DOUB Y N 65 3WB C18 C39 SING N N 66 3WB C37 H37 SING N N 67 3WB C38 H38 SING N N 68 3WB C34 H34 SING N N 69 3WB C33 H33 SING N N 70 3WB C31 H31 SING N N 71 3WB C30 H30 SING N N 72 3WB C12 H12 SING N N 73 3WB C11 H11 SING N N 74 3WB C9 H9 SING N N 75 3WB C28 H28 SING N N 76 3WB C27 H27 SING N N 77 3WB C24 H24 SING N N 78 3WB C23 H23 SING N N 79 3WB C21 H21 SING N N 80 3WB C20 H20 SING N N 81 3WB C2 H2 SING N N 82 3WB C3 H3 SING N N 83 3WB C4 H4 SING N N 84 3WB C17 H17 SING N N 85 3WB C14 H14 SING N N 86 3WB C39 H392 SING N N 87 3WB C39 H39 SING N N 88 3WB C39 H391 SING N N 89 3WB C40 H40 SING N N 90 3WB C40 H402 SING N N 91 3WB C40 H401 SING N N 92 # # 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 3WB SMILES ACDLabs 12.01 "n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(c6nc7c(nc6c4ccc5)cc(cc7C)C)cccn89)nccc(nccn)cccncc" 3WB InChI InChI 1.03 "InChI=1S/C20H14N4.2C10H6N4.Ru/c1-11-9-12(2)16-15(10-11)23-19-13-5-3-7-21-17(13)18-14(20(19)24-16)6-4-8-22-18;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h3-10H,1-2H3;2*1-6H;" 3WB InChIKey InChI 1.03 WQROJLKAUDYHPI-UHFFFAOYSA-N 3WB SMILES_CANONICAL CACTVS 3.385 "[Ru].Cc1cc(C)c2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9" 3WB SMILES CACTVS 3.385 "[Ru].Cc1cc(C)c2nc3c4cccnc4c5ncccc5c3nc2c1.c6cnc7c(ccc8nccnc78)n6.c9cncc(cccnccnc)n9" 3WB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(c2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81)C" 3WB SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(c2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81)C" # _pdbx_chem_comp_identifier.comp_id 3WB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]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 3WB "Create component" 2014-11-25 EBI 3WB "Initial release" 2015-05-13 RCSB ##