data_RCZ # _chem_comp.id RCZ _chem_comp.name "Ru(TAP)2(Cl-dppz) complex" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H21 Cl N12 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2013-01-09 _chem_comp.pdbx_modified_date 2013-07-12 _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 782.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RCZ _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 4III _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 RCZ N1 N1 N 0 1 Y N N -4.755 -20.978 -13.191 ? ? ? N1 RCZ 1 RCZ C6 C6 C 0 1 Y N N -5.561 -16.982 -14.306 ? ? ? C6 RCZ 2 RCZ C5 C5 C 0 1 Y N N -6.490 -17.724 -13.442 ? ? ? C5 RCZ 3 RCZ C4 C4 C 0 1 Y N N -7.687 -17.194 -12.972 ? ? ? C4 RCZ 4 RCZ N4 N4 N 0 1 Y N N -3.449 -16.858 -15.532 ? ? ? N4 RCZ 5 RCZ N3 N3 N 0 1 Y N N -5.918 -15.752 -14.644 ? ? ? N3 RCZ 6 RCZ C2 C2 C 0 1 Y N N -8.098 -19.257 -11.803 ? ? ? C2 RCZ 7 RCZ CL CL CL 0 0 N N N -2.133 -12.839 -18.230 ? ? ? CL RCZ 8 RCZ C18 C18 C 0 1 Y N N -3.206 -13.666 -17.100 ? ? ? C18 RCZ 9 RCZ C14 C14 C 0 1 Y N N -2.874 -14.942 -16.721 ? ? ? C14 RCZ 10 RCZ C13 C13 C 0 1 Y N N -3.799 -15.628 -15.892 ? ? ? C13 RCZ 11 RCZ C15 C15 C 0 1 Y N N -5.045 -15.050 -15.460 ? ? ? C15 RCZ 12 RCZ C16 C16 C 0 1 Y N N -5.340 -13.719 -15.889 ? ? ? C16 RCZ 13 RCZ C17 C17 C 0 1 Y N N -4.405 -13.071 -16.722 ? ? ? C17 RCZ 14 RCZ C7 C7 C 0 1 Y N N -4.355 -17.542 -14.714 ? ? ? C7 RCZ 15 RCZ C8 C8 C 0 1 Y N N -4.005 -18.888 -14.336 ? ? ? C8 RCZ 16 RCZ C9 C9 C 0 1 Y N N -2.869 -19.541 -14.683 ? ? ? C9 RCZ 17 RCZ C11 C11 C 0 1 Y N N -2.645 -20.841 -14.324 ? ? ? C11 RCZ 18 RCZ C12 C12 C 0 1 Y N N -3.579 -21.510 -13.557 ? ? ? C12 RCZ 19 RCZ C10 C10 C 0 1 Y N N -4.926 -19.641 -13.538 ? ? ? C10 RCZ 20 RCZ RU RU RU 2 0 N N N -6.215 -21.692 -11.952 ? ? ? RU RCZ 21 RCZ N2 N2 N 0 1 Y N N -6.938 -19.780 -12.198 ? ? ? N2 RCZ 22 RCZ C3 C3 C 0 1 Y N N -8.462 -17.991 -12.176 ? ? ? C3 RCZ 23 RCZ C1 C1 C 0 1 Y N N -6.138 -19.022 -13.082 ? ? ? C1 RCZ 24 RCZ N5 N5 N 0 1 Y N N -7.246 -22.413 -13.568 ? ? ? N5 RCZ 25 RCZ C20 C20 C 0 1 Y N N -8.137 -21.801 -14.357 ? ? ? C20 RCZ 26 RCZ C21 C21 C 0 1 Y N N -8.811 -22.576 -15.379 ? ? ? C21 RCZ 27 RCZ N6 N6 N 0 1 Y N N -8.638 -23.859 -15.598 ? ? ? N6 RCZ 28 RCZ C19 C19 C 0 1 Y N N -7.061 -23.757 -13.764 ? ? ? C19 RCZ 29 RCZ C22 C22 C 0 1 Y N N -7.750 -24.490 -14.798 ? ? ? C22 RCZ 30 RCZ C23 C23 C 0 1 Y N N -7.462 -25.885 -14.912 ? ? ? C23 RCZ 31 RCZ C24 C24 C 0 1 Y N N -6.571 -26.508 -14.071 ? ? ? C24 RCZ 32 RCZ C25 C25 C 0 1 Y N N -5.870 -25.776 -13.073 ? ? ? C25 RCZ 33 RCZ N7 N7 N 0 1 Y N N -4.934 -26.386 -12.292 ? ? ? N7 RCZ 34 RCZ C27 C27 C 0 1 Y N N -4.331 -25.608 -11.385 ? ? ? C27 RCZ 35 RCZ C28 C28 C 0 1 Y N N -4.628 -24.255 -11.223 ? ? ? C28 RCZ 36 RCZ C26 C26 C 0 1 Y N N -6.134 -24.424 -12.964 ? ? ? C26 RCZ 37 RCZ N8 N8 N 0 1 Y N N -5.494 -23.614 -11.940 ? ? ? N8 RCZ 38 RCZ N9 N9 N 0 1 Y N N -5.230 -21.110 -10.243 ? ? ? N9 RCZ 39 RCZ C30 C30 C 0 1 Y N N -3.990 -20.745 -10.006 ? ? ? C30 RCZ 40 RCZ C31 C31 C 0 1 Y N N -3.523 -20.445 -8.695 ? ? ? C31 RCZ 41 RCZ N10 N10 N 0 1 Y N N -4.277 -20.598 -7.594 ? ? ? N10 RCZ 42 RCZ C32 C32 C 0 1 Y N N -5.546 -21.047 -7.743 ? ? ? C32 RCZ 43 RCZ C29 C29 C 0 1 Y N N -6.017 -21.389 -9.093 ? ? ? C29 RCZ 44 RCZ C33 C33 C 0 1 Y N N -6.426 -21.326 -6.676 ? ? ? C33 RCZ 45 RCZ C34 C34 C 0 1 Y N N -7.695 -21.836 -6.869 ? ? ? C34 RCZ 46 RCZ C35 C35 C 0 1 Y N N -8.114 -22.172 -8.192 ? ? ? C35 RCZ 47 RCZ C36 C36 C 0 1 Y N N -7.286 -21.912 -9.283 ? ? ? C36 RCZ 48 RCZ N12 N12 N 0 1 Y N N -7.681 -22.256 -10.595 ? ? ? N12 RCZ 49 RCZ N11 N11 N 0 1 Y N N -9.333 -22.738 -8.423 ? ? ? N11 RCZ 50 RCZ C37 C37 C 0 1 Y N N -9.684 -22.946 -9.662 ? ? ? C37 RCZ 51 RCZ C38 C38 C 0 1 Y N N -8.873 -22.699 -10.756 ? ? ? C38 RCZ 52 RCZ H4 H4 H 0 1 N N N -7.993 -16.190 -13.226 ? ? ? H4 RCZ 53 RCZ H2 H2 H 0 1 N N N -8.760 -19.840 -11.180 ? ? ? H2 RCZ 54 RCZ H14 H14 H 0 1 N N N -1.951 -15.403 -17.039 ? ? ? H14 RCZ 55 RCZ H16 H16 H 0 1 N N N -6.251 -13.225 -15.585 ? ? ? H16 RCZ 56 RCZ H17 H17 H 0 1 N N N -4.628 -12.077 -17.080 ? ? ? H17 RCZ 57 RCZ H9 H9 H 0 1 N N N -2.119 -19.019 -15.260 ? ? ? H9 RCZ 58 RCZ H11 H11 H 0 1 N N N -1.742 -21.343 -14.639 ? ? ? H11 RCZ 59 RCZ H12 H12 H 0 1 N N N -3.350 -22.515 -13.235 ? ? ? H12 RCZ 60 RCZ H3 H3 H 0 1 N N N -9.407 -17.603 -11.825 ? ? ? H3 RCZ 61 RCZ H20 H20 H 0 1 N N N -8.350 -20.749 -14.234 ? ? ? H20 RCZ 62 RCZ H21 H21 H 0 1 N N N -9.514 -22.055 -16.013 ? ? ? H21 RCZ 63 RCZ H23 H23 H 0 1 N N N -7.957 -26.464 -15.678 ? ? ? H23 RCZ 64 RCZ H24 H24 H 0 1 N N N -6.401 -27.570 -14.169 ? ? ? H24 RCZ 65 RCZ H27 H27 H 0 1 N N N -3.578 -26.049 -10.748 ? ? ? H27 RCZ 66 RCZ H28 H28 H 0 1 N N N -4.104 -23.709 -10.453 ? ? ? H28 RCZ 67 RCZ H30 H30 H 0 1 N N N -3.301 -20.670 -10.835 ? ? ? H30 RCZ 68 RCZ H31 H31 H 0 1 N N N -2.514 -20.077 -8.580 ? ? ? H31 RCZ 69 RCZ H33 H33 H 0 1 N N N -6.094 -21.133 -5.667 ? ? ? H33 RCZ 70 RCZ H34 H34 H 0 1 N N N -8.361 -21.979 -6.031 ? ? ? H34 RCZ 71 RCZ H37 H37 H 0 1 N N N -10.674 -23.337 -9.846 ? ? ? H37 RCZ 72 RCZ H38 H38 H 0 1 N N N -9.247 -22.881 -11.753 ? ? ? H38 RCZ 73 # # 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 RCZ CL C18 SING N N 1 RCZ C18 C17 DOUB Y N 2 RCZ C18 C14 SING Y N 3 RCZ C17 C16 SING Y N 4 RCZ C14 C13 DOUB Y N 5 RCZ C13 N4 SING Y N 6 RCZ C13 C15 SING Y N 7 RCZ C16 C15 DOUB Y N 8 RCZ N6 C21 DOUB Y N 9 RCZ N6 C22 SING Y N 10 RCZ N4 C7 DOUB Y N 11 RCZ C15 N3 SING Y N 12 RCZ C21 C20 SING Y N 13 RCZ C23 C22 DOUB Y N 14 RCZ C23 C24 SING Y N 15 RCZ C22 C19 SING Y N 16 RCZ C7 C8 SING Y N 17 RCZ C7 C6 SING Y N 18 RCZ C9 C8 DOUB Y N 19 RCZ C9 C11 SING Y N 20 RCZ N3 C6 DOUB Y N 21 RCZ C20 N5 DOUB Y N 22 RCZ C8 C10 SING Y N 23 RCZ C11 C12 DOUB Y N 24 RCZ C6 C5 SING Y N 25 RCZ C24 C25 DOUB Y N 26 RCZ C19 N5 SING Y N 27 RCZ C19 C26 DOUB Y N 28 RCZ N5 RU SING N N 29 RCZ C12 N1 SING Y N 30 RCZ C10 N1 DOUB Y N 31 RCZ C10 C1 SING Y N 32 RCZ C5 C1 DOUB Y N 33 RCZ C5 C4 SING Y N 34 RCZ N1 RU SING N N 35 RCZ C1 N2 SING Y N 36 RCZ C25 C26 SING Y N 37 RCZ C25 N7 SING Y N 38 RCZ C4 C3 DOUB Y N 39 RCZ C26 N8 SING Y N 40 RCZ N7 C27 DOUB Y N 41 RCZ N2 RU SING N N 42 RCZ N2 C2 DOUB Y N 43 RCZ C3 C2 SING Y N 44 RCZ RU N8 SING N N 45 RCZ RU N12 SING N N 46 RCZ RU N9 SING N N 47 RCZ N8 C28 DOUB Y N 48 RCZ C27 C28 SING Y N 49 RCZ C38 N12 DOUB Y N 50 RCZ C38 C37 SING Y N 51 RCZ N12 C36 SING Y N 52 RCZ N9 C30 DOUB Y N 53 RCZ N9 C29 SING Y N 54 RCZ C30 C31 SING Y N 55 RCZ C37 N11 DOUB Y N 56 RCZ C36 C29 DOUB Y N 57 RCZ C36 C35 SING Y N 58 RCZ C29 C32 SING Y N 59 RCZ C31 N10 DOUB Y N 60 RCZ N11 C35 SING Y N 61 RCZ C35 C34 DOUB Y N 62 RCZ C32 N10 SING Y N 63 RCZ C32 C33 DOUB Y N 64 RCZ C34 C33 SING Y N 65 RCZ C4 H4 SING N N 66 RCZ C2 H2 SING N N 67 RCZ C14 H14 SING N N 68 RCZ C16 H16 SING N N 69 RCZ C17 H17 SING N N 70 RCZ C9 H9 SING N N 71 RCZ C11 H11 SING N N 72 RCZ C12 H12 SING N N 73 RCZ C3 H3 SING N N 74 RCZ C20 H20 SING N N 75 RCZ C21 H21 SING N N 76 RCZ C23 H23 SING N N 77 RCZ C24 H24 SING N N 78 RCZ C27 H27 SING N N 79 RCZ C28 H28 SING N N 80 RCZ C30 H30 SING N N 81 RCZ C31 H31 SING N N 82 RCZ C33 H33 SING N N 83 RCZ C34 H34 SING N N 84 RCZ C37 H37 SING N N 85 RCZ C38 H38 SING N N 86 # # 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 RCZ SMILES ACDLabs 12.01 "Clc2ccc1nc3c6c5c4c(c3nc1c2)cccn4[Ru+2]%12%10(n5ccc6)(n7c9c(ncc7)ccc8nccn%10c89)n%13c%14c%11c(nccn%11%12)ccc%14ncc%13" RCZ InChI InChI 1.03 "InChI=1S/C18H9ClN4.2C10H6N4.Ru/c19-10-5-6-13-14(9-10)23-18-12-4-2-8-21-16(12)15-11(17(18)22-13)3-1-7-20-15;2*1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9;/h1-9H;2*1-6H;/q;;;+2" RCZ InChIKey InChI 1.03 CYFOMPOAWAYEMX-UHFFFAOYSA-N RCZ SMILES_CANONICAL CACTVS 3.370 "[Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8cc(Cl)ccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13" RCZ SMILES CACTVS 3.370 "[Ru++]|1|2|3(|n4cccc5c4c6n|1cccc6c7nc8cc(Cl)ccc8nc57)(|n9ccnc%10ccc%11nccn|2c%11c9%10)|n%12ccnc%13ccc%14nccn|3c%14c%12%13" RCZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)nc3c(n2)C4=C5C6=[N](C=CC=C36)[Ru+2]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81" RCZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)nc3c(n2)C4=C5C6=[N](C=CC=C36)[Ru+2]78([N]5=CC=C4)([N]9=CC=Nc1c9c2c(cc1)N=CC=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81" # _pdbx_chem_comp_identifier.comp_id RCZ _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 "(11-chlorodipyrido[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(2+)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RCZ "Create component" 2013-01-09 PDBJ RCZ "Initial release" 2013-07-17 RCSB ##