data_72B # _chem_comp.id 72B _chem_comp.name "[(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 F N5 O3 Ru S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(N-methyl-1,4,7-trithiacyclodecan-9-amine)ruthenium(II)-isothiocyanate; FL772" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-21 _chem_comp.pdbx_modified_date 2020-05-26 _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 719.879 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 72B _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 4RLP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 72B N1 N1 N 0 1 Y N N 75.940 30.738 5.551 75.940 30.738 5.551 N1 72B 1 72B N2 N2 N 0 1 Y N N 77.885 31.820 7.192 77.885 31.820 7.192 N2 72B 2 72B C1 C1 C 0 1 N N N 75.289 33.178 8.972 75.289 33.178 8.972 C1 72B 3 72B C2 C2 C 0 1 N N N 76.280 27.451 7.488 76.280 27.451 7.488 C2 72B 4 72B C3 C3 C 0 1 N N N 74.935 27.638 8.207 74.935 27.638 8.207 C3 72B 5 72B C4 C4 C 0 1 N N N 73.408 29.615 9.349 73.408 29.615 9.349 C4 72B 6 72B C5 C5 C 0 1 N N N 73.516 27.885 12.513 73.516 27.885 12.513 C5 72B 7 72B RU RU RU 0 0 N N N 76.129 30.704 7.656 76.129 30.704 7.656 RU 72B 8 72B S1 S1 S 0 1 N N N 74.318 29.319 7.854 74.318 29.319 7.854 S1 72B 9 72B S2 S2 S 0 1 N N N 76.573 30.847 9.902 76.573 30.847 9.902 S2 72B 10 72B S3 S3 S 0 1 N N N 77.416 28.833 7.584 77.416 28.833 7.584 S3 72B 11 72B F1 F1 F 0 1 N N N 80.785 33.513 8.297 80.785 33.513 8.297 F1 72B 12 72B S4 S4 S 0 1 N N N 75.534 34.078 10.237 75.534 34.078 10.237 S4 72B 13 72B O1 O1 O 0 1 N N N 81.077 33.988 3.158 81.077 33.988 3.158 O1 72B 14 72B O2 O2 O 0 1 N N N 77.758 32.115 0.630 77.758 32.115 0.630 O2 72B 15 72B O3 O3 O 0 1 N N N 73.530 29.539 0.694 73.530 29.539 0.694 O3 72B 16 72B N3 N3 N 0 1 N N N 75.099 32.405 7.894 75.099 32.405 7.894 N3 72B 17 72B N4 N4 N 0 1 N N N 73.205 29.234 11.848 73.205 29.234 11.848 N4 72B 18 72B N5 N5 N 0 1 N N N 79.550 33.150 1.623 79.550 33.150 1.623 N5 72B 19 72B C6 C6 C 0 1 Y N N 80.044 33.197 6.063 80.044 33.197 6.063 C6 72B 20 72B C7 C7 C 0 1 Y N N 79.093 32.665 5.220 79.093 32.665 5.220 C7 72B 21 72B C8 C8 C 0 1 Y N N 79.057 32.723 3.819 79.057 32.723 3.819 C8 72B 22 72B C9 C9 C 0 1 N N N 80.023 33.361 2.897 80.023 33.361 2.897 C9 72B 23 72B C10 C10 C 0 1 N N N 78.370 32.433 1.639 78.370 32.433 1.639 C10 72B 24 72B C11 C11 C 0 1 Y N N 78.078 32.176 3.040 78.078 32.176 3.040 C11 72B 25 72B C12 C12 C 0 1 Y N N 77.001 31.483 3.658 77.001 31.483 3.658 C12 72B 26 72B C13 C13 C 0 1 Y N N 75.851 30.809 3.222 75.851 30.809 3.222 C13 72B 27 72B C14 C14 C 0 1 Y N N 75.341 30.563 2.030 75.341 30.563 2.030 C14 72B 28 72B C15 C15 C 0 1 Y N N 74.170 29.861 1.883 74.170 29.861 1.883 C15 72B 29 72B C16 C16 C 0 1 Y N N 73.526 29.409 2.990 73.526 29.409 2.990 C16 72B 30 72B C17 C17 C 0 1 Y N N 74.048 29.651 4.325 74.048 29.651 4.325 C17 72B 31 72B C18 C18 C 0 1 Y N N 75.218 30.358 4.440 75.218 30.358 4.440 C18 72B 32 72B C19 C19 C 0 1 Y N N 77.016 31.414 5.034 77.016 31.414 5.034 C19 72B 33 72B C20 C20 C 0 1 Y N N 78.021 31.978 5.833 78.021 31.978 5.833 C20 72B 34 72B C21 C21 C 0 1 N N N 74.132 29.556 10.681 74.132 29.556 10.681 C21 72B 35 72B C22 C22 C 0 1 N N N 75.133 30.683 10.968 75.133 30.683 10.968 C22 72B 36 72B C23 C23 C 0 1 N N N 77.570 29.300 10.324 77.570 29.300 10.324 C23 72B 37 72B C24 C24 C 0 1 N N N 78.167 28.688 9.237 78.167 28.688 9.237 C24 72B 38 72B C25 C25 C 0 1 N N N 74.280 29.890 -0.547 74.280 29.890 -0.547 C25 72B 39 72B C26 C26 C 0 1 Y N N 78.853 32.356 7.995 78.853 32.356 7.995 C26 72B 40 72B C27 C27 C 0 1 Y N N 79.872 33.007 7.457 79.872 33.007 7.457 C27 72B 41 72B H1 H1 H 0 1 N N N 74.903 34.049 8.422 74.903 34.049 8.422 H1 72B 42 72B H2 H2 H 0 1 N N N 74.459 32.672 9.487 74.459 32.672 9.487 H2 72B 43 72B H3 H3 H 0 1 N N N 76.071 27.260 6.425 76.071 27.260 6.425 H3 72B 44 72B H4 H4 H 0 1 N N N 76.778 26.574 7.927 76.778 26.574 7.927 H4 72B 45 72B H5 H5 H 0 1 N N N 74.212 26.893 7.842 74.212 26.893 7.842 H5 72B 46 72B H6 H6 H 0 1 N N N 75.073 27.514 9.291 75.073 27.514 9.291 H6 72B 47 72B H7 H7 H 0 1 N N N 72.971 30.621 9.265 72.971 30.621 9.265 H7 72B 48 72B H8 H8 H 0 1 N N N 72.602 28.867 9.388 72.602 28.867 9.388 H8 72B 49 72B H9 H9 H 0 1 N N N 72.815 27.714 13.343 72.815 27.714 13.343 H9 72B 50 72B H10 H10 H 0 1 N N N 73.411 27.078 11.773 73.411 27.078 11.773 H10 72B 51 72B H11 H11 H 0 1 N N N 74.546 27.896 12.900 74.546 27.896 12.900 H11 72B 52 72B H12 H12 H 0 1 N N N 74.360 34.603 10.427 74.360 34.603 10.427 H12 72B 53 72B H14 H14 H 0 1 N N N 73.296 29.955 12.535 73.296 29.955 12.535 H14 72B 54 72B H16 H16 H 0 1 N N N 80.002 33.474 0.792 80.002 33.474 0.792 H16 72B 55 72B H17 H17 H 0 1 N N N 80.892 33.741 5.675 80.892 33.741 5.674 H17 72B 56 72B H18 H18 H 0 1 N N N 75.856 30.922 1.151 75.856 30.922 1.151 H18 72B 57 72B H19 H19 H 0 1 N N N 72.605 28.857 2.876 72.605 28.857 2.876 H19 72B 58 72B H20 H20 H 0 1 N N N 73.531 29.285 5.200 73.531 29.285 5.200 H20 72B 59 72B H21 H21 H 0 1 N N N 74.766 28.661 10.596 74.766 28.661 10.596 H21 72B 60 72B H22 H22 H 0 1 N N N 75.503 30.535 11.993 75.504 30.535 11.993 H22 72B 61 72B H23 H23 H 0 1 N N N 74.578 31.631 10.912 74.578 31.631 10.912 H23 72B 62 72B H24 H24 H 0 1 N N N 76.893 28.574 10.798 76.893 28.574 10.798 H24 72B 63 72B H25 H25 H 0 1 N N N 78.360 29.584 11.035 78.360 29.584 11.035 H25 72B 64 72B H26 H26 H 0 1 N N N 78.222 27.614 9.468 78.222 27.614 9.468 H26 72B 65 72B H27 H27 H 0 1 N N N 79.185 29.099 9.161 79.185 29.099 9.161 H27 72B 66 72B H28 H28 H 0 1 N N N 73.691 29.596 -1.428 73.691 29.596 -1.428 H28 72B 67 72B H29 H29 H 0 1 N N N 74.460 30.975 -0.572 74.460 30.975 -0.572 H29 72B 68 72B H30 H30 H 0 1 N N N 75.243 29.358 -0.556 75.243 29.358 -0.556 H30 72B 69 72B H31 H31 H 0 1 N N N 78.786 32.248 9.068 78.786 32.248 9.068 H31 72B 70 # 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 72B C25 O3 SING N N 1 72B O2 C10 DOUB N N 2 72B O3 C15 SING N N 3 72B N5 C10 SING N N 4 72B N5 C9 SING N N 5 72B C10 C11 SING N N 6 72B C15 C14 DOUB Y N 7 72B C15 C16 SING Y N 8 72B C14 C13 SING Y N 9 72B C9 O1 DOUB N N 10 72B C9 C8 SING N N 11 72B C16 C17 DOUB Y N 12 72B C11 C12 DOUB Y N 13 72B C11 C8 SING Y N 14 72B C13 C12 SING Y N 15 72B C13 C18 DOUB Y N 16 72B C12 C19 SING Y N 17 72B C8 C7 DOUB Y N 18 72B C17 C18 SING Y N 19 72B C18 N1 SING Y N 20 72B C19 N1 SING Y N 21 72B C19 C20 DOUB Y N 22 72B C7 C20 SING Y N 23 72B C7 C6 SING Y N 24 72B N1 RU SING N N 25 72B C20 N2 SING Y N 26 72B C6 C27 DOUB Y N 27 72B N2 RU SING N N 28 72B N2 C26 DOUB Y N 29 72B C27 C26 SING Y N 30 72B C27 F1 SING N N 31 72B C2 S3 SING N N 32 72B C2 C3 SING N N 33 72B S3 RU SING N N 34 72B S3 C24 SING N N 35 72B RU S1 SING N N 36 72B RU N3 SING N N 37 72B RU S2 SING N N 38 72B S1 C3 SING N N 39 72B S1 C4 SING N N 40 72B N3 C1 SING N N 41 72B C1 S4 SING N N 42 72B C24 C23 SING N N 43 72B C4 C21 SING N N 44 72B S2 C23 SING N N 45 72B S2 C22 SING N N 46 72B C21 C22 SING N N 47 72B C21 N4 SING N N 48 72B N4 C5 SING N N 49 72B C1 H1 SING N N 50 72B C1 H2 SING N N 51 72B C2 H3 SING N N 52 72B C2 H4 SING N N 53 72B C3 H5 SING N N 54 72B C3 H6 SING N N 55 72B C4 H7 SING N N 56 72B C4 H8 SING N N 57 72B C5 H9 SING N N 58 72B C5 H10 SING N N 59 72B C5 H11 SING N N 60 72B S4 H12 SING N N 61 72B N4 H14 SING N N 62 72B N5 H16 SING N N 63 72B C6 H17 SING N N 64 72B C14 H18 SING N N 65 72B C16 H19 SING N N 66 72B C17 H20 SING N N 67 72B C21 H21 SING N N 68 72B C22 H22 SING N N 69 72B C22 H23 SING N N 70 72B C23 H24 SING N N 71 72B C23 H25 SING N N 72 72B C24 H26 SING N N 73 72B C24 H27 SING N N 74 72B C25 H28 SING N N 75 72B C25 H29 SING N N 76 72B C25 H30 SING N N 77 72B C26 H31 SING N N 78 # 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 72B SMILES ACDLabs 12.01 "O=C1c3c(C(=O)N1)c2cc(F)cn9c2c5c3c4cc(OC)ccc4n5[Ru]798(NCS)S6CCS8CC(NC)CS7CC6" 72B InChI InChI 1.03 "InChI=1S/C18H10FN3O3.C8H17NS3.CH4NS.Ru/c1-25-8-2-3-11-9(5-8)12-14-13(17(23)22-18(14)24)10-4-7(19)6-20-15(10)16(12)21-11;1-9-8-6-11-4-2-10-3-5-12-7-8;2-1-3;/h2-6H,1H3,(H2,20,21,22,23,24);8-9H,2-7H2,1H3;2-3H,1H2;/q;;-1;+2/p-1" 72B InChIKey InChI 1.03 OGOOURRFJRRMJC-UHFFFAOYSA-M 72B SMILES_CANONICAL CACTVS 3.385 "CNC1CS2|[Ru]|34(|NCS)(|S(CC2)CCS|3C1)|n5cc(F)cc6c5c7n4c8ccc(OC)cc8c7c9C(=O)NC(=O)c69" 72B SMILES CACTVS 3.385 "CNC1CS2|[Ru]|34(|NCS)(|S(CC2)CCS|3C1)|n5cc(F)cc6c5c7n4c8ccc(OC)cc8c7c9C(=O)NC(=O)c69" 72B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC1C[S]2CC[S]3[Ru]24(n5c6ccc(cc6c7c5c8c(c9c7C(=O)NC9=O)C=C(C=[N]48)F)OC)([S](C1)CC3)[N]CS" 72B SMILES "OpenEye OEToolkits" 1.7.6 "CNC1C[S]2CC[S]3[Ru]24(n5c6ccc(cc6c7c5c8c(c9c7C(=O)NC9=O)C=C(C=[N]48)F)OC)([S](C1)CC3)[N]CS" # _pdbx_chem_comp_identifier.comp_id 72B _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 "[(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)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 72B "Create component" 2014-12-21 RCSB 72B "Initial release" 2015-01-21 RCSB 72B "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 72B "(3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(N-methyl-1,4,7-trithiacyclodecan-9-amine)ruthenium(II)-isothiocyanate" ? ? 2 72B FL772 ? ? #