data_3T3 # _chem_comp.id 3T3 _chem_comp.name "[(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 F N4 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)(1,4,7-trithiacyclodecan)ruthenium(II)-isothiocyanate; EM5" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-21 _chem_comp.pdbx_modified_date 2021-03-13 _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 662.785 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3T3 _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 4RLO _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 3T3 C6 C6 C 0 1 N N N 82.510 3.805 8.800 ? ? ? C6 3T3 1 3T3 S8 S8 S 0 1 N N N 86.482 2.516 5.852 ? ? ? S8 3T3 2 3T3 C21 C21 C 0 1 Y N N 81.087 0.418 4.096 ? ? ? C21 3T3 3 3T3 C22 C22 C 0 1 Y N N 79.798 2.069 4.192 ? ? ? C22 3T3 4 3T3 C23 C23 C 0 1 Y N N 79.049 3.219 4.448 ? ? ? C23 3T3 5 3T3 C25 C25 C 0 1 Y N N 77.675 2.895 2.482 ? ? ? C25 3T3 6 3T3 O1 O1 O 0 1 N N N 78.881 -0.815 0.235 ? ? ? O1 3T3 7 3T3 O2 O2 O 0 1 N N N 82.091 -3.624 1.276 ? ? ? O2 3T3 8 3T3 O3 O3 O 0 1 N N N 76.650 3.306 1.669 ? ? ? O3 3T3 9 3T3 C5 C5 C 0 1 N N N 81.614 -0.814 8.682 ? ? ? C5 3T3 10 3T3 C7 C7 C 0 1 N N N 83.494 2.768 9.378 ? ? ? C7 3T3 11 3T3 C9 C9 C 0 1 N N N 84.719 2.578 5.703 ? ? ? C9 3T3 12 3T3 S10 S10 S 0 1 N N N 80.384 -0.047 7.489 ? ? ? S10 3T3 13 3T3 C11 C11 C 0 1 N N N 79.674 2.633 8.498 ? ? ? C11 3T3 14 3T3 N12 N12 N 0 1 N N N 83.432 2.573 5.636 ? ? ? N12 3T3 15 3T3 S13 S13 S 0 1 N N N 81.121 3.351 7.670 ? ? ? S13 3T3 16 3T3 S14 S14 S 0 1 N N N 83.753 1.172 8.494 ? ? ? S14 3T3 17 3T3 C15 C15 C 0 1 N N N 79.763 1.143 8.771 ? ? ? C15 3T3 18 3T3 C16 C16 C 0 1 N N N 82.673 0.019 9.442 ? ? ? C16 3T3 19 3T3 N18 N18 N 0 1 Y N N 80.848 1.519 4.882 ? ? ? N18 3T3 20 3T3 N19 N19 N 0 1 N N N 80.408 -2.350 0.536 ? ? ? N19 3T3 21 3T3 N20 N20 N 0 1 Y N N 82.876 -0.238 5.560 ? ? ? N20 3T3 22 3T3 C24 C24 C 0 1 Y N N 77.996 3.639 3.605 ? ? ? C24 3T3 23 3T3 C26 C26 C 0 1 Y N N 78.410 1.721 2.191 ? ? ? C26 3T3 24 3T3 C27 C27 C 0 1 Y N N 79.447 1.354 3.062 ? ? ? C27 3T3 25 3T3 C28 C28 C 0 1 Y N N 80.305 0.271 3.000 ? ? ? C28 3T3 26 3T3 C29 C29 C 0 1 Y N N 80.433 -0.797 2.104 ? ? ? C29 3T3 27 3T3 C30 C30 C 0 1 N N N 79.802 -1.235 0.916 ? ? ? C30 3T3 28 3T3 C31 C31 C 0 1 N N N 81.390 -2.649 1.406 ? ? ? C31 3T3 29 3T3 C32 C32 C 0 1 Y N N 81.462 -1.709 2.423 ? ? ? C32 3T3 30 3T3 C33 C33 C 0 1 Y N N 82.291 -1.554 3.570 ? ? ? C33 3T3 31 3T3 C34 C34 C 0 1 Y N N 83.297 -2.484 3.852 ? ? ? C34 3T3 32 3T3 C35 C35 C 0 1 Y N N 84.070 -2.246 5.018 ? ? ? C35 3T3 33 3T3 C36 C36 C 0 1 Y N N 83.835 -1.118 5.858 ? ? ? C36 3T3 34 3T3 C37 C37 C 0 1 Y N N 82.120 -0.487 4.426 ? ? ? C37 3T3 35 3T3 F4 F4 F 0 1 N N N 85.044 -3.135 5.292 ? ? ? F4 3T3 36 3T3 RU RU RU 0 0 N N N 82.161 1.423 6.475 ? ? ? RU 3T3 37 3T3 H1 H1 H 0 1 N N N 83.125 4.532 8.248 ? ? ? H1 3T3 38 3T3 H2 H2 H 0 1 N N N 82.047 4.299 9.667 ? ? ? H2 3T3 39 3T3 H3 H3 H 0 1 N N N 86.854 3.484 5.068 ? ? ? H3 3T3 40 3T3 H4 H4 H 0 1 N N N 79.283 3.809 5.322 ? ? ? H4 3T3 41 3T3 H5 H5 H 0 1 N N N 76.273 4.106 2.015 ? ? ? H5 3T3 42 3T3 H6 H6 H 0 1 N N N 81.015 -1.321 9.453 ? ? ? H6 3T3 43 3T3 H7 H7 H 0 1 N N N 82.174 -1.562 8.102 ? ? ? H7 3T3 44 3T3 H8 H8 H 0 1 N N N 83.140 2.520 10.389 ? ? ? H8 3T3 45 3T3 H9 H9 H 0 1 N N N 84.476 3.260 9.444 ? ? ? H9 3T3 46 3T3 H10 H10 H 0 1 N N N 84.792 2.493 4.609 ? ? ? H10 3T3 47 3T3 H11 H11 H 0 1 N N N 84.716 3.640 5.989 ? ? ? H11 3T3 48 3T3 H12 H12 H 0 1 N N N 79.541 3.149 9.461 ? ? ? H12 3T3 49 3T3 H13 H13 H 0 1 N N N 78.794 2.811 7.862 ? ? ? H13 3T3 50 3T3 H15 H15 H 0 1 N N N 78.746 0.815 9.031 ? ? ? H15 3T3 51 3T3 H16 H16 H 0 1 N N N 80.421 1.027 9.645 ? ? ? H16 3T3 52 3T3 H17 H17 H 0 1 N N N 83.335 -0.693 9.956 ? ? ? H17 3T3 53 3T3 H18 H18 H 0 1 N N N 82.134 0.622 10.188 ? ? ? H18 3T3 54 3T3 H19 H19 H 0 1 N N N 80.172 -2.887 -0.274 ? ? ? H19 3T3 55 3T3 H20 H20 H 0 1 N N N 77.443 4.538 3.836 ? ? ? H20 3T3 56 3T3 H21 H21 H 0 1 N N N 78.179 1.123 1.322 ? ? ? H21 3T3 57 3T3 H22 H22 H 0 1 N N N 83.476 -3.338 3.216 ? ? ? H22 3T3 58 3T3 H23 H23 H 0 1 N N N 84.438 -0.974 6.743 ? ? ? H23 3T3 59 # # 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 3T3 O1 C30 DOUB N N 1 3T3 N19 C30 SING N N 2 3T3 N19 C31 SING N N 3 3T3 C30 C29 SING N N 4 3T3 O2 C31 DOUB N N 5 3T3 C31 C32 SING N N 6 3T3 O3 C25 SING N N 7 3T3 C29 C32 DOUB Y N 8 3T3 C29 C28 SING Y N 9 3T3 C26 C25 DOUB Y N 10 3T3 C26 C27 SING Y N 11 3T3 C32 C33 SING Y N 12 3T3 C25 C24 SING Y N 13 3T3 C28 C27 SING Y N 14 3T3 C28 C21 DOUB Y N 15 3T3 C27 C22 DOUB Y N 16 3T3 C33 C34 DOUB Y N 17 3T3 C33 C37 SING Y N 18 3T3 C24 C23 DOUB Y N 19 3T3 C34 C35 SING Y N 20 3T3 C21 C37 SING Y N 21 3T3 C21 N18 SING Y N 22 3T3 C22 C23 SING Y N 23 3T3 C22 N18 SING Y N 24 3T3 C37 N20 DOUB Y N 25 3T3 N18 RU SING N N 26 3T3 C35 F4 SING N N 27 3T3 C35 C36 DOUB Y N 28 3T3 N20 C36 SING Y N 29 3T3 N20 RU SING N N 30 3T3 N12 C9 SING N N 31 3T3 N12 RU SING N N 32 3T3 C9 S8 SING N N 33 3T3 RU S10 SING N N 34 3T3 RU S13 SING N N 35 3T3 RU S14 SING N N 36 3T3 S10 C5 SING N N 37 3T3 S10 C15 SING N N 38 3T3 S13 C11 SING N N 39 3T3 S13 C6 SING N N 40 3T3 S14 C7 SING N N 41 3T3 S14 C16 SING N N 42 3T3 C11 C15 SING N N 43 3T3 C5 C16 SING N N 44 3T3 C6 C7 SING N N 45 3T3 C6 H1 SING N N 46 3T3 C6 H2 SING N N 47 3T3 S8 H3 SING N N 48 3T3 C23 H4 SING N N 49 3T3 O3 H5 SING N N 50 3T3 C5 H6 SING N N 51 3T3 C5 H7 SING N N 52 3T3 C7 H8 SING N N 53 3T3 C7 H9 SING N N 54 3T3 C9 H10 SING N N 55 3T3 C9 H11 SING N N 56 3T3 C11 H12 SING N N 57 3T3 C11 H13 SING N N 58 3T3 C15 H15 SING N N 59 3T3 C15 H16 SING N N 60 3T3 C16 H17 SING N N 61 3T3 C16 H18 SING N N 62 3T3 N19 H19 SING N N 63 3T3 C24 H20 SING N N 64 3T3 C26 H21 SING N N 65 3T3 C34 H22 SING N N 66 3T3 C36 H23 SING N N 67 # # 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 3T3 SMILES ACDLabs 12.01 "O=C1c3c(C(=O)N1)c2cc(F)cn9c2c5c3c4cc(O)ccc4n5[Ru]798(NCS)S6CCS8CCS7CC6" 3T3 InChI InChI 1.03 "InChI=1S/C17H8FN3O3.C6H12S3.CH4NS.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-2-8-5-6-9-4-3-7-1;2-1-3;/h1-5H,(H3,19,20,21,22,23,24);1-6H2;2-3H,1H2;/q;;-1;+2/p-1" 3T3 InChIKey InChI 1.03 KMFJAEIVUNKAGT-UHFFFAOYSA-M 3T3 SMILES_CANONICAL CACTVS 3.385 "N(|[Ru]|1|23(|S4CCS|1CCS|2CC4)|n5cc(F)cc6c5c7n3c8ccc(O)cc8c7c9C(=O)NC(=O)c69)CS" 3T3 SMILES CACTVS 3.385 "N(|[Ru]|1|23(|S4CCS|1CCS|2CC4)|n5cc(F)cc6c5c7n3c8ccc(O)cc8c7c9C(=O)NC(=O)c69)CS" 3T3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)c3c4n2[Ru]56([N]7=C4C(=CC(=C7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9)[N]CS" 3T3 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1O)c3c4n2[Ru]56([N]7=C4C(=CC(=C7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9)[N]CS" # _pdbx_chem_comp_identifier.comp_id 3T3 _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-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(1,4,7-trithionane-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 3T3 "Create component" 2014-12-21 RCSB 3T3 "Initial release" 2015-01-21 RCSB 3T3 "Modify synonyms" 2021-03-13 RCSB # # 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 3T3 "(3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(1,4,7-trithiacyclodecan)ruthenium(II)-isothiocyanate" PDB ? 2 3T3 EM5 PDB ? ##