data_RAX # _chem_comp.id RAX _chem_comp.name "dichloro[(1,2,3,4,5,6-eta)-6-methylbenzene]1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-ylruthenium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 Cl2 N3 P Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-18 _chem_comp.pdbx_modified_date 2016-09-09 _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 421.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5DNM _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 RAX C1 C1 C 0 1 N N N -32.318 -50.457 38.593 -32.318 -50.457 38.593 C1 RAX 1 RAX C2 C2 C 0 1 Y N N -31.252 -49.387 38.645 -31.252 -49.387 38.645 C2 RAX 2 RAX C3 C3 C 0 1 Y N N -30.206 -49.400 37.641 -30.206 -49.400 37.641 C3 RAX 3 RAX C4 C4 C 0 1 Y N N -29.228 -48.356 37.620 -29.228 -48.356 37.620 C4 RAX 4 RAX C5 C5 C 0 1 Y N N -29.308 -47.266 38.569 -29.308 -47.266 38.569 C5 RAX 5 RAX N1 N1 N 0 1 N N N -30.740 -47.724 32.780 -30.740 -47.724 32.780 N1 RAX 6 RAX C9 C6 C 0 1 Y N N -30.383 -47.277 39.555 -30.383 -47.277 39.555 C9 RAX 7 RAX N2 N2 N 0 1 N N N -33.135 -47.121 33.189 -33.135 -47.121 33.189 N2 RAX 8 RAX C10 C7 C 0 1 Y N N -31.381 -48.296 39.583 -31.381 -48.296 39.583 C10 RAX 9 RAX C16 C8 C 0 1 N N N -30.187 -47.414 34.123 -30.187 -47.414 34.123 C16 RAX 10 RAX C17 C9 C 0 1 N N N -31.175 -49.133 32.648 -31.175 -49.133 32.648 C17 RAX 11 RAX C18 C10 C 0 1 N N N -32.134 -49.403 34.868 -32.134 -49.403 34.868 C18 RAX 12 RAX RU RU1 RU 0 0 N N N -31.294 -47.432 37.565 -31.294 -47.432 37.565 RU RAX 13 RAX P1 P1 P 0 1 N N N -31.603 -47.680 35.267 -31.603 -47.680 35.267 P1 RAX 14 RAX C20 C11 C 0 1 N N N -33.001 -46.698 34.597 -33.001 -46.698 34.597 C20 RAX 15 RAX N3 N3 N 0 1 N N N -32.408 -49.444 33.418 -32.408 -49.444 33.418 N3 RAX 16 RAX C21 C12 C 0 1 N N N -33.531 -48.542 33.077 -33.531 -48.542 33.077 C21 RAX 17 RAX C19 C13 C 0 1 N N N -31.881 -46.843 32.435 -31.881 -46.843 32.435 C19 RAX 18 RAX CL1 CL1 CL 0 0 N Y N -33.638 -47.014 37.799 -33.638 -47.014 37.799 CL1 RAX 19 RAX CL2 CL2 CL 0 0 N Y N -30.528 -45.096 37.868 -30.528 -45.096 37.868 CL2 RAX 20 RAX H1 H1 H 0 1 N N N -32.027 -51.297 39.241 -32.027 -51.297 39.241 H1 RAX 21 RAX H2 H2 H 0 1 N N N -33.274 -50.039 38.941 -33.274 -50.039 38.941 H2 RAX 22 RAX H3 H3 H 0 1 N N N -32.429 -50.814 37.558 -32.429 -50.814 37.558 H3 RAX 23 RAX H4 H4 H 0 1 N N N -30.165 -50.195 36.911 -30.165 -50.195 36.911 H4 RAX 24 RAX H5 H5 H 0 1 N N N -28.428 -48.381 36.895 -28.428 -48.381 36.895 H5 RAX 25 RAX H6 H6 H 0 1 N N N -28.587 -46.462 38.548 -28.587 -46.462 38.548 H6 RAX 26 RAX H8 H8 H 0 1 N N N -30.425 -46.486 40.289 -30.425 -46.486 40.289 H8 RAX 27 RAX H10 H10 H 0 1 N N N -32.204 -48.253 40.281 -32.204 -48.253 40.281 H10 RAX 28 RAX H11 H11 H 0 1 N N N -29.355 -48.091 34.368 -29.355 -48.091 34.368 H11 RAX 29 RAX H12 H12 H 0 1 N N N -29.838 -46.372 34.170 -29.838 -46.372 34.170 H12 RAX 30 RAX H13 H13 H 0 1 N N N -31.366 -49.341 31.585 -31.366 -49.341 31.585 H13 RAX 31 RAX H14 H14 H 0 1 N N N -30.365 -49.784 33.009 -30.365 -49.784 33.009 H14 RAX 32 RAX H15 H15 H 0 1 N N N -31.334 -50.114 35.122 -31.333 -50.113 35.122 H15 RAX 33 RAX H16 H16 H 0 1 N N N -33.043 -49.658 35.432 -33.043 -49.659 35.432 H16 RAX 34 RAX H17 H17 H 0 1 N N N -32.780 -45.622 34.657 -32.780 -45.622 34.657 H17 RAX 35 RAX H18 H18 H 0 1 N N N -33.925 -46.914 35.154 -33.925 -46.914 35.154 H18 RAX 36 RAX H20 H20 H 0 1 N N N -34.367 -48.736 33.765 -34.367 -48.736 33.765 H20 RAX 37 RAX H21 H21 H 0 1 N N N -33.851 -48.744 32.044 -33.851 -48.744 32.044 H21 RAX 38 RAX H22 H22 H 0 1 N N N -31.584 -45.803 32.637 -31.584 -45.803 32.637 H22 RAX 39 RAX H23 H23 H 0 1 N N N -32.093 -46.962 31.362 -32.093 -46.962 31.362 H23 RAX 40 # 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 RAX C1 C2 SING N N 1 RAX C2 C3 SING Y N 2 RAX C2 C10 DOUB Y N 3 RAX C3 C4 DOUB Y N 4 RAX C4 C5 SING Y N 5 RAX C5 C9 DOUB Y N 6 RAX N1 C16 SING N N 7 RAX N1 C17 SING N N 8 RAX N1 C19 SING N N 9 RAX C9 C10 SING Y N 10 RAX N2 C20 SING N N 11 RAX N2 C21 SING N N 12 RAX N2 C19 SING N N 13 RAX C16 P1 SING N N 14 RAX C17 N3 SING N N 15 RAX C18 P1 SING N N 16 RAX C18 N3 SING N N 17 RAX RU P1 SING N N 18 RAX RU CL1 SING N N 19 RAX P1 C20 SING N N 20 RAX N3 C21 SING N N 21 RAX RU CL2 SING N N 22 RAX C1 H1 SING N N 23 RAX C1 H2 SING N N 24 RAX C1 H3 SING N N 25 RAX C3 H4 SING N N 26 RAX C4 H5 SING N N 27 RAX C5 H6 SING N N 28 RAX C9 H8 SING N N 29 RAX C10 H10 SING N N 30 RAX C16 H11 SING N N 31 RAX C16 H12 SING N N 32 RAX C17 H13 SING N N 33 RAX C17 H14 SING N N 34 RAX C18 H15 SING N N 35 RAX C18 H16 SING N N 36 RAX C20 H17 SING N N 37 RAX C20 H18 SING N N 38 RAX C21 H20 SING N N 39 RAX C21 H21 SING N N 40 RAX C19 H22 SING N N 41 RAX C19 H23 SING N N 42 RAX RU C2 SING N N 43 RAX RU C3 SING N N 44 RAX RU C4 SING N N 45 RAX RU C5 SING N N 46 RAX RU C9 SING N N 47 RAX RU C10 SING N N 48 # 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 RAX InChI InChI 1.03 "InChI=1S/C7H8.C6H12N3P.2ClH.Ru/c1-7-5-3-2-4-6-7;1-7-2-9-3-8(1)5-10(4-7)6-9;;;/h2-6H,1H3;1-6H2;2*1H;/q;;;;+1/p-1" RAX InChIKey InChI 1.03 HQZSVEABAKKRLM-UHFFFAOYSA-M RAX SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4" RAX SMILES CACTVS 3.385 "Cc1ccccc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4" RAX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)Cl" RAX SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1.C1N2CN3CN1C[P](C2)(C3)[Ru](Cl)Cl" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RAX "Create component" 2015-09-18 PDBJ RAX "Modify formula" 2015-10-28 PDBJ RAX "Initial release" 2016-09-14 RCSB #