data_498 # _chem_comp.id 498 _chem_comp.name "p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H8 N4 O2 Ru S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-01 _chem_comp.pdbx_modified_date 2011-09-16 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 445.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 498 _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 3P3J _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 498 C1 C1 C 0 1 Y N N 15.100 6.328 15.190 15.100 6.328 15.190 C1 498 1 498 RU1 RU1 RU 0 0 N N N 19.870 9.016 13.545 19.870 9.016 13.545 RU1 498 2 498 C2 C2 C 0 1 Y N N 14.957 5.265 16.084 14.957 5.265 16.084 C2 498 3 498 C3 C3 C 0 1 Y N N 15.463 4.005 15.755 15.463 4.005 15.755 C3 498 4 498 C4 C4 C 0 1 Y N N 16.107 3.799 14.533 16.107 3.799 14.533 C4 498 5 498 C5 C5 C 0 1 Y N N 16.243 4.871 13.647 16.243 4.871 13.647 C5 498 6 498 C6 C6 C 0 1 Y N N 15.744 6.151 13.965 15.744 6.151 13.965 C6 498 7 498 S7 S7 S 0 1 N N N 15.262 2.737 16.923 15.262 2.737 16.923 S7 498 8 498 O8 O8 O 0 1 N N N 13.767 2.675 16.946 13.767 2.675 16.946 O8 498 9 498 O9 O9 O 0 1 N N N 15.886 3.047 18.213 15.886 3.047 18.213 O9 498 10 498 N10 N10 N 0 1 N N N 15.904 1.418 16.349 15.904 1.418 16.349 N10 498 11 498 N11 N11 N 0 1 Y N N 15.896 7.217 13.146 15.896 7.217 13.146 N11 498 12 498 C12 C12 C 0 1 Y N N 17.030 7.772 12.724 17.030 7.772 12.724 C12 498 13 498 C13 C13 C 0 1 Y N N 16.636 8.781 11.948 16.636 8.781 11.948 C13 498 14 498 C14 C14 C 0 1 N N N 19.320 11.232 13.386 19.320 11.232 13.386 C14 498 15 498 N14 N14 N 0 1 Y N N 15.298 8.765 11.958 15.298 8.765 11.958 N14 498 16 498 C15 C15 C 0 1 N N N 19.750 11.026 14.635 19.750 11.026 14.635 C15 498 17 498 N15 N15 N 0 1 Y N N 14.924 7.829 12.678 14.924 7.829 12.678 N15 498 18 498 C16 C16 C 0 1 N N N 21.036 10.696 14.573 21.036 10.696 14.573 C16 498 19 498 C17 C17 C 0 1 N N N 21.410 10.689 13.291 21.410 10.689 13.291 C17 498 20 498 C18 C18 C 0 1 N N N 20.345 11.024 12.559 20.345 11.024 12.559 C18 498 21 498 C19 C19 C 0 1 N N N 18.339 7.395 13.027 18.339 7.395 13.027 C19 498 22 498 C20 C20 C 0 1 N N N 18.773 7.146 14.266 18.773 7.146 14.266 C20 498 23 498 C21 C21 C 0 1 N N N 20.066 6.833 14.203 20.066 6.833 14.203 C21 498 24 498 C22 C22 C 0 1 N N N 20.438 6.888 12.920 20.438 6.888 12.920 C22 498 25 498 C23 C23 C 0 1 N N N 19.374 7.236 12.195 19.374 7.236 12.195 C23 498 26 498 H1 H1 H 0 1 N N N 14.707 7.300 15.450 14.707 7.300 15.450 H1 498 27 498 H2 H2 H 0 1 N N N 14.456 5.417 17.029 14.456 5.417 17.029 H2 498 28 498 H4 H4 H 0 1 N N N 16.495 2.824 14.276 16.495 2.824 14.276 H4 498 29 498 H5 H5 H 0 1 N N N 16.740 4.716 12.701 16.740 4.716 12.701 H5 498 30 498 HN10 HN10 H 0 0 N N N 15.795 0.678 17.012 15.795 0.678 17.013 HN10 498 31 498 HN1A HN1A H 0 0 N N N 15.447 1.169 15.495 15.447 1.169 15.495 HN1A 498 32 498 H13 H13 H 0 1 N N N 17.271 9.474 11.416 17.271 9.474 11.416 H13 498 33 498 H14 H14 H 0 1 N N N 18.543 11.978 13.162 18.543 11.978 13.162 H14 498 34 # 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 498 C1 C2 DOUB Y N 1 498 C1 C6 SING Y N 2 498 C2 C3 SING N N 3 498 C3 C4 DOUB N N 4 498 C3 S7 SING N N 5 498 C4 C5 SING N N 6 498 C5 C6 DOUB N N 7 498 C6 N11 SING N N 8 498 S7 O8 DOUB N N 9 498 S7 O9 DOUB N N 10 498 S7 N10 SING N N 11 498 N11 C12 SING N N 12 498 N11 N15 SING N N 13 498 C12 C13 DOUB Y N 14 498 C12 C19 SING N N 15 498 C13 N14 SING Y N 16 498 C14 C15 SING N N 17 498 C14 C18 SING Y N 18 498 N14 N15 DOUB N N 19 498 C15 C16 DOUB Y N 20 498 C16 C17 SING N N 21 498 C17 C18 DOUB N N 22 498 C19 C20 SING N N 23 498 C19 C23 SING N N 24 498 C20 C21 DOUB N N 25 498 C21 C22 SING N N 26 498 C22 C23 DOUB N N 27 498 RU1 C14 SING Y N 28 498 RU1 C15 SING Y N 29 498 RU1 C16 SING Y N 30 498 RU1 C17 SING N N 31 498 RU1 C18 SING Y N 32 498 RU1 C19 SING N N 33 498 RU1 C20 SING N N 34 498 RU1 C21 SING N N 35 498 RU1 C22 SING N N 36 498 RU1 C23 SING Y N 37 498 C1 H1 SING N N 38 498 C2 H2 SING N N 39 498 C4 H4 SING N N 40 498 C5 H5 SING N N 41 498 N10 HN10 SING N N 42 498 N10 HN1A SING N N 43 498 C13 H13 SING N N 44 498 C14 H14 SING N N 45 # 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 498 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)n2nncc2C3%11C%13=C%12C5=C34)N" 498 InChI InChI 1.02 "InChI=1S/C13H7N4O2S.C5H.Ru/c14-20(18,19)12-7-5-11(6-8-12)17-13(9-15-16-17)10-3-1-2-4-10;1-2-4-5-3-1;/h5-9H,(H2,14,18,19);1H;" 498 InChIKey InChI 1.02 HKHVKGOHVABJOK-UHFFFAOYSA-N 498 SMILES_CANONICAL CACTVS 3.370 "[Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)c%11cnnn%11c%12ccc(cc%12)[S](N)(=O)=O" 498 SMILES CACTVS 3.370 "[Ru]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10)c%11cnnn%11c%12ccc(cc%12)[S](N)(=O)=O" 498 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1n2c(cnn2)C34C5=C6[Ru]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O)N" 498 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1n2c(cnn2)C34C5=C6[Ru]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O)N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 498 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-5-yl]cyclopentadienyl}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 498 "Create component" 2010-11-01 RCSB 498 "Modify name" 2010-11-02 PDBJ 498 "Modify processing site" 2010-11-02 PDBJ #