data_5IR # _chem_comp.id 5IR _chem_comp.name "[N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamidato]iridium(III)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 Ir N5 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2014-01-28 _chem_comp.pdbx_modified_date 2020-06-27 _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 632.777 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5IR _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 ? _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 5IR IR IR IR 3 0 N N N -28.523 -26.600 -16.363 -28.523 -26.600 -16.363 IR 5IR 1 5IR C1 C1 C 0 1 N N N -15.466 -29.387 -8.502 -15.466 -29.387 -8.502 C1 5IR 2 5IR N1 N1 N 0 1 N N N -16.488 -29.579 -7.554 -16.488 -29.579 -7.554 N1 5IR 3 5IR O1 O1 O 0 1 N N N -14.079 -29.383 -8.137 -14.079 -29.383 -8.137 O1 5IR 4 5IR S1 S1 S 0 1 N N N -17.815 -26.803 -8.716 -17.815 -26.803 -8.716 S1 5IR 5 5IR C2 C2 C 0 1 N N R -17.748 -29.388 -8.205 -17.748 -29.388 -8.205 C2 5IR 6 5IR N2 N2 N 0 1 N N N -15.924 -29.185 -9.853 -15.924 -29.185 -9.853 N2 5IR 7 5IR O2 O2 O 0 1 N N N -19.546 -25.939 -15.327 -19.546 -25.939 -15.327 O2 5IR 8 5IR S2 S2 S 0 1 N N N -25.553 -26.764 -16.377 -25.553 -26.764 -16.377 S2 5IR 9 5IR C3 C3 C 0 1 N N N -18.396 -28.112 -7.675 -18.396 -28.112 -7.675 C3 5IR 10 5IR N3 N3 N 0 1 N N N -20.856 -24.261 -14.031 -20.856 -24.261 -14.031 N3 5IR 11 5IR O3 O3 O 0 1 N N N -26.007 -26.087 -17.620 -26.007 -26.087 -17.620 O3 5IR 12 5IR C4 C4 C 0 1 N N S -17.383 -29.183 -9.689 -17.383 -29.183 -9.689 C4 5IR 13 5IR N4 N4 N -1 1 N N N -26.669 -26.510 -15.259 -26.669 -26.510 -15.259 N4 5IR 14 5IR O4 O4 O 0 1 N N N -25.377 -28.224 -16.588 -25.377 -28.224 -16.588 O4 5IR 15 5IR C5 C5 C 0 1 N N S -17.971 -27.829 -10.125 -17.971 -27.829 -10.125 C5 5IR 16 5IR N5 N5 N 0 1 N N N -29.238 -27.381 -14.431 -29.238 -27.381 -14.431 N5 5IR 17 5IR C6 C6 C 0 1 N N N -17.252 -27.182 -11.307 -17.252 -27.182 -11.307 C6 5IR 18 5IR C7 C7 C 0 1 N N N -17.998 -25.964 -11.822 -17.998 -25.964 -11.822 C7 5IR 19 5IR C8 C8 C 0 1 N N N -17.480 -25.533 -13.207 -17.480 -25.533 -13.207 C8 5IR 20 5IR C9 C9 C 0 1 N N N -18.282 -24.358 -13.774 -18.282 -24.358 -13.774 C9 5IR 21 5IR C10 C10 C 0 1 N N N -19.569 -24.862 -14.391 -19.569 -24.862 -14.391 C10 5IR 22 5IR C11 C11 C 0 1 Y N N -22.032 -24.847 -14.653 -22.032 -24.847 -14.653 C11 5IR 23 5IR C12 C12 C 0 1 Y N N -22.536 -26.016 -14.110 -22.536 -26.016 -14.110 C12 5IR 24 5IR C13 C13 C 0 1 Y N N -23.652 -26.609 -14.674 -23.652 -26.609 -14.674 C13 5IR 25 5IR C14 C14 C 0 1 Y N N -22.621 -24.253 -15.763 -22.621 -24.253 -15.763 C14 5IR 26 5IR C15 C15 C 0 1 Y N N -23.745 -24.854 -16.328 -23.745 -24.854 -16.328 C15 5IR 27 5IR C16 C16 C 0 1 Y N N -24.248 -26.043 -15.787 -24.248 -26.043 -15.787 C16 5IR 28 5IR C27 C27 C 0 1 N N N -26.778 -27.614 -14.302 -26.778 -27.614 -14.302 C27 5IR 29 5IR C28 C28 C 0 1 N N N -28.084 -27.390 -13.533 -28.084 -27.390 -13.533 C28 5IR 30 5IR HN1 HN1 H 0 1 N N N -16.356 -29.810 -6.590 -16.356 -29.810 -6.590 HN1 5IR 31 5IR H2 H2 H 0 1 N N N -18.419 -30.251 -8.084 -18.419 -30.251 -8.084 H2 5IR 32 5IR HN2 HN2 H 0 1 N N N -15.386 -29.074 -10.689 -15.386 -29.074 -10.689 HN2 5IR 33 5IR H13 H13 H 0 1 N N N -18.094 -27.934 -6.632 -18.094 -27.934 -6.632 H13 5IR 34 5IR H23 H23 H 0 1 N N N -19.492 -28.188 -7.731 -19.492 -28.188 -7.731 H23 5IR 35 5IR HN3 HN3 H 0 1 N N N -20.922 -23.492 -13.395 -20.921 -23.493 -13.394 HN3 5IR 36 5IR H4 H4 H 0 1 N N N -17.836 -29.986 -10.289 -17.836 -29.986 -10.289 H4 5IR 37 5IR H5 H5 H 0 1 N N N -19.044 -27.935 -10.343 -19.044 -27.935 -10.343 H5 5IR 38 5IR HN5 HN5 H 0 1 N N N -29.956 -26.790 -14.064 -29.956 -26.790 -14.064 HN5 5IR 39 5IR H16 H16 H 0 1 N N N -16.246 -26.874 -10.987 -16.246 -26.874 -10.987 H16 5IR 40 5IR H26 H26 H 0 1 N N N -17.169 -27.919 -12.120 -17.169 -27.919 -12.120 H26 5IR 41 5IR H17 H17 H 0 1 N N N -19.068 -26.206 -11.899 -19.068 -26.206 -11.899 H17 5IR 42 5IR H27 H27 H 0 1 N N N -17.860 -25.134 -11.114 -17.860 -25.134 -11.114 H27 5IR 43 5IR H18 H18 H 0 1 N N N -16.426 -25.233 -13.115 -16.426 -25.233 -13.115 H18 5IR 44 5IR H28 H28 H 0 1 N N N -17.560 -26.385 -13.898 -17.560 -26.385 -13.898 H28 5IR 45 5IR H19 H19 H 0 1 N N N -18.518 -23.653 -12.964 -18.518 -23.653 -12.964 H19 5IR 46 5IR H29 H29 H 0 1 N N N -17.685 -23.846 -14.543 -17.685 -23.846 -14.543 H29 5IR 47 5IR H12 H12 H 0 1 N N N -22.060 -26.464 -13.250 -22.060 -26.463 -13.250 H12 5IR 48 5IR H13A H13A H 0 0 N N N -24.058 -27.514 -14.245 -24.058 -27.514 -14.245 H13A 5IR 49 5IR H14 H14 H 0 1 N N N -22.216 -23.343 -16.180 -22.216 -23.343 -16.180 H14 5IR 50 5IR H15 H15 H 0 1 N N N -24.227 -24.403 -17.182 -24.227 -24.403 -17.182 H15 5IR 51 5IR H127 H127 H 0 0 N N N -26.809 -28.577 -14.833 -26.809 -28.577 -14.833 H127 5IR 52 5IR H227 H227 H 0 0 N N N -25.923 -27.604 -13.611 -25.923 -27.604 -13.611 H227 5IR 53 5IR H128 H128 H 0 0 N N N -28.030 -26.424 -13.010 -28.030 -26.424 -13.010 H128 5IR 54 5IR H228 H228 H 0 0 N N N -28.209 -28.198 -12.798 -28.209 -28.198 -12.798 H228 5IR 55 5IR H261 H261 H 0 0 N N N -29.595 -28.308 -14.544 -29.595 -28.308 -14.544 H261 5IR 56 # # 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 5IR IR N4 SING N N 1 5IR IR N5 SING N N 2 5IR C1 O1 DOUB N N 3 5IR C1 N1 SING N N 4 5IR N1 HN1 SING N N 5 5IR S1 C3 SING N N 6 5IR C2 C3 SING N N 7 5IR C2 N1 SING N N 8 5IR C2 H2 SING N N 9 5IR N2 C4 SING N N 10 5IR N2 C1 SING N N 11 5IR N2 HN2 SING N N 12 5IR O2 C10 DOUB N N 13 5IR S2 C16 SING N N 14 5IR S2 N4 SING N N 15 5IR C3 H13 SING N N 16 5IR C3 H23 SING N N 17 5IR N3 HN3 SING N N 18 5IR O3 S2 DOUB N N 19 5IR C4 C2 SING N N 20 5IR C4 H4 SING N N 21 5IR N4 C27 SING N N 22 5IR O4 S2 DOUB N N 23 5IR C5 C4 SING N N 24 5IR C5 S1 SING N N 25 5IR C5 H5 SING N N 26 5IR N5 C28 SING N N 27 5IR N5 HN5 SING N N 28 5IR C6 C5 SING N N 29 5IR C6 H16 SING N N 30 5IR C6 H26 SING N N 31 5IR C7 C6 SING N N 32 5IR C7 H17 SING N N 33 5IR C7 H27 SING N N 34 5IR C8 C7 SING N N 35 5IR C8 H18 SING N N 36 5IR C8 H28 SING N N 37 5IR C9 C8 SING N N 38 5IR C9 H19 SING N N 39 5IR C9 H29 SING N N 40 5IR C10 N3 SING N N 41 5IR C10 C9 SING N N 42 5IR C11 C12 SING Y N 43 5IR C11 N3 SING N N 44 5IR C12 H12 SING N N 45 5IR C13 C12 DOUB Y N 46 5IR C13 H13A SING N N 47 5IR C14 C11 DOUB Y N 48 5IR C14 H14 SING N N 49 5IR C15 C16 DOUB Y N 50 5IR C15 C14 SING Y N 51 5IR C15 H15 SING N N 52 5IR C16 C13 SING Y N 53 5IR C27 C28 SING N N 54 5IR C27 H127 SING N N 55 5IR C27 H227 SING N N 56 5IR C28 H128 SING N N 57 5IR C28 H228 SING N N 58 5IR N5 H261 SING N N 59 # # 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 5IR SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCC(=O)Nc3ccc(cc3)S(=O)(=O)[N-]4[Ir+3]NCC4" 5IR InChI InChI 1.03 "InChI=1S/C18H26N5O4S2.Ir/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;/h5-8,14-15,17H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25);/q-1;+3/t14-,15-,17-;/m0./s1" 5IR InChIKey InChI 1.03 BXDCISRQDVZQNS-HAGMFFOZSA-N 5IR SMILES_CANONICAL CACTVS 3.370 "[Ir+3]|1|NCC[N-]|1[S](=O)(=O)c2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2" 5IR SMILES CACTVS 3.370 "[Ir+3]|1|NCC[N-]|1[S](=O)(=O)c2ccc(NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cc2" 5IR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)S(=O)(=O)[N-]4CC[NH2][Ir+3]4" 5IR SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)[N-]4CC[NH2][Ir+3]4" # _pdbx_chem_comp_identifier.comp_id 5IR _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 "[N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamidato]iridium(III)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5IR "Create component" 2014-01-28 PDBJ 5IR "Initial release" 2014-11-05 RCSB 5IR "Other modification" 2020-06-27 RCSB ##