data_8TH # _chem_comp.id 8TH _chem_comp.name "chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 Cl Ir N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-11 _chem_comp.pdbx_modified_date 2015-06-19 _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 793.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8TH _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 5BRU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8TH O4 O1 O 0 1 N N N -0.728 -40.774 79.291 -0.728 -40.774 79.291 O4 8TH 1 8TH S2 S1 S 0 1 N N N -0.463 -39.458 79.720 -0.463 -39.458 79.720 S2 8TH 2 8TH O3 O2 O 0 1 N N N 0.606 -38.902 78.943 0.606 -38.902 78.943 O3 8TH 3 8TH C21 C1 C 0 1 N N N -1.063 -40.069 82.132 -1.063 -40.069 82.132 C21 8TH 4 8TH C13 C2 C 0 1 Y N N -1.927 -38.450 79.509 -1.927 -38.450 79.509 C13 8TH 5 8TH C18 C3 C 0 1 Y N N -3.021 -38.885 78.731 -3.021 -38.885 78.731 C18 8TH 6 8TH C17 C4 C 0 1 Y N N -4.142 -38.054 78.583 -4.142 -38.054 78.583 C17 8TH 7 8TH C16 C5 C 0 1 Y N N -4.191 -36.784 79.207 -4.191 -36.784 79.207 C16 8TH 8 8TH C15 C6 C 0 1 Y N N -3.111 -36.326 79.987 -3.111 -36.326 79.987 C15 8TH 9 8TH C14 C7 C 0 1 Y N N -1.989 -37.175 80.123 -1.989 -37.175 80.123 C14 8TH 10 8TH N3 N1 N 0 1 N N N -0.075 -39.461 81.196 -0.075 -39.461 81.196 N3 8TH 11 8TH IR IR1 IR 0 0 N N N 1.807 -39.404 81.743 1.807 -39.404 81.743 IR 8TH 12 8TH CL CL1 CL 0 0 N N N 2.363 -40.934 80.070 2.363 -40.934 80.070 CL 8TH 13 8TH C1 C8 C 0 1 N N N 1.438 -37.704 83.075 1.438 -37.704 83.075 C1 8TH 14 8TH C11 C9 C 0 1 N N N 0.109 -37.400 83.670 0.109 -37.400 83.670 C11 8TH 15 8TH C3 C10 C 0 1 N N N 1.820 -37.289 81.755 1.820 -37.289 81.755 C3 8TH 16 8TH C4 C11 C 0 1 N N N 1.176 -36.424 80.725 1.176 -36.424 80.725 C4 8TH 17 8TH C5 C12 C 0 1 N N N 3.145 -37.799 81.550 3.145 -37.799 81.550 C5 8TH 18 8TH C6 C13 C 0 1 N N N 3.998 -37.625 80.327 3.998 -37.625 80.327 C6 8TH 19 8TH C7 C14 C 0 1 N N N 3.531 -38.586 82.712 3.531 -38.586 82.712 C7 8TH 20 8TH C8 C15 C 0 1 N N N 4.838 -39.272 82.927 4.838 -39.272 82.927 C8 8TH 21 8TH C9 C16 C 0 1 N N N 2.421 -38.557 83.652 2.421 -38.557 83.652 C9 8TH 22 8TH C10 C17 C 0 1 N N N 2.533 -39.214 84.987 2.533 -39.214 84.987 C10 8TH 23 8TH N21 N2 N 0 1 Y N N 0.992 -40.970 82.767 0.992 -40.970 82.767 N21 8TH 24 8TH C22 C18 C 0 1 Y N N -0.366 -41.090 82.797 -0.366 -41.090 82.797 C22 8TH 25 8TH C24 C19 C 0 1 Y N N 1.787 -41.948 83.351 1.787 -41.948 83.351 C24 8TH 26 8TH C25 C20 C 0 1 Y N N 1.171 -42.979 84.058 1.171 -42.979 84.058 C25 8TH 27 8TH C26 C21 C 0 1 Y N N -0.223 -43.115 84.142 -0.223 -43.115 84.142 C26 8TH 28 8TH C23 C22 C 0 1 Y N N -0.984 -42.132 83.476 -0.984 -42.132 83.476 C23 8TH 29 8TH C27 C23 C 0 1 Y N N -0.824 -44.192 84.914 -0.824 -44.192 84.914 C27 8TH 30 8TH C30 C24 C 0 1 Y N N -2.224 -44.345 85.041 -2.224 -44.345 85.041 C30 8TH 31 8TH C31 C25 C 0 1 Y N N -2.819 -45.402 85.755 -2.819 -45.402 85.755 C31 8TH 32 8TH C32 C26 C 0 1 Y N N -2.000 -46.383 86.314 -2.000 -46.383 86.314 C32 8TH 33 8TH S1 S2 S 0 1 N N N -2.616 -47.792 87.126 -2.616 -47.792 87.126 S1 8TH 34 8TH N2 N3 N 0 1 N N N -2.064 -49.131 86.452 -2.064 -49.131 86.452 N2 8TH 35 8TH O2 O3 O 0 1 N N N -4.022 -47.695 87.048 -4.022 -47.695 87.048 O2 8TH 36 8TH O1 O4 O 0 1 N N N -2.169 -47.753 88.407 -2.169 -47.753 88.407 O1 8TH 37 8TH C29 C27 C 0 1 Y N N -0.597 -46.303 86.192 -0.597 -46.303 86.192 C29 8TH 38 8TH C28 C28 C 0 1 Y N N -0.027 -45.218 85.465 -0.027 -45.218 85.465 C28 8TH 39 8TH C40 C29 C 0 1 N N N 4.821 -40.587 82.305 4.821 -40.587 82.305 C40 8TH 40 8TH C41 C30 C 0 1 N N N 6.014 -41.325 82.742 6.014 -41.325 82.742 C41 8TH 41 8TH H1 H1 H 0 1 N N N -1.425 -39.319 82.850 -1.425 -39.319 82.851 H1 8TH 42 8TH H2 H2 H 0 1 N N N -1.916 -40.485 81.575 -1.916 -40.485 81.575 H2 8TH 43 8TH H3 H3 H 0 1 N N N -2.996 -39.853 78.252 -2.996 -39.853 78.252 H3 8TH 44 8TH H4 H4 H 0 1 N N N -4.978 -38.387 77.986 -4.978 -38.387 77.986 H4 8TH 45 8TH H5 H5 H 0 1 N N N -5.064 -36.161 79.084 -5.064 -36.161 79.084 H5 8TH 46 8TH H6 H6 H 0 1 N N N -3.139 -35.358 80.465 -3.139 -35.358 80.465 H6 8TH 47 8TH H7 H7 H 0 1 N N N -1.150 -36.840 80.715 -1.150 -36.840 80.715 H7 8TH 48 8TH H8 H8 H 0 1 N N N 0.185 -36.500 84.298 0.185 -36.500 84.298 H8 8TH 49 8TH H9 H9 H 0 1 N N N -0.621 -37.225 82.866 -0.621 -37.225 82.866 H9 8TH 50 8TH H10 H10 H 0 1 N N N -0.220 -38.250 84.286 -0.220 -38.250 84.286 H10 8TH 51 8TH H11 H11 H 0 1 N N N 1.339 -35.366 80.980 1.339 -35.366 80.980 H11 8TH 52 8TH H12 H12 H 0 1 N N N 1.618 -36.636 79.740 1.618 -36.636 79.740 H12 8TH 53 8TH H13 H13 H 0 1 N N N 0.096 -36.632 80.695 0.096 -36.632 80.695 H13 8TH 54 8TH H14 H14 H 0 1 N N N 4.620 -36.724 80.438 4.620 -36.724 80.438 H14 8TH 55 8TH H15 H15 H 0 1 N N N 4.646 -38.505 80.204 4.646 -38.505 80.204 H15 8TH 56 8TH H16 H16 H 0 1 N N N 3.353 -37.518 79.442 3.353 -37.518 79.442 H16 8TH 57 8TH H17 H17 H 0 1 N N N 5.643 -38.669 82.481 5.643 -38.669 82.481 H17 8TH 58 8TH H18 H18 H 0 1 N N N 5.018 -39.383 84.007 5.017 -39.382 84.007 H18 8TH 59 8TH H19 H19 H 0 1 N N N 2.875 -38.479 85.730 2.875 -38.479 85.730 H19 8TH 60 8TH H20 H20 H 0 1 N N N 1.550 -39.607 85.286 1.550 -39.607 85.286 H20 8TH 61 8TH H21 H21 H 0 1 N N N 3.256 -40.041 84.929 3.256 -40.041 84.929 H21 8TH 62 8TH H22 H22 H 0 1 N N N 2.862 -41.910 83.259 2.862 -41.910 83.259 H22 8TH 63 8TH H23 H23 H 0 1 N N N 1.793 -43.704 84.562 1.793 -43.704 84.562 H23 8TH 64 8TH H24 H24 H 0 1 N N N -2.062 -42.190 83.494 -2.062 -42.190 83.494 H24 8TH 65 8TH H25 H25 H 0 1 N N N -2.867 -43.617 84.568 -2.866 -43.617 84.568 H25 8TH 66 8TH H26 H26 H 0 1 N N N -3.892 -45.453 85.868 -3.892 -45.453 85.868 H26 8TH 67 8TH H27 H27 H 0 1 N N N -2.432 -49.925 86.936 -2.432 -49.925 86.936 H27 8TH 68 8TH H28 H28 H 0 1 N N N -2.349 -49.164 85.494 -2.349 -49.164 85.494 H28 8TH 69 8TH H29 H29 H 0 1 N N N 0.036 -47.053 86.643 0.036 -47.053 86.643 H29 8TH 70 8TH H30 H30 H 0 1 N N N 1.044 -45.180 85.332 1.044 -45.180 85.332 H30 8TH 71 8TH H31 H31 H 0 1 N N N 3.915 -41.131 82.612 3.915 -41.131 82.612 H31 8TH 72 8TH H32 H32 H 0 1 N N N 4.831 -40.480 81.210 4.831 -40.480 81.210 H32 8TH 73 8TH H33 H33 H 0 1 N N N 6.018 -42.324 82.280 6.018 -42.324 82.281 H33 8TH 74 8TH H34 H34 H 0 1 N N N 6.917 -40.776 82.436 6.917 -40.776 82.436 H34 8TH 75 8TH H35 H35 H 0 1 N N N 6.001 -41.427 83.837 6.001 -41.427 83.837 H35 8TH 76 # 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 8TH O4 S2 DOUB N N 1 8TH S2 O3 DOUB N N 2 8TH S2 C13 SING N N 3 8TH S2 N3 SING N N 4 8TH C21 N3 SING N N 5 8TH C21 C22 SING N N 6 8TH C13 C18 DOUB Y N 7 8TH C13 C14 SING Y N 8 8TH C18 C17 SING Y N 9 8TH C17 C16 DOUB Y N 10 8TH C16 C15 SING Y N 11 8TH C15 C14 DOUB Y N 12 8TH N3 IR SING N N 13 8TH IR CL SING N N 14 8TH IR C1 SING N N 15 8TH IR C3 SING N N 16 8TH IR C5 SING N N 17 8TH IR C7 SING N N 18 8TH IR C9 SING N N 19 8TH IR N21 SING N N 20 8TH C1 C11 SING N N 21 8TH C1 C3 SING N N 22 8TH C1 C9 SING N N 23 8TH C3 C4 SING N N 24 8TH C3 C5 SING N N 25 8TH C5 C6 SING N N 26 8TH C5 C7 SING N N 27 8TH C7 C8 SING N N 28 8TH C7 C9 SING N N 29 8TH C8 C40 SING N N 30 8TH C9 C10 SING N N 31 8TH N21 C22 DOUB Y N 32 8TH N21 C24 SING Y N 33 8TH C22 C23 SING Y N 34 8TH C24 C25 DOUB Y N 35 8TH C25 C26 SING Y N 36 8TH C26 C23 DOUB Y N 37 8TH C26 C27 SING N N 38 8TH C27 C30 DOUB Y N 39 8TH C27 C28 SING Y N 40 8TH C30 C31 SING Y N 41 8TH C31 C32 DOUB Y N 42 8TH C32 S1 SING N N 43 8TH C32 C29 SING Y N 44 8TH S1 N2 SING N N 45 8TH S1 O2 DOUB N N 46 8TH S1 O1 DOUB N N 47 8TH C29 C28 DOUB Y N 48 8TH C40 C41 SING N N 49 8TH C21 H1 SING N N 50 8TH C21 H2 SING N N 51 8TH C18 H3 SING N N 52 8TH C17 H4 SING N N 53 8TH C16 H5 SING N N 54 8TH C15 H6 SING N N 55 8TH C14 H7 SING N N 56 8TH C11 H8 SING N N 57 8TH C11 H9 SING N N 58 8TH C11 H10 SING N N 59 8TH C4 H11 SING N N 60 8TH C4 H12 SING N N 61 8TH C4 H13 SING N N 62 8TH C6 H14 SING N N 63 8TH C6 H15 SING N N 64 8TH C6 H16 SING N N 65 8TH C8 H17 SING N N 66 8TH C8 H18 SING N N 67 8TH C10 H19 SING N N 68 8TH C10 H20 SING N N 69 8TH C10 H21 SING N N 70 8TH C24 H22 SING N N 71 8TH C25 H23 SING N N 72 8TH C23 H24 SING N N 73 8TH C30 H25 SING N N 74 8TH C31 H26 SING N N 75 8TH N2 H27 SING N N 76 8TH N2 H28 SING N N 77 8TH C29 H29 SING N N 78 8TH C28 H30 SING N N 79 8TH C40 H31 SING N N 80 8TH C40 H32 SING N N 81 8TH C41 H33 SING N N 82 8TH C41 H34 SING N N 83 8TH C41 H35 SING N N 84 # 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 8TH SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1)N2Cc8n([Ir]23456(Cl)C7(C)C3(C)C4(C)C5(CCC)C67C)ccc(c8)c9ccc(S(N)(=O)=O)cc9" 8TH InChI InChI 1.03 "InChI=1S/C18H16N3O4S2.C12H19.ClH.Ir/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18;1-6-7-12-10(4)8(2)9(3)11(12)5;;/h1-12H,13H2,(H2,19,22,23);6-7H2,1-5H3;1H;/q-1;;;+2/p-1" 8TH InChIKey InChI 1.03 MQIPAPWTTHRPKT-UHFFFAOYSA-M 8TH SMILES_CANONICAL CACTVS 3.385 "CCCC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(CN([Ir]Cl)[S](=O)(=O)c4ccccc4)c3" 8TH SMILES CACTVS 3.385 "CCCC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(CN([Ir]Cl)[S](=O)(=O)c4ccccc4)c3" 8TH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCC12C3([Ir]1456(C3(C4(C52C)C)C)(N(CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)Cl)C" 8TH SMILES "OpenEye OEToolkits" 1.9.2 "CCCC12C3([Ir]1456(C3(C4(C52C)C)C)(N(CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)Cl)C" # 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 8TH "SYSTEMATIC NAME" ACDLabs 12.01 "chloro[(phenylsulfonyl){[4-(4-sulfamoylphenyl)pyridin-2-yl-kappaN]methyl}azanide-kappaN][(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-propylcyclopentadienyl]iridium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8TH "Create component" 2015-06-11 EBI 8TH "Initial release" 2015-06-24 RCSB #