data_9TH
# 
_chem_comp.id                                    9TH 
_chem_comp.name                                  "pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H31 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                     2013-02-27 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        765.363 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9TH 
_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        3ZP9 
_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 
9TH CL   CL   CL -1 0 N N N 20.926 7.264  9.807  20.926 7.264  9.807  CL   9TH 1  
9TH C21  C21  C  0  1 N N N 16.880 7.595  11.850 16.880 7.595  11.850 C21  9TH 2  
9TH C22  C22  C  0  1 Y N N 17.706 6.627  12.626 17.706 6.627  12.626 C22  9TH 3  
9TH C23  C23  C  0  1 Y N N 17.122 5.559  13.300 17.122 5.559  13.300 C23  9TH 4  
9TH N21  N21  N  0  1 Y N N 19.092 6.744  12.714 19.092 6.744  12.714 N21  9TH 5  
9TH C24  C24  C  0  1 Y N N 19.898 5.848  13.399 19.898 5.848  13.399 C24  9TH 6  
9TH C25  C25  C  0  1 Y N N 19.330 4.800  14.091 19.330 4.800  14.091 C25  9TH 7  
9TH C26  C26  C  0  1 Y N N 17.936 4.674  14.036 17.936 4.674  14.036 C26  9TH 8  
9TH C27  C27  C  0  1 Y N N 17.263 3.570  14.709 17.263 3.570  14.709 C27  9TH 9  
9TH C28  C28  C  0  1 Y N N 18.009 2.546  15.304 18.009 2.546  15.304 C28  9TH 10 
9TH C29  C29  C  0  1 Y N N 17.415 1.444  15.967 17.415 1.444  15.967 C29  9TH 11 
9TH C30  C30  C  0  1 Y N N 15.884 3.497  14.827 15.884 3.497  14.827 C30  9TH 12 
9TH C31  C31  C  0  1 Y N N 15.298 2.382  15.502 15.298 2.382  15.502 C31  9TH 13 
9TH C32  C32  C  0  1 Y N N 16.040 1.325  16.094 16.040 1.325  16.094 C32  9TH 14 
9TH S1   S1   S  0  1 N N N 15.430 0.023  16.931 15.430 0.023  16.931 S1   9TH 15 
9TH O1   O1   O  0  1 N N N 15.969 0.121  18.268 15.969 0.121  18.268 O1   9TH 16 
9TH O2   O2   O  0  1 N N N 13.989 0.190  16.867 13.989 0.190  16.867 O2   9TH 17 
9TH N2   N2   N  0  1 N N N 15.888 -1.341 16.268 15.888 -1.341 16.268 N2   9TH 18 
9TH N3   N3   N  -1 1 N N N 17.889 8.419  11.159 17.889 8.419  11.159 N3   9TH 19 
9TH S2   S2   S  0  1 N N N 17.809 8.242  9.626  17.809 8.242  9.626  S2   9TH 20 
9TH O3   O3   O  0  1 N N N 18.756 9.207  9.110  18.756 9.207  9.110  O3   9TH 21 
9TH O4   O4   O  0  1 N N N 18.274 6.908  9.327  18.274 6.908  9.327  O4   9TH 22 
9TH C13  C13  C  0  1 Y N N 16.266 8.408  9.123  16.266 8.408  9.123  C13  9TH 23 
9TH C14  C14  C  0  1 Y N N 15.658 9.678  9.119  15.658 9.678  9.119  C14  9TH 24 
9TH C15  C15  C  0  1 Y N N 14.325 9.804  8.690  14.325 9.804  8.690  C15  9TH 25 
9TH C16  C16  C  0  1 Y N N 13.599 8.677  8.274  13.599 8.677  8.274  C16  9TH 26 
9TH C17  C17  C  0  1 Y N N 14.211 7.415  8.274  14.211 7.415  8.274  C17  9TH 27 
9TH C18  C18  C  0  1 Y N N 15.541 7.283  8.701  15.541 7.283  8.701  C18  9TH 28 
9TH C1   C1   C  -1 1 N N N 19.277 9.848  13.115 19.277 9.848  13.115 C1   9TH 29 
9TH C11  C11  C  0  1 N N N 17.897 9.903  13.524 17.897 9.903  13.524 C11  9TH 30 
9TH C3   C3   C  0  1 N N N 19.762 10.613 12.004 19.762 10.613 12.004 C3   9TH 31 
9TH C4   C4   C  0  1 N N N 18.958 11.550 11.131 18.958 11.550 11.131 C4   9TH 32 
9TH C5   C5   C  0  1 N N N 21.165 10.308 11.916 21.165 10.308 11.916 C5   9TH 33 
9TH C6   C6   C  0  1 N N N 22.079 10.897 10.888 22.079 10.897 10.888 C6   9TH 34 
9TH C7   C7   C  0  1 N N N 21.529 9.360  12.970 21.529 9.360  12.970 C7   9TH 35 
9TH C8   C8   C  0  1 N N N 22.887 8.799  13.207 22.887 8.799  13.207 C8   9TH 36 
9TH C9   C9   C  0  1 N N N 20.323 9.051  13.757 20.323 9.051  13.757 C9   9TH 37 
9TH C10  C10  C  0  1 N N N 20.188 8.139  14.936 20.188 8.139  14.936 C10  9TH 38 
9TH IR   IR   IR 3  0 N N N 20.046 8.428  11.734 20.046 8.428  11.734 IR   9TH 39 
9TH H211 H211 H  0  0 N N N 16.235 7.073  11.128 16.235 7.073  11.128 H211 9TH 40 
9TH H212 H212 H  0  0 N N N 16.260 8.209  12.519 16.260 8.210  12.519 H212 9TH 41 
9TH H23  H23  H  0  1 N N N 16.053 5.409  13.260 16.053 5.409  13.260 H23  9TH 42 
9TH H24  H24  H  0  1 N N N 20.971 5.971  13.390 20.971 5.971  13.391 H24  9TH 43 
9TH H25  H25  H  0  1 N N N 19.935 4.104  14.653 19.935 4.104  14.653 H25  9TH 44 
9TH H28  H28  H  0  1 N N N 19.087 2.598  15.255 19.087 2.598  15.255 H28  9TH 45 
9TH H30  H30  H  0  1 N N N 15.259 4.274  14.413 15.259 4.274  14.413 H30  9TH 46 
9TH H29  H29  H  0  1 N N N 18.050 0.677  16.384 18.050 0.677  16.384 H29  9TH 47 
9TH H31  H31  H  0  1 N N N 14.221 2.340  15.566 14.221 2.340  15.566 H31  9TH 48 
9TH H21N H21N H  0  0 N N N 15.510 -2.108 16.787 15.510 -2.108 16.787 H21N 9TH 49 
9TH H14  H14  H  0  1 N N N 16.211 10.548 9.443  16.211 10.548 9.443  H14  9TH 50 
9TH H18  H18  H  0  1 N N N 16.010 6.310  8.705  16.010 6.310  8.705  H18  9TH 51 
9TH H15  H15  H  0  1 N N N 13.855 10.777 8.680  13.856 10.777 8.681  H15  9TH 52 
9TH H16  H16  H  0  1 N N N 12.572 8.781  7.955  12.573 8.781  7.955  H16  9TH 53 
9TH H17  H17  H  0  1 N N N 13.659 6.546  7.946  13.660 6.546  7.946  H17  9TH 54 
9TH H11C H11C H  0  0 N N N 17.744 9.243  14.391 17.744 9.243  14.391 H11C 9TH 55 
9TH H12C H12C H  0  0 N N N 17.637 10.936 13.799 17.637 10.936 13.800 H12C 9TH 56 
9TH H13C H13C H  0  0 N N N 17.255 9.572  12.694 17.255 9.573  12.694 H13C 9TH 57 
9TH H41C H41C H  0  0 N N N 19.612 11.988 10.363 19.612 11.988 10.363 H41C 9TH 58 
9TH H42C H42C H  0  0 N N N 18.145 10.991 10.644 18.145 10.991 10.644 H42C 9TH 59 
9TH H43C H43C H  0  0 N N N 18.531 12.353 11.751 18.531 12.352 11.750 H43C 9TH 60 
9TH H61C H61C H  0  0 N N N 23.097 10.506 11.034 23.097 10.505 11.034 H61C 9TH 61 
9TH H62C H62C H  0  0 N N N 21.723 10.627 9.883  21.723 10.627 9.883  H62C 9TH 62 
9TH H63C H63C H  0  0 N N N 22.089 11.992 10.991 22.089 11.992 10.991 H63C 9TH 63 
9TH H81C H81C H  0  0 N N N 22.856 8.114  14.067 22.856 8.114  14.068 H81C 9TH 64 
9TH H82C H82C H  0  0 N N N 23.218 8.250  12.313 23.218 8.250  12.313 H82C 9TH 65 
9TH H83C H83C H  0  0 N N N 23.591 9.618  13.415 23.591 9.618  13.415 H83C 9TH 66 
9TH H101 H101 H  0  0 N N N 21.166 7.691  15.167 21.166 7.691  15.167 H101 9TH 67 
9TH H102 H102 H  0  0 N N N 19.833 8.713  15.805 19.833 8.713  15.805 H102 9TH 68 
9TH H103 H103 H  0  0 N N N 19.466 7.343  14.703 19.466 7.343  14.703 H103 9TH 69 
9TH H22N H22N H  0  0 N N N 15.557 -1.381 15.325 15.557 -1.381 15.325 H22N 9TH 70 
# 
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 
9TH CL  IR   SING N N 1  
9TH C21 C22  SING N N 2  
9TH C21 N3   SING N N 3  
9TH C22 C23  SING Y N 4  
9TH C22 N21  DOUB Y N 5  
9TH C23 C26  DOUB Y N 6  
9TH N21 C24  SING Y N 7  
9TH N21 IR   SING N N 8  
9TH C24 C25  DOUB Y N 9  
9TH C25 C26  SING Y N 10 
9TH C26 C27  SING N N 11 
9TH C27 C28  SING Y N 12 
9TH C27 C30  DOUB Y N 13 
9TH C28 C29  DOUB Y N 14 
9TH C29 C32  SING Y N 15 
9TH C30 C31  SING Y N 16 
9TH C31 C32  DOUB Y N 17 
9TH C32 S1   SING N N 18 
9TH S1  O1   DOUB N N 19 
9TH S1  O2   DOUB N N 20 
9TH S1  N2   SING N N 21 
9TH N3  S2   SING N N 22 
9TH N3  IR   SING N N 23 
9TH S2  O3   DOUB N N 24 
9TH S2  O4   DOUB N N 25 
9TH S2  C13  SING N N 26 
9TH C13 C14  SING Y N 27 
9TH C13 C18  DOUB Y N 28 
9TH C14 C15  DOUB Y N 29 
9TH C15 C16  SING Y N 30 
9TH C16 C17  DOUB Y N 31 
9TH C17 C18  SING Y N 32 
9TH C1  C11  SING N N 33 
9TH C1  C3   SING N N 34 
9TH C1  C9   SING N N 35 
9TH C1  IR   SING N N 36 
9TH C3  C4   SING N N 37 
9TH C3  C5   DOUB N N 38 
9TH C3  IR   SING N N 39 
9TH C5  C6   SING N N 40 
9TH C5  C7   SING N N 41 
9TH C5  IR   SING N N 42 
9TH C7  C8   SING N N 43 
9TH C7  C9   DOUB N N 44 
9TH C7  IR   SING N N 45 
9TH C9  C10  SING N N 46 
9TH C9  IR   SING N N 47 
9TH C21 H211 SING N N 48 
9TH C21 H212 SING N N 49 
9TH C23 H23  SING N N 50 
9TH C24 H24  SING N N 51 
9TH C25 H25  SING N N 52 
9TH C28 H28  SING N N 53 
9TH C30 H30  SING N N 54 
9TH C29 H29  SING N N 55 
9TH C31 H31  SING N N 56 
9TH N2  H21N SING N N 57 
9TH N2  H22N SING N N 58 
9TH C14 H14  SING N N 59 
9TH C18 H18  SING N N 60 
9TH C15 H15  SING N N 61 
9TH C16 H16  SING N N 62 
9TH C17 H17  SING N N 63 
9TH C11 H11C SING N N 64 
9TH C11 H12C SING N N 65 
9TH C11 H13C SING N N 66 
9TH C4  H41C SING N N 67 
9TH C4  H42C SING N N 68 
9TH C4  H43C SING N N 69 
9TH C6  H61C SING N N 70 
9TH C6  H62C SING N N 71 
9TH C6  H63C SING N N 72 
9TH C8  H81C SING N N 73 
9TH C8  H82C SING N N 74 
9TH C8  H83C SING N N 75 
9TH C10 H101 SING N N 76 
9TH C10 H102 SING N N 77 
9TH C10 H103 SING N N 78 
# 
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 
9TH SMILES           ACDLabs              12.01 "O=S(=O)(N)c1ccc(cc1)c2cc3n(cc2)[Ir+3]9876([Cl-])([N-](C3)S(=O)(=O)c4ccccc4)c5(c9(c8(c7(C)[C-]56C)C)C)C"                                                                                           
9TH InChI            InChI                1.03  "InChI=1S/C18H16N3O4S2.C10H15.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(2)9(4)10(5)8(6)3;;/h1-12H,13H2,(H2,19,22,23);1-5H3;1H;/q2*-1;;+3/p-1" 
9TH InChIKey         InChI                1.03  XWFVBMXQNDOMCI-UHFFFAOYSA-M                                                                                                                                                                        
9TH SMILES_CANONICAL CACTVS               3.385 "[Cl-].[Ir+3].C[C-]1C(=C(C)C(=C1C)C)C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(C[N-][S](=O)(=O)c4ccccc4)c3"                                                                                                    
9TH SMILES           CACTVS               3.385 "[Cl-].[Ir+3].C[C-]1C(=C(C)C(=C1C)C)C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(C[N-][S](=O)(=O)c4ccccc4)c3"                                                                                                    
9TH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C-]12C3(=C4([Ir+3]1356(C2(=C54C)C)([N-](CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)[Cl-])C)C"                                                                                      
9TH SMILES           "OpenEye OEToolkits" 1.9.2 "C[C-]12C3(=C4([Ir+3]1356(C2(=C54C)C)([N-](CC7=[N]6C=CC(=C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc9)[Cl-])C)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 
9TH "SYSTEMATIC NAME" ACDLabs 12.01 "chloro[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienylato][4-(2-{[(phenylsulfonyl)amino-kappaN]methyl}pyridin-4-yl-kappaN)benzenesulfonamidato]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 
9TH "Create component"  2013-02-27 EBI  
9TH "Modify charge"     2013-09-03 EBI  
9TH "Initial release"   2013-10-30 RCSB 
9TH "Modify descriptor" 2014-09-05 RCSB 
# 
