data_T9T
# 
_chem_comp.id                                    T9T 
_chem_comp.name                                  triphenylstannanyl 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 Sn" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-12-14 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        350.022 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T9T 
_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        3KWY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
T9T C1  C1  C  0 1 Y N N -1.718 -17.291 30.199 -1.050 1.876  -0.004 C1  T9T 1  
T9T C2  C2  C  0 1 Y N N -2.014 -18.603 29.807 -2.432 1.895  -0.005 C2  T9T 2  
T9T C3  C3  C  0 1 Y N N -2.132 -16.242 29.380 -0.342 3.064  0.002  C3  T9T 3  
T9T C4  C4  C  0 1 Y N N -2.706 -18.842 28.606 -3.107 3.102  -0.001 C4  T9T 4  
T9T C5  C5  C  0 1 Y N N -2.833 -16.481 28.188 -1.017 4.271  0.006  C5  T9T 5  
T9T C6  C6  C  0 1 Y N N -3.122 -17.783 27.799 -2.399 4.289  0.005  C6  T9T 6  
T9T SN7 SN7 SN 0 0 N N N -0.692 -16.925 31.960 0.000  0.000  -0.001 SN7 T9T 7  
T9T C8  C8  C  0 1 Y N N -1.944 -16.865 33.608 2.150  -0.029 0.001  C8  T9T 8  
T9T C9  C9  C  0 1 Y N N -3.835 -17.750 34.854 4.207  -1.255 0.004  C9  T9T 9  
T9T C10 C10 C  0 1 Y N N -3.649 -16.795 35.853 4.914  -0.067 0.004  C10 T9T 10 
T9T C11 C11 C  0 1 Y N N -2.987 -17.785 33.738 2.825  -1.236 0.002  C11 T9T 11 
T9T C12 C12 C  0 1 Y N N -2.604 -15.887 35.737 4.239  1.140  -0.004 C12 T9T 12 
T9T C13 C13 C  0 1 Y N N -1.766 -15.925 34.619 2.857  1.158  -0.005 C13 T9T 13 
T9T C14 C14 C  0 1 Y N N 0.636  -18.476 32.328 -1.100 -1.847 -0.001 C14 T9T 14 
T9T C15 C15 C  0 1 Y N N 2.118  -20.239 31.537 -1.133 -4.241 0.001  C15 T9T 15 
T9T C16 C16 C  0 1 Y N N 1.234  -19.178 31.283 -0.425 -3.054 0.001  C16 T9T 16 
T9T C17 C17 C  0 1 Y N N 2.423  -20.592 32.858 -2.515 -4.222 -0.001 C17 T9T 17 
T9T C18 C18 C  0 1 Y N N 1.824  -19.878 33.908 -3.190 -3.016 0.003  C18 T9T 18 
T9T C19 C19 C  0 1 Y N N 0.934  -18.829 33.640 -2.482 -1.828 0.003  C19 T9T 19 
T9T H2  H2  H  0 1 N N N -1.710 -19.433 30.428 -2.984 0.967  -0.010 H2  T9T 20 
T9T H3  H3  H  0 1 N N N -1.909 -15.225 29.668 0.738  3.049  0.003  H3  T9T 21 
T9T H4  H4  H  0 1 N N N -2.918 -19.857 28.305 -4.187 3.116  -0.003 H4  T9T 22 
T9T H5  H5  H  0 1 N N N -3.148 -15.652 27.572 -0.464 5.198  0.011  H5  T9T 23 
T9T H6  H6  H  0 1 N N N -3.662 -17.973 26.883 -2.927 5.232  0.008  H6  T9T 24 
T9T H9  H9  H  0 1 N N N -4.638 -18.467 34.941 4.734  -2.197 0.009  H9  T9T 25 
T9T H10 H10 H  0 1 N N N -4.310 -16.762 36.707 5.994  -0.082 0.005  H10 T9T 26 
T9T H11 H11 H  0 1 N N N -3.142 -18.530 32.972 2.272  -2.164 0.003  H11 T9T 27 
T9T H12 H12 H  0 1 N N N -2.439 -15.152 36.511 4.792  2.068  -0.004 H12 T9T 28 
T9T H13 H13 H  0 1 N N N -0.962 -15.209 34.538 2.330  2.101  -0.011 H13 T9T 29 
T9T H15 H15 H  0 1 N N N 2.562  -20.782 30.716 -0.605 -5.184 0.001  H15 T9T 30 
T9T H16 H16 H  0 1 N N N 1.014  -18.902 30.262 0.655  -3.068 0.001  H16 T9T 31 
T9T H17 H17 H  0 1 N N N 3.108  -21.401 33.065 -3.068 -5.150 -0.001 H17 T9T 32 
T9T H18 H18 H  0 1 N N N 2.051  -20.139 34.931 -4.270 -3.001 0.002  H18 T9T 33 
T9T H19 H19 H  0 1 N N N 0.477  -18.291 34.457 -3.010 -0.886 0.007  H19 T9T 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 
T9T C1  C2  DOUB Y N 1  
T9T C1  C3  SING Y N 2  
T9T C1  SN7 SING N N 3  
T9T C2  C4  SING Y N 4  
T9T C3  C5  DOUB Y N 5  
T9T C4  C6  DOUB Y N 6  
T9T C5  C6  SING Y N 7  
T9T SN7 C8  SING N N 8  
T9T SN7 C14 SING N N 9  
T9T C8  C11 DOUB Y N 10 
T9T C8  C13 SING Y N 11 
T9T C9  C10 DOUB Y N 12 
T9T C9  C11 SING Y N 13 
T9T C10 C12 SING Y N 14 
T9T C12 C13 DOUB Y N 15 
T9T C14 C16 DOUB Y N 16 
T9T C14 C19 SING Y N 17 
T9T C15 C16 SING Y N 18 
T9T C15 C17 DOUB Y N 19 
T9T C17 C18 SING Y N 20 
T9T C18 C19 DOUB Y N 21 
T9T C2  H2  SING N N 22 
T9T C3  H3  SING N N 23 
T9T C4  H4  SING N N 24 
T9T C5  H5  SING N N 25 
T9T C6  H6  SING N N 26 
T9T C9  H9  SING N N 27 
T9T C10 H10 SING N N 28 
T9T C11 H11 SING N N 29 
T9T C12 H12 SING N N 30 
T9T C13 H13 SING N N 31 
T9T C15 H15 SING N N 32 
T9T C16 H16 SING N N 33 
T9T C17 H17 SING N N 34 
T9T C18 H18 SING N N 35 
T9T C19 H19 SING N N 36 
# 
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 
T9T SMILES_CANONICAL CACTVS               3.352 "c1ccc(cc1)[Sn](c2ccccc2)c3ccccc3"               
T9T SMILES           CACTVS               3.352 "c1ccc(cc1)[Sn](c2ccccc2)c3ccccc3"               
T9T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)[Sn](c2ccccc2)c3ccccc3"               
T9T SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)[Sn](c2ccccc2)c3ccccc3"               
T9T InChI            InChI                1.03  InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;; 
T9T InChIKey         InChI                1.03  NFHRNKANAAGQOH-UHFFFAOYSA-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 
T9T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 triphenyltin 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T9T "Create component"     2009-12-14 RCSB 
T9T "Modify aromatic_flag" 2011-06-04 RCSB 
T9T "Modify descriptor"    2011-06-04 RCSB 
# 
