data_TPR
# 
_chem_comp.id                                    TPR 
_chem_comp.name                                  TOSYL-D-PROLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-06-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        269.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TPR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1F4E 
_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 
TPR C1   C1   C 0 1 Y N N 18.918 73.875 79.708 0.797  0.375  3.587  C1   TPR 1  
TPR C2   C2   C 0 1 Y N N 17.597 74.189 79.345 -0.030 -0.651 4.000  C2   TPR 2  
TPR C3   C3   C 0 1 Y N N 16.582 73.256 79.593 -0.982 -1.161 3.137  C3   TPR 3  
TPR C4   C4   C 0 1 Y N N 16.859 72.016 80.187 -1.113 -0.636 1.865  C4   TPR 4  
TPR C5   C5   C 0 1 Y N N 18.175 71.712 80.519 -0.286 0.390  1.452  C5   TPR 5  
TPR C6   C6   C 0 1 Y N N 19.207 72.631 80.299 0.669  0.897  2.313  C6   TPR 6  
TPR C7   C7   C 0 1 N N N 17.220 75.518 78.703 0.109  -1.219 5.388  C7   TPR 7  
TPR S8   S8   S 0 1 N N N 18.631 70.179 81.299 -0.450 1.056  -0.170 S8   TPR 8  
TPR O9   O9   O 0 1 N N N 20.082 69.785 80.855 -1.747 0.679  -0.613 O9   TPR 9  
TPR O10  O10  O 0 1 N N N 17.570 69.060 81.205 0.037  2.388  -0.093 O10  TPR 10 
TPR N    N    N 0 1 N N N 18.724 70.480 83.066 0.611  0.244  -1.148 N    TPR 11 
TPR CD   CD   C 0 1 N N N 19.720 71.495 83.428 2.035  0.577  -1.333 CD   TPR 12 
TPR CG   CG   C 0 1 N N N 19.011 72.443 84.379 2.697  -0.747 -1.786 CG   TPR 13 
TPR CB   CB   C 0 1 N N N 17.695 71.745 84.769 1.591  -1.356 -2.687 CB   TPR 14 
TPR CA   CA   C 0 1 N N R 17.374 70.792 83.598 0.292  -0.931 -1.970 CA   TPR 15 
TPR C    C    C 0 1 N N N 16.555 69.535 83.947 -0.759 -0.570 -2.987 C    TPR 16 
TPR O    O    O 0 1 N N N 15.325 69.522 83.847 -0.881 0.575  -3.350 O    TPR 17 
TPR OXT  OXT  O 0 1 N N N 17.255 68.424 84.347 -1.561 -1.522 -3.491 OXT  TPR 18 
TPR HC1  HC1  H 0 1 N N N 19.726 74.603 79.529 1.544  0.771  4.259  HC1  TPR 19 
TPR HC3  HC3  H 0 1 N N N 15.543 73.502 79.314 -1.628 -1.964 3.459  HC3  TPR 20 
TPR HC4  HC4  H 0 1 N N N 16.053 71.290 80.390 -1.860 -1.032 1.192  HC4  TPR 21 
TPR HC6  HC6  H 0 1 N N N 20.240 72.376 80.589 1.315  1.700  1.990  HC6  TPR 22 
TPR HC71 1HC7 H 0 0 N N N 16.172 75.767 78.415 -0.535 -0.669 6.073  HC71 TPR 23 
TPR HC72 2HC7 H 0 0 N N N 17.588 76.331 79.370 -0.180 -2.270 5.382  HC72 TPR 24 
TPR HC73 3HC7 H 0 0 N N N 17.858 75.648 77.798 1.145  -1.130 5.715  HC73 TPR 25 
TPR HCD1 1HCD H 0 0 N N N 20.663 71.068 83.842 2.149  1.341  -2.102 HCD1 TPR 26 
TPR HCD2 2HCD H 0 0 N N N 20.179 72.004 82.549 2.470  0.917  -0.393 HCD2 TPR 27 
TPR HCG1 1HCG H 0 0 N N N 19.632 72.742 85.254 3.605  -0.555 -2.357 HCG1 TPR 28 
TPR HCG2 2HCG H 0 0 N N N 18.865 73.466 83.961 2.904  -1.392 -0.932 HCG2 TPR 29 
TPR HCB1 1HCB H 0 0 N N N 17.732 71.239 85.762 1.637  -0.935 -3.691 HCB1 TPR 30 
TPR HCB2 2HCB H 0 0 N N N 16.867 72.451 85.012 1.673  -2.442 -2.718 HCB2 TPR 31 
TPR HCA  HCA  H 0 1 N N N 16.686 71.271 82.862 -0.066 -1.744 -1.339 HCA  TPR 32 
TPR HXT  HXT  H 0 1 N N N 16.749 67.648 84.562 -2.236 -1.290 -4.143 HXT  TPR 33 
# 
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 
TPR C1  C2   DOUB Y N 1  
TPR C1  C6   SING Y N 2  
TPR C1  HC1  SING N N 3  
TPR C2  C3   SING Y N 4  
TPR C2  C7   SING N N 5  
TPR C3  C4   DOUB Y N 6  
TPR C3  HC3  SING N N 7  
TPR C4  C5   SING Y N 8  
TPR C4  HC4  SING N N 9  
TPR C5  C6   DOUB Y N 10 
TPR C5  S8   SING N N 11 
TPR C6  HC6  SING N N 12 
TPR C7  HC71 SING N N 13 
TPR C7  HC72 SING N N 14 
TPR C7  HC73 SING N N 15 
TPR S8  O9   DOUB N N 16 
TPR S8  O10  DOUB N N 17 
TPR S8  N    SING N N 18 
TPR N   CD   SING N N 19 
TPR N   CA   SING N N 20 
TPR CD  CG   SING N N 21 
TPR CD  HCD1 SING N N 22 
TPR CD  HCD2 SING N N 23 
TPR CG  CB   SING N N 24 
TPR CG  HCG1 SING N N 25 
TPR CG  HCG2 SING N N 26 
TPR CB  CA   SING N N 27 
TPR CB  HCB1 SING N N 28 
TPR CB  HCB2 SING N N 29 
TPR CA  C    SING N N 30 
TPR CA  HCA  SING N N 31 
TPR C   O    DOUB N N 32 
TPR C   OXT  SING N N 33 
TPR OXT HXT  SING N N 34 
# 
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 
TPR SMILES           ACDLabs              10.04 O=C(O)C2N(S(=O)(=O)c1ccc(cc1)C)CCC2                                                                                    
TPR InChI            InChI                1.02b InChI=1/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1/f/h14H 
TPR InChIKey         InChI                1.02b CGPHGPCHVUSFFA-JRSOHDAHDK                                                                                              
TPR SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(O)=O                                                                               
TPR SMILES           CACTVS               3.341 Cc1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(O)=O                                                                                 
TPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)O                                                                              
TPR SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O                                                                                      
# 
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 
TPR "SYSTEMATIC NAME" ACDLabs              10.04 1-[(4-methylphenyl)sulfonyl]-D-proline                            
TPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid" 
# 
