data_TP2
# 
_chem_comp.id                                    TP2 
_chem_comp.name                                  N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N2 O3 S2" 
_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                        328.450 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TP2 
_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        1F4C 
_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 
TP2 S1   S1   S 0 1 N N N 17.160 21.560 29.825 2.060  0.160  5.924  S1   TP2 1  
TP2 C2   C2   C 0 1 N N N 16.437 20.003 30.520 1.393  -0.807 4.543  C2   TP2 2  
TP2 C3   C3   C 0 1 N N N 15.811 19.251 29.324 0.458  0.072  3.709  C3   TP2 3  
TP2 N4   N4   N 0 1 N N N 15.433 17.864 29.666 -0.080 -0.709 2.593  N4   TP2 4  
TP2 C5   C5   C 0 1 N N N 16.340 16.869 29.657 -0.932 -0.137 1.720  C5   TP2 5  
TP2 C6   C6   C 0 1 N N R 16.110 15.548 30.450 -1.487 -0.940 0.572  C6   TP2 6  
TP2 N7   N7   N 0 1 N N N 17.332 15.098 31.177 -1.645 -0.087 -0.619 N7   TP2 7  
TP2 S8   S8   S 0 1 N N N 17.544 15.766 32.765 -0.615 1.124  -1.082 S8   TP2 8  
TP2 C9   C9   C 0 1 Y N N 16.450 15.079 33.973 0.484  0.451  -2.281 C9   TP2 9  
TP2 C10  C10  C 0 1 Y N N 15.162 15.612 34.072 0.083  0.333  -3.599 C10  TP2 10 
TP2 C11  C11  C 0 1 Y N N 14.285 15.086 35.023 0.947  -0.193 -4.541 C11  TP2 11 
TP2 C12  C12  C 0 1 Y N N 14.685 14.029 35.850 2.212  -0.603 -4.165 C12  TP2 12 
TP2 C13  C13  C 0 1 Y N N 15.987 13.502 35.724 2.612  -0.491 -2.846 C13  TP2 13 
TP2 C14  C14  C 0 1 Y N N 16.875 14.033 34.782 1.750  0.040  -1.905 C14  TP2 14 
TP2 C15  C15  C 0 1 N N N 13.721 13.440 36.888 3.154  -1.178 -5.191 C15  TP2 15 
TP2 O16  O16  O 0 1 N N N 19.042 15.497 33.240 0.183  1.408  0.058  O16  TP2 16 
TP2 O17  O17  O 0 1 N N N 17.288 17.328 32.678 -1.417 2.067  -1.780 O17  TP2 17 
TP2 C18  C18  C 0 1 N N N 17.541 13.634 31.030 -2.864 -0.494 -1.332 C18  TP2 18 
TP2 C19  C19  C 0 1 N N N 16.223 13.149 30.425 -3.509 -1.638 -0.521 C19  TP2 19 
TP2 C20  C20  C 0 1 N N N 15.745 14.338 29.578 -2.922 -1.430 0.899  C20  TP2 20 
TP2 O21  O21  O 0 1 N N N 17.409 16.924 29.020 -1.253 1.024  1.858  O21  TP2 21 
TP2 HS1  HS1  H 0 1 N N N 17.544 22.022 30.560 2.832  -0.772 6.511  HS1  TP2 22 
TP2 HC21 1HC2 H 0 0 N N N 17.170 19.390 31.095 0.838  -1.660 4.931  HC21 TP2 23 
TP2 HC22 2HC2 H 0 0 N N N 15.722 20.180 31.357 2.213  -1.161 3.917  HC22 TP2 24 
TP2 HC31 1HC3 H 0 0 N N N 14.943 19.812 28.905 1.013  0.925  3.320  HC31 TP2 25 
TP2 HC32 2HC3 H 0 0 N N N 16.484 19.276 28.436 -0.360 0.425  4.334  HC32 TP2 26 
TP2 HN41 1HN4 H 0 0 N N N 14.489 17.576 29.923 0.176  -1.638 2.483  HN41 TP2 27 
TP2 HC61 1HC6 H 0 0 N N N 15.270 15.826 31.128 -0.837 -1.788 0.354  HC61 TP2 28 
TP2 H101 1H10 H 0 0 N N N 14.842 16.434 33.410 -0.905 0.654  -3.893 H101 TP2 29 
TP2 H111 1H11 H 0 0 N N N 13.270 15.507 35.121 0.633  -0.285 -5.570 H111 TP2 30 
TP2 H131 1H13 H 0 0 N N N 16.313 12.667 36.367 3.601  -0.811 -2.552 H131 TP2 31 
TP2 H141 1H14 H 0 0 N N N 17.897 13.632 34.678 2.064  0.132  -0.876 H141 TP2 32 
TP2 H151 1H15 H 0 0 N N N 14.039 12.598 37.546 3.744  -0.375 -5.633 H151 TP2 33 
TP2 H152 2H15 H 0 0 N N N 13.356 14.270 37.536 3.820  -1.896 -4.712 H152 TP2 34 
TP2 H153 3H15 H 0 0 N N N 12.785 13.136 36.362 2.580  -1.679 -5.971 H153 TP2 35 
TP2 H181 1H18 H 0 0 N N N 18.449 13.352 30.448 -3.554 0.347  -1.398 H181 TP2 36 
TP2 H182 2H18 H 0 0 N N N 17.839 13.112 31.969 -2.609 -0.846 -2.331 H182 TP2 37 
TP2 H191 1H19 H 0 0 N N N 16.301 12.188 29.864 -4.594 -1.537 -0.508 H191 TP2 38 
TP2 H192 2H19 H 0 0 N N N 15.478 12.790 31.173 -3.215 -2.608 -0.922 H192 TP2 39 
TP2 H201 1H20 H 0 0 N N N 14.674 14.290 29.270 -3.482 -0.672 1.446  H201 TP2 40 
TP2 H202 2H20 H 0 0 N N N 16.157 14.368 28.542 -2.896 -2.369 1.452  H202 TP2 41 
# 
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 
TP2 S1  C2   SING N N 1  
TP2 S1  HS1  SING N N 2  
TP2 C2  C3   SING N N 3  
TP2 C2  HC21 SING N N 4  
TP2 C2  HC22 SING N N 5  
TP2 C3  N4   SING N N 6  
TP2 C3  HC31 SING N N 7  
TP2 C3  HC32 SING N N 8  
TP2 N4  C5   SING N N 9  
TP2 N4  HN41 SING N N 10 
TP2 C5  C6   SING N N 11 
TP2 C5  O21  DOUB N N 12 
TP2 C6  N7   SING N N 13 
TP2 C6  C20  SING N N 14 
TP2 C6  HC61 SING N N 15 
TP2 N7  S8   SING N N 16 
TP2 N7  C18  SING N N 17 
TP2 S8  C9   SING N N 18 
TP2 S8  O16  DOUB N N 19 
TP2 S8  O17  DOUB N N 20 
TP2 C9  C10  DOUB Y N 21 
TP2 C9  C14  SING Y N 22 
TP2 C10 C11  SING Y N 23 
TP2 C10 H101 SING N N 24 
TP2 C11 C12  DOUB Y N 25 
TP2 C11 H111 SING N N 26 
TP2 C12 C13  SING Y N 27 
TP2 C12 C15  SING N N 28 
TP2 C13 C14  DOUB Y N 29 
TP2 C13 H131 SING N N 30 
TP2 C14 H141 SING N N 31 
TP2 C15 H151 SING N N 32 
TP2 C15 H152 SING N N 33 
TP2 C15 H153 SING N N 34 
TP2 C18 C19  SING N N 35 
TP2 C18 H181 SING N N 36 
TP2 C18 H182 SING N N 37 
TP2 C19 C20  SING N N 38 
TP2 C19 H191 SING N N 39 
TP2 C19 H192 SING N N 40 
TP2 C20 H201 SING N N 41 
TP2 C20 H202 SING N N 42 
# 
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 
TP2 SMILES           ACDLabs              10.04 O=C(NCCS)C2N(S(=O)(=O)c1ccc(cc1)C)CCC2                                                                                                   
TP2 InChI            InChI                1.02b InChI=1/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1/f/h15H 
TP2 InChIKey         InChI                1.02b NWUYDTGYTUQMDG-XGNRSVHBDB                                                                                                                
TP2 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(=O)NCCS                                                                                              
TP2 SMILES           CACTVS               3.341 Cc1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(=O)NCCS                                                                                                
TP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)NCCS                                                                                             
TP2 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)NCCS                                                                                                     
# 
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 
TP2 "SYSTEMATIC NAME" ACDLabs              10.04 1-[(4-methylphenyl)sulfonyl]-N-(2-sulfanylethyl)-D-prolinamide                  
TP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,2R)-1-(4-methylphenyl)sulfonyl-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide 
# 
