data_0TH
# 
_chem_comp.id                                    0TH 
_chem_comp.name                                  "N-(propylsulfonyl)-D-threonine" 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H15 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-23 
_chem_comp.pdbx_modified_date                    2012-01-13 
_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                        225.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0TH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1WQV 
_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 
0TH C15  C15 C 0 1 N N N 35.721 6.858 10.252 -2.129 -0.842 -0.673 C15  0TH 1  
0TH O1   O1  O 0 1 N N N 34.860 7.178 11.071 -2.116 -1.823 0.032  O1   0TH 2  
0TH C1   C1  C 0 1 N N S 38.064 6.997 11.243 -1.988 1.570  -0.117 C1   0TH 3  
0TH O2   O2  O 0 1 N N N 39.172 6.245 11.756 -2.888 1.338  0.968  O2   0TH 4  
0TH N4   N4  N 0 1 N N N 36.630 5.055 11.695 -0.361 -0.023 0.774  N4   0TH 5  
0TH C5   C5  C 0 1 N N R 36.970 6.048 10.670 -1.184 0.299  -0.394 C5   0TH 6  
0TH C3   C3  C 0 1 N N N 38.440 8.266 10.407 -1.032 2.708  0.249  C3   0TH 7  
0TH S1   S1  S 0 1 N N N 36.349 3.415 11.204 1.146  -0.679 0.570  S1   0TH 8  
0TH O4   O4  O 0 1 N N N 36.225 2.699 12.413 1.622  -0.883 1.893  O4   0TH 9  
0TH O3   O3  O 0 1 N N N 37.444 3.110 10.335 0.935  -1.775 -0.310 O3   0TH 10 
0TH C9   C9  C 0 1 N N N 34.837 3.342 10.328 2.099  0.625  -0.256 C9   0TH 11 
0TH C8   C8  C 0 1 N N N 33.703 3.312 11.307 3.490  0.095  -0.609 C8   0TH 12 
0TH C7   C7  C 0 1 N N N 32.388 3.195 10.560 4.294  1.195  -1.304 C7   0TH 13 
0TH H1   H1  H 0 1 N N N 37.580 7.501 12.092 -2.554 1.844  -1.007 H1   0TH 14 
0TH HO2  HO2 H 0 1 N N N 39.827 6.841 12.100 -2.452 1.090  1.795  HO2  0TH 15 
0TH HN4  HN4 H 0 1 N N N 37.398 5.033 12.335 -0.698 0.147  1.667  HN4  0TH 16 
0TH H5   H5  H 0 1 N N N 37.349 5.535 9.774  -0.541 0.457  -1.260 H5   0TH 17 
0TH H31A H31 H 0 0 N N N 37.522 8.765 10.064 -0.408 2.403  1.089  H31A 0TH 18 
0TH H32  H32 H 0 1 N N N 39.021 8.958 11.033 -0.400 2.941  -0.608 H32  0TH 19 
0TH H33  H33 H 0 1 N N N 39.041 7.966 9.536  -1.608 3.591  0.526  H33  0TH 20 
0TH H91  H91 H 0 1 N N N 34.742 4.227 9.681  1.585  0.930  -1.167 H91  0TH 21 
0TH H92  H92 H 0 1 N N N 34.813 2.433 9.708  2.195  1.482  0.411  H92  0TH 22 
0TH H81  H81 H 0 1 N N N 33.821 2.448 11.977 4.005  -0.210 0.303  H81  0TH 23 
0TH H82  H82 H 0 1 N N N 33.706 4.239 11.899 3.394  -0.762 -1.275 H82  0TH 24 
0TH H71  H71 H 0 1 N N N 31.557 3.173 11.281 4.391  2.052  -0.638 H71  0TH 25 
0TH H72  H72 H 0 1 N N N 32.269 4.059 9.890  5.285  0.817  -1.556 H72  0TH 26 
0TH H73  H73 H 0 1 N N N 32.384 2.268 9.968  3.780  1.500  -2.216 H73  0TH 27 
0TH OXT  OXT O 0 1 N Y N ?      ?     ?      -2.981 -0.770 -1.707 OXT  0TH 28 
0TH HXT  HXT H 0 1 N Y N ?      ?     ?      -3.565 -1.528 -1.849 HXT  0TH 29 
# 
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 
0TH C15 O1   DOUB N N 1  
0TH C15 C5   SING N N 2  
0TH C1  O2   SING N N 3  
0TH C1  C5   SING N N 4  
0TH C1  C3   SING N N 5  
0TH C1  H1   SING N N 6  
0TH O2  HO2  SING N N 7  
0TH N4  C5   SING N N 8  
0TH N4  S1   SING N N 9  
0TH N4  HN4  SING N N 10 
0TH C5  H5   SING N N 11 
0TH C3  H31A SING N N 12 
0TH C3  H32  SING N N 13 
0TH C3  H33  SING N N 14 
0TH S1  O4   DOUB N N 15 
0TH S1  O3   DOUB N N 16 
0TH S1  C9   SING N N 17 
0TH C9  C8   SING N N 18 
0TH C9  H91  SING N N 19 
0TH C9  H92  SING N N 20 
0TH C8  C7   SING N N 21 
0TH C8  H81  SING N N 22 
0TH C8  H82  SING N N 23 
0TH C7  H71  SING N N 24 
0TH C7  H72  SING N N 25 
0TH C7  H73  SING N N 26 
0TH C15 OXT  SING N N 27 
0TH OXT HXT  SING N N 28 
# 
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 
0TH SMILES           ACDLabs              12.01 "O=S(=O)(NC(C(=O)O)C(O)C)CCC"                                                                       
0TH SMILES_CANONICAL CACTVS               3.370 "CCC[S](=O)(=O)N[C@H]([C@H](C)O)C(O)=O"                                                             
0TH SMILES           CACTVS               3.370 "CCC[S](=O)(=O)N[CH]([CH](C)O)C(O)=O"                                                               
0TH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)O"                                                               
0TH SMILES           "OpenEye OEToolkits" 1.7.0 "CCCS(=O)(=O)NC(C(C)O)C(=O)O"                                                                       
0TH InChI            InChI                1.03  "InChI=1S/C7H15NO5S/c1-3-4-14(12,13)8-6(5(2)9)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m0/s1" 
0TH InChIKey         InChI                1.03  ZTJRRQPXOMIKLP-NTSWFWBYSA-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 
0TH "SYSTEMATIC NAME" ACDLabs              12.01 "N-(propylsulfonyl)-D-threonine"                         
0TH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3S)-3-hydroxy-2-(propylsulfonylamino)butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0TH "Create component"  2011-03-23 RCSB 
0TH "Modify descriptor" 2011-06-04 RCSB 
# 
