data_HTI
# 
_chem_comp.id                                    HTI 
_chem_comp.name                                  "(4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-HOMOSERINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H14 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-04 
_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                        238.261 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     HTI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NWH 
_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 
HTI N    N    N 0 1 N N N 24.843 15.533 67.671 -2.648 2.299  -0.268 N    HTI 1  
HTI CA   CA   C 0 1 N N R 23.883 14.966 68.591 -1.899 1.088  -0.492 CA   HTI 2  
HTI CB   CB   C 0 1 N N N 24.063 13.477 68.803 -0.568 1.090  0.265  CB   HTI 3  
HTI S    S    S 0 1 N N N 25.656 13.093 69.542 -0.753 1.024  2.065  S    HTI 4  
HTI CAH  CAH  C 0 1 N N R 26.574 12.479 68.091 1.001  1.043  2.577  CAH  HTI 5  
HTI OAI  OAI  O 0 1 N N N 26.985 13.575 67.277 1.682  -0.118 2.098  OAI  HTI 6  
HTI CAJ  CAJ  C 0 1 N N N 27.791 11.665 68.538 1.813  2.276  2.141  CAJ  HTI 7  
HTI CAK  CAK  C 0 1 N N S 28.717 12.532 69.405 1.356  3.658  2.636  CAK  HTI 8  
HTI NAL  NAL  N 0 1 N N N 29.748 13.142 68.556 2.268  4.718  2.206  NAL  HTI 9  
HTI CAM  CAM  C 0 1 N N N 29.393 11.652 70.457 1.185  3.754  4.141  CAM  HTI 10 
HTI OAN  OAN  O 0 1 N N N 30.621 11.441 70.335 -0.082 3.452  4.530  OAN  HTI 11 
HTI OAO  OAO  O 0 1 N N N 28.658 11.213 71.367 2.055  4.085  4.936  OAO  HTI 12 
HTI C    C    C 0 1 N N N 23.456 15.716 69.851 -2.727 -0.153 -0.204 C    HTI 13 
HTI O    O    O 0 1 N N N 22.266 15.958 70.047 -3.856 -0.123 0.270  O    HTI 14 
HTI OXT  OXT  O 0 1 N Y N ?      ?      ?      -2.086 -1.307 -0.509 OXT  HTI 15 
HTI H    1HN  H 0 1 N N N 24.721 16.535 67.528 -2.364 3.142  -0.737 H    HTI 16 
HTI H2   2HN  H 0 1 N Y N 24.828 15.036 66.780 -3.303 2.333  0.495  H2   HTI 17 
HTI HA   HA   H 0 1 N N N 22.961 15.148 67.989 -1.693 1.072  -1.569 HA   HTI 18 
HTI HB2  1HB  H 0 1 N N N 23.225 13.048 69.400 -0.006 1.999  0.028  HB2  HTI 19 
HTI HB3  2HB  H 0 1 N N N 23.909 12.911 67.854 0.044  0.233  -0.036 HB3  HTI 20 
HTI HAH  HAH  H 0 1 N N N 25.904 11.816 67.494 1.011  0.972  3.669  HAH  HTI 21 
HTI HAI  HAI  H 0 1 N N N 27.463 13.255 66.521 1.104  -0.876 2.288  HAI  HTI 22 
HTI HAJ1 1HAJ H 0 0 N N N 27.495 10.723 69.056 1.916  2.277  1.048  HAJ1 HTI 23 
HTI HAJ2 2HAJ H 0 0 N N N 28.331 11.213 67.673 2.841  2.123  2.503  HAJ2 HTI 24 
HTI HAK  HAK  H 0 1 N N N 28.120 13.329 69.905 0.375  3.880  2.196  HAK  HTI 25 
HTI HAL1 1HAL H 0 0 N N N 30.362 13.717 69.131 2.150  5.625  2.602  HAL1 HTI 26 
HTI HAL2 2HAL H 0 0 N N N 29.347 13.664 67.776 2.828  4.553  1.400  HAL2 HTI 27 
HTI HAN  HAN  H 0 1 N N N 31.041 10.894 70.989 -0.253 3.517  5.494  HAN  HTI 28 
HTI HXT  HXT  H 0 1 N Y N -0.266 0.467  0.784  -2.633 -2.095 -0.305 HXT  HTI 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 
HTI N   CA   SING N N 1  
HTI N   H    SING N N 2  
HTI N   H2   SING N N 3  
HTI CA  CB   SING N N 4  
HTI CA  C    SING N N 5  
HTI CA  HA   SING N N 6  
HTI CB  S    SING N N 7  
HTI CB  HB2  SING N N 8  
HTI CB  HB3  SING N N 9  
HTI S   CAH  SING N N 10 
HTI CAH OAI  SING N N 11 
HTI CAH CAJ  SING N N 12 
HTI CAH HAH  SING N N 13 
HTI OAI HAI  SING N N 14 
HTI CAJ CAK  SING N N 15 
HTI CAJ HAJ1 SING N N 16 
HTI CAJ HAJ2 SING N N 17 
HTI CAK NAL  SING N N 18 
HTI CAK CAM  SING N N 19 
HTI CAK HAK  SING N N 20 
HTI NAL HAL1 SING N N 21 
HTI NAL HAL2 SING N N 22 
HTI CAM OAN  SING N N 23 
HTI CAM OAO  DOUB N N 24 
HTI OAN HAN  SING N N 25 
HTI C   O    DOUB N N 26 
HTI C   OXT  SING N N 27 
HTI 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 
HTI SMILES           ACDLabs              10.04 "O=C(O)C(N)CSC(O)CC(C(=O)O)N"                                                                                    
HTI SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CS[C@@H](O)C[C@H](N)C(O)=O)C(O)=O"                                                                      
HTI SMILES           CACTVS               3.341 "N[CH](CS[CH](O)C[CH](N)C(O)=O)C(O)=O"                                                                           
HTI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)[C@H](O)SC[C@@H](C(=O)O)N"                                                                    
HTI SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)C(O)SCC(C(=O)O)N"                                                                                  
HTI InChI            InChI                1.03  "InChI=1S/C7H14N2O5S/c8-3(6(11)12)1-5(10)15-2-4(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1" 
HTI InChIKey         InChI                1.03  ZGWOKDWPXPPFGS-VAYJURFESA-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 
HTI "SYSTEMATIC NAME" ACDLabs              10.04 "(4R)-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-L-homoserine"                             
HTI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4R)-2-amino-4-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-4-hydroxy-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 
HTI "Create component"  2003-03-04 RCSB 
HTI "Modify descriptor" 2011-06-04 RCSB 
# 
