data_KOR
# 
_chem_comp.id                                    KOR 
_chem_comp.name                                  L-HOMOCYSTEINE-S-N-S-L-CYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H15 N3 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               MET 
_chem_comp.pdbx_synonyms                         N-THIOSULFOXIMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-17 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        285.341 
_chem_comp.one_letter_code                       M 
_chem_comp.three_letter_code                     KOR 
_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        ? 
_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 
KOR OAO  OAO  O 0 1 N N N 9.241  5.589  10.032 0.385  -3.451 -3.483 OAO  KOR 1  
KOR CAN  CAN  C 0 1 N N N 8.277  5.085  10.615 1.382  -2.892 -2.757 CAN  KOR 2  
KOR OAQ  OAQ  O 0 1 N N N 7.647  5.585  11.540 2.019  -1.923 -3.157 OAQ  KOR 3  
KOR CAJ  CAJ  C 0 1 N N S 7.833  3.714  10.104 1.600  -3.525 -1.391 CAJ  KOR 4  
KOR NAK  NAK  N 0 1 N N N 7.147  2.988  11.212 2.711  -2.939 -0.686 NAK  KOR 5  
KOR CAI  CAI  C 0 1 N N N 6.861  3.896  8.927  0.322  -3.517 -0.540 CAI  KOR 6  
KOR C    C    C 0 1 N N N 9.747  0.684  2.344  -5.128 1.959  3.005  C    KOR 7  
KOR O    O    O 0 1 N N N 10.790 0.780  3.000  -4.679 2.725  3.847  O    KOR 8  
KOR OXT  OXT  O 0 1 N Y N ?      ?      ?      -5.858 0.856  3.310  OXT  KOR 9  
KOR N    N    N 0 1 N N N 7.921  1.836  1.086  -4.895 3.511  1.208  N    KOR 10 
KOR OAA  OAA  O 0 1 N N N 6.198  3.791  4.271  -4.738 -0.982 0.610  OAA  KOR 11 
KOR CAH  CAH  C 0 1 N N N 7.262  4.620  7.680  -0.250 -2.116 -0.307 CAH  KOR 12 
KOR SAG  SAG  S 0 1 N N N 8.170  3.294  6.769  -1.750 -2.209 0.714  SAG  KOR 13 
KOR NAF  NAF  N 0 1 N N N 8.481  4.015  5.348  -2.108 -0.595 0.780  NAF  KOR 14 
KOR SAE  SAE  S 0 1 N N R 7.651  3.744  4.014  -3.632 -0.362 1.414  SAE  KOR 15 
KOR CB   CB   C 0 1 N N N 8.048  2.045  3.519  -3.633 1.414  1.059  CB   KOR 16 
KOR CA   CA   C 0 1 N N R 8.855  1.911  2.212  -4.933 2.078  1.507  CA   KOR 17 
KOR HAO  HAO  H 0 1 N N N 9.431  6.440  10.410 0.212  -3.024 -4.348 HAO  KOR 18 
KOR HAJ  HAJ  H 0 1 N N N 8.723  3.132  9.769  1.893  -4.564 -1.584 HAJ  KOR 19 
KOR HAK1 1HAK H 0 0 N N N 6.791  3.387  12.081 3.403  -3.543 -0.275 HAK1 KOR 20 
KOR HAK2 2HAK H 0 0 N N N 7.566  2.329  11.868 2.676  -1.963 -0.442 HAK2 KOR 21 
KOR HAI3 1HAI H 0 0 N N N 5.936  4.378  9.320  0.545  -3.985 0.429  HAI3 KOR 22 
KOR HAI2 2HAI H 0 0 N N N 6.489  2.887  8.632  -0.433 -4.144 -1.032 HAI2 KOR 23 
KOR HXT  HXT  H 0 1 N Y N -0.802 -0.074 -0.504 -5.979 0.753  4.278  HXT  KOR 24 
KOR H    1HN  H 0 1 N N N 8.392  1.201  0.442  -4.965 4.147  1.970  H    KOR 25 
KOR H2   2HN  H 0 1 N Y N 8.000  2.761  0.663  -5.007 3.791  0.260  H2   KOR 26 
KOR HAH3 1HAH H 0 0 N N N 7.831  5.565  7.839  0.472  -1.478 0.211  HAH3 KOR 27 
KOR HAH2 2HAH H 0 0 N N N 6.427  5.100  7.117  -0.513 -1.635 -1.253 HAH2 KOR 28 
KOR HAF  HAF  H 0 1 N N N 9.253  4.681  5.306  -1.342 -0.078 1.209  HAF  KOR 29 
KOR HB3  1HBC H 0 1 N N N 8.573  1.517  4.349  -3.500 1.504  -0.024 HB3  KOR 30 
KOR HB2  2HBC H 0 1 N N N 7.116  1.436  3.458  -2.757 1.847  1.553  HB2  KOR 31 
KOR HA   HA   H 0 1 N N N 9.498  2.814  2.089  -5.803 1.652  0.994  HA   KOR 32 
# 
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 
KOR OAO CAN  SING N N 1  
KOR OAO HAO  SING N N 2  
KOR CAN OAQ  DOUB N N 3  
KOR CAN CAJ  SING N N 4  
KOR CAJ NAK  SING N N 5  
KOR CAJ CAI  SING N N 6  
KOR CAJ HAJ  SING N N 7  
KOR NAK HAK1 SING N N 8  
KOR NAK HAK2 SING N N 9  
KOR CAI CAH  SING N N 10 
KOR CAI HAI3 SING N N 11 
KOR CAI HAI2 SING N N 12 
KOR C   O    DOUB N N 13 
KOR C   OXT  SING N N 14 
KOR C   CA   SING N N 15 
KOR OXT HXT  SING N N 16 
KOR N   CA   SING N N 17 
KOR N   H    SING N N 18 
KOR N   H2   SING N N 19 
KOR OAA SAE  DOUB N N 20 
KOR CAH SAG  SING N N 21 
KOR CAH HAH3 SING N N 22 
KOR CAH HAH2 SING N N 23 
KOR SAG NAF  SING N N 24 
KOR NAF SAE  SING N N 25 
KOR NAF HAF  SING N N 26 
KOR SAE CB   SING N N 27 
KOR CB  CA   SING N N 28 
KOR CB  HB3  SING N N 29 
KOR CB  HB2  SING N N 30 
KOR CA  HA   SING N N 31 
# 
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 
KOR SMILES           ACDLabs              10.04 "O=S(NSCCC(N)C(=O)O)CC(C(=O)O)N"                                                                                                  
KOR InChI            InChI                1.02b "InChI=1/C7H15N3O5S2/c8-4(6(11)12)1-2-16-10-17(15)3-5(9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-,5-,17+/m0/s1/f/h11,13H" 
KOR InChIKey         InChI                1.02b XTMCQXZWONKOFP-HJEQJARODZ                                                                                                         
KOR SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCSN[S@](=O)C[C@H](N)C(O)=O)C(O)=O"                                                                                      
KOR SMILES           CACTVS               3.341 "N[CH](CCSN[S](=O)C[CH](N)C(O)=O)C(O)=O"                                                                                          
KOR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CSN[S@](=O)C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N"                                                                                   
KOR SMILES           "OpenEye OEToolkits" 1.5.0 "C(CSNS(=O)CC(C(=O)O)N)C(C(=O)O)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 
KOR "SYSTEMATIC NAME" ACDLabs              10.04 "S-({(R)-[(2R)-2-amino-2-carboxyethyl]sulfinyl}amino)-L-homocysteine"                             
KOR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-[[(R)-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfinyl]amino]sulfanyl-butanoic acid" 
# 
