data_CYD
# 
_chem_comp.id                                    CYD 
_chem_comp.name                                  "2-AMINO-6-(CYSTEIN-S-YL)-5-OXO-HEXANOIC ACID" 
_chem_comp.type                                  "L-peptide COOH carboxy terminus" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H16 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                     2003-04-04 
_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                        264.299 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CYD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OX4 
_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 
CYD N    N    N 0 1 N N N 68.197 90.001 4.781  4.488  1.221  -1.229 N    CYD 1  
CYD CA   CA   C 0 1 N N R 67.845 89.060 3.708  4.510  0.526  0.065  CA   CYD 2  
CYD CB   CB   C 0 1 N N N 67.272 87.826 4.409  3.294  -0.395 0.170  CB   CYD 3  
CYD SG   SG   S 0 1 N N N 67.324 86.076 3.978  1.776  0.590  0.039  SG   CYD 4  
CYD C    C    C 0 1 N N N 66.792 89.682 2.812  5.771  -0.292 0.175  C    CYD 5  
CYD O    O    O 0 1 N N N 67.135 90.425 1.901  6.383  -0.595 -0.822 O    CYD 6  
CYD OXT  OXT  O 0 1 N Y N 65.518 89.348 2.995  6.214  -0.684 1.380  OXT  CYD 7  
CYD C1   C1   C 0 1 N N N 66.661 85.962 2.295  0.466  -0.657 0.183  C1   CYD 8  
CYD N1   N1   N 0 1 N N N 63.482 83.227 -0.605 -4.716 -1.627 -0.998 N1   CYD 9  
CYD C5   C5   C 0 1 N N S 64.492 84.096 -1.265 -4.636 -0.721 0.156  C5   CYD 10 
CYD C4   C4   C 0 1 N N N 65.134 85.078 -0.285 -3.357 0.112  0.062  C4   CYD 11 
CYD C3   C3   C 0 1 N N N 64.506 85.181 1.074  -2.139 -0.806 0.184  C3   CYD 12 
CYD C2   C2   C 0 1 N N N 65.498 84.972 2.186  -0.879 0.015  0.091  C2   CYD 13 
CYD O1   O1   O 0 1 N N N 65.301 84.019 3.020  -0.948 1.212  -0.057 O1   CYD 14 
CYD C6   C6   C 0 1 N N N 65.589 83.260 -1.861 -5.833 0.194  0.160  C6   CYD 15 
CYD OT3  OT3  O 0 1 N N N 66.492 83.879 -2.478 -6.197 0.818  1.291  OT3  CYD 16 
CYD OT4  OT4  O 0 1 N N N 65.518 82.009 -1.732 -6.466 0.366  -0.856 OT4  CYD 17 
CYD H    H    H 0 1 N N N 68.277 89.506 5.646  5.246  1.883  -1.297 H    CYD 18 
CYD H2   HN2  H 0 1 N Y N 69.070 90.440 4.566  4.514  0.563  -1.993 H2   CYD 19 
CYD HA   HA   H 0 1 N N N 68.713 88.804 3.083  4.482  1.259  0.872  HA   CYD 20 
CYD HB2  HB1  H 0 1 N N N 67.774 87.849 5.388  3.322  -1.128 -0.636 HB2  CYD 21 
CYD HB3  HB2  H 0 1 N N N 66.213 88.003 4.171  3.310  -0.910 1.131  HB3  CYD 22 
CYD HXT  HXT  H 0 1 N Y N 64.982 89.768 2.333  7.027  -1.207 1.400  HXT  CYD 23 
CYD H11  H11  H 0 1 N N N 66.300 86.957 1.995  0.566  -1.383 -0.623 H11  CYD 24 
CYD H12  H12  H 0 1 N N N 67.469 85.603 1.640  0.553  -1.166 1.143  H12  CYD 25 
CYD HN11 HN11 H 0 0 N N N 63.771 83.032 0.332  -5.519 -2.234 -0.926 HN11 CYD 26 
CYD HN12 HN12 H 0 0 N N N 62.598 83.695 -0.591 -4.730 -1.110 -1.864 HN12 CYD 27 
CYD H5   H5   H 0 1 N N N 63.959 84.660 -2.044 -4.623 -1.306 1.076  H5   CYD 28 
CYD H41  H41  H 0 1 N N N 66.175 84.755 -0.137 -3.329 0.628  -0.898 H41  CYD 29 
CYD H42  H42  H 0 1 N N N 65.011 86.071 -0.741 -3.341 0.845  0.868  H42  CYD 30 
CYD H31  H31  H 0 1 N N N 64.070 86.185 1.181  -2.168 -1.322 1.144  H31  CYD 31 
CYD H32  H32  H 0 1 N N N 63.744 84.392 1.152  -2.155 -1.539 -0.623 H32  CYD 32 
CYD HT3  HT3  H 0 1 N N N 67.116 83.257 -2.834 -6.972 1.396  1.244  HT3  CYD 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 
CYD N   CA   SING N N 1  
CYD N   H    SING N N 2  
CYD N   H2   SING N N 3  
CYD CA  CB   SING N N 4  
CYD CA  C    SING N N 5  
CYD CA  HA   SING N N 6  
CYD CB  SG   SING N N 7  
CYD CB  HB2  SING N N 8  
CYD CB  HB3  SING N N 9  
CYD SG  C1   SING N N 10 
CYD C   O    DOUB N N 11 
CYD C   OXT  SING N N 12 
CYD OXT HXT  SING N N 13 
CYD C1  C2   SING N N 14 
CYD C1  H11  SING N N 15 
CYD C1  H12  SING N N 16 
CYD N1  C5   SING N N 17 
CYD N1  HN11 SING N N 18 
CYD N1  HN12 SING N N 19 
CYD C5  C4   SING N N 20 
CYD C5  C6   SING N N 21 
CYD C5  H5   SING N N 22 
CYD C4  C3   SING N N 23 
CYD C4  H41  SING N N 24 
CYD C4  H42  SING N N 25 
CYD C3  C2   SING N N 26 
CYD C3  H31  SING N N 27 
CYD C3  H32  SING N N 28 
CYD C2  O1   DOUB N N 29 
CYD C6  OT3  SING N N 30 
CYD C6  OT4  DOUB N N 31 
CYD OT3 HT3  SING N N 32 
# 
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 
CYD SMILES           ACDLabs              10.04 "O=C(O)C(N)CSCC(=O)CCC(C(=O)O)N"                                                                                            
CYD InChI            InChI                1.02b "InChI=1/C9H16N2O5S/c10-6(8(13)14)2-1-5(12)3-17-4-7(11)9(15)16/h6-7H,1-4,10-11H2,(H,13,14)(H,15,16)/t6-,7-/m0/s1/f/h13,15H" 
CYD InChIKey         InChI                1.02b HSTBQJNXRSCXIP-ARPMXASIDY                                                                                                   
CYD SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCC(=O)CSC[C@H](N)C(O)=O)C(O)=O"                                                                                   
CYD SMILES           CACTVS               3.341 "N[CH](CCC(=O)CSC[CH](N)C(O)=O)C(O)=O"                                                                                      
CYD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N"                                                                                
CYD SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=O)CSCC(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 
CYD "SYSTEMATIC NAME" ACDLabs              10.04 "6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-oxo-L-norleucine"                     
CYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-5-oxo-hexanoic acid" 
# 
