data_PEC
# 
_chem_comp.id                                    PEC 
_chem_comp.name                                  S,S-PENTYLTHIOCYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H17 N O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        223.356 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     PEC 
_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        5NUC 
_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 
PEC N   N   N 0 1 N N N 12.545 20.307 16.166 1.674  -1.112 -3.521 N   PEC 1  
PEC CA  CA  C 0 1 N N R 13.750 20.868 15.566 0.564  -0.581 -2.719 CA  PEC 2  
PEC CB  CB  C 0 1 N N N 13.355 21.907 14.506 1.108  -0.020 -1.404 CB  PEC 3  
PEC SG  SG  S 0 1 N N N 12.289 23.262 15.130 -0.258 0.666  -0.428 SG  PEC 4  
PEC SD  SD  S 0 1 N N N 10.382 22.516 15.121 -1.118 -1.067 0.247  SD  PEC 5  
PEC C1  C1  C 0 1 N N N 9.937  22.328 13.362 -0.199 -1.293 1.794  C1  PEC 6  
PEC C2  C2  C 0 1 N N N 9.495  23.614 12.704 -0.432 -0.087 2.706  C2  PEC 7  
PEC C3  C3  C 0 1 N N N 10.505 24.709 12.998 0.342  -0.277 4.012  C3  PEC 8  
PEC C4  C4  C 0 1 N N N 11.002 25.418 11.749 0.109  0.929  4.923  C4  PEC 9  
PEC C5  C5  C 0 1 N N N 12.444 25.888 11.940 0.884  0.738  6.229  C5  PEC 10 
PEC C   C   C 0 1 N N N 14.622 21.529 16.623 -0.128 0.515  -3.485 C   PEC 11 
PEC O   O   O 0 1 N N N 14.215 21.671 17.769 0.495  1.194  -4.267 O   PEC 12 
PEC OXT OXT O 0 1 N Y N 15.832 21.903 16.241 -1.438 0.739  -3.299 OXT PEC 13 
PEC H   1HN H 0 1 N N N 12.210 20.712 17.000 2.115  -1.831 -2.967 H   PEC 14 
PEC H2  2HN H 0 1 N Y N 11.908 19.923 15.467 2.347  -0.366 -3.615 H2  PEC 15 
PEC HA  HA  H 0 1 N N N 14.330 20.041 15.092 -0.145 -1.380 -2.507 HA  PEC 16 
PEC HB2 1HB H 0 1 N N N 14.264 22.323 14.013 1.833  0.765  -1.616 HB2 PEC 17 
PEC HB3 2HB H 0 1 N N N 12.875 21.407 13.632 1.592  -0.818 -0.841 HB3 PEC 18 
PEC H11 1H1 H 0 1 N N N 10.775 21.863 12.792 0.864  -1.382 1.575  H11 PEC 19 
PEC H12 2H1 H 0 1 N N N 9.162  21.535 13.235 -0.545 -2.198 2.294  H12 PEC 20 
PEC H21 1H2 H 0 1 N N N 9.317  23.487 11.610 -1.496 0.002  2.925  H21 PEC 21 
PEC H22 2H2 H 0 1 N N N 8.460  23.904 13.001 -0.087 0.818  2.207  H22 PEC 22 
PEC H31 1H3 H 0 1 N N N 10.093 25.440 13.732 1.406  -0.366 3.792  H31 PEC 23 
PEC H32 2H3 H 0 1 N N N 11.359 24.310 13.594 -0.003 -1.182 4.511  H32 PEC 24 
PEC H41 1H4 H 0 1 N N N 10.889 24.783 10.839 -0.954 1.018  5.143  H41 PEC 25 
PEC H42 2H4 H 0 1 N N N 10.328 26.255 11.451 0.455  1.834  4.424  H42 PEC 26 
PEC H51 1H5 H 0 1 N N N 12.808 26.408 11.023 0.718  1.598  6.878  H51 PEC 27 
PEC H52 2H5 H 0 1 N N N 12.556 26.522 12.849 0.539  -0.166 6.728  H52 PEC 28 
PEC H53 3H5 H 0 1 N N N 13.117 25.050 12.237 1.948  0.649  6.010  H53 PEC 29 
PEC HXT HXT H 0 1 N Y N 16.376 22.315 16.901 -1.883 1.443  -3.791 HXT PEC 30 
# 
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 
PEC N   CA  SING N N 1  
PEC N   H   SING N N 2  
PEC N   H2  SING N N 3  
PEC CA  CB  SING N N 4  
PEC CA  C   SING N N 5  
PEC CA  HA  SING N N 6  
PEC CB  SG  SING N N 7  
PEC CB  HB2 SING N N 8  
PEC CB  HB3 SING N N 9  
PEC SG  SD  SING N N 10 
PEC SD  C1  SING N N 11 
PEC C1  C2  SING N N 12 
PEC C1  H11 SING N N 13 
PEC C1  H12 SING N N 14 
PEC C2  C3  SING N N 15 
PEC C2  H21 SING N N 16 
PEC C2  H22 SING N N 17 
PEC C3  C4  SING N N 18 
PEC C3  H31 SING N N 19 
PEC C3  H32 SING N N 20 
PEC C4  C5  SING N N 21 
PEC C4  H41 SING N N 22 
PEC C4  H42 SING N N 23 
PEC C5  H51 SING N N 24 
PEC C5  H52 SING N N 25 
PEC C5  H53 SING N N 26 
PEC C   O   DOUB N N 27 
PEC C   OXT SING N N 28 
PEC OXT HXT SING N N 29 
# 
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 
PEC SMILES           ACDLabs              10.04 "O=C(O)C(N)CSSCCCCC"                                                                           
PEC InChI            InChI                1.02b "InChI=1/C8H17NO2S2/c1-2-3-4-5-12-13-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1/f/h10H" 
PEC InChIKey         InChI                1.02b QFYJSCJLKKAFDH-OXBADOFXDI                                                                      
PEC SMILES_CANONICAL CACTVS               3.341 "CCCCCSSC[C@H](N)C(O)=O"                                                                       
PEC SMILES           CACTVS               3.341 "CCCCCSSC[CH](N)C(O)=O"                                                                        
PEC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCSSC[C@@H](C(=O)O)N"                                                                      
PEC SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCSSCC(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 
PEC "SYSTEMATIC NAME" ACDLabs              10.04 "3-(pentyldisulfanyl)-L-alanine"                 
PEC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-pentyldisulfanyl-propanoic acid" 
# 
