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 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 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 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" PEC InChI InChI 1.03 "InChI=1S/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" PEC InChIKey InChI 1.03 QFYJSCJLKKAFDH-ZETCQYMHSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PEC "Create component" 1999-07-08 RCSB PEC "Modify descriptor" 2011-06-04 RCSB #