data_BUC # _chem_comp.id BUC _chem_comp.name S,S-BUTYLTHIOCYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H15 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 209.329 _chem_comp.one_letter_code C _chem_comp.three_letter_code BUC _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 1A2U _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 BUC N N N 0 1 N N N 12.690 20.869 16.081 1.965 0.096 -3.142 N BUC 1 BUC CA CA C 0 1 N N R 13.889 21.465 15.482 0.788 -0.162 -2.302 CA BUC 2 BUC CB CB C 0 1 N N N 13.525 22.445 14.356 0.856 0.710 -1.047 CB BUC 3 BUC SG SG S 0 1 N N N 12.693 23.979 14.886 -0.613 0.414 -0.025 SG BUC 4 BUC SD SD S 0 1 N N N 10.734 23.433 14.985 -0.128 -1.408 0.776 SD BUC 5 BUC C1 C1 C 0 1 N N N 10.184 23.457 13.257 0.739 -0.872 2.276 C1 BUC 6 BUC C2 C2 C 0 1 N N N 11.174 24.166 12.370 -0.208 -0.042 3.145 C2 BUC 7 BUC C3 C3 C 0 1 N N N 11.401 25.592 12.839 0.523 0.409 4.410 C3 BUC 8 BUC C4 C4 C 0 1 N N N 12.696 26.153 12.285 -0.425 1.238 5.279 C4 BUC 9 BUC C C C 0 1 N N N 14.719 22.187 16.541 -0.462 0.164 -3.075 C BUC 10 BUC O O O 0 1 N N N 14.260 22.419 17.659 -0.442 1.026 -3.921 O BUC 11 BUC OXT OXT O 0 1 N Y N 15.944 22.543 16.186 -1.600 -0.501 -2.823 OXT BUC 12 BUC H 1HN H 0 1 N N N 12.322 21.300 16.888 2.775 -0.122 -2.583 H BUC 13 BUC H2 2HN H 0 1 N Y N 12.100 20.426 15.376 1.988 1.091 -3.309 H2 BUC 14 BUC HA HA H 0 1 N N N 14.491 20.634 15.046 0.773 -1.213 -2.013 HA BUC 15 BUC HB2 1HB H 0 1 N N N 14.432 22.691 13.756 0.892 1.760 -1.336 HB2 BUC 16 BUC HB3 2HB H 0 1 N N N 12.911 21.926 13.582 1.751 0.459 -0.477 HB3 BUC 17 BUC H11 1H1 H 0 1 N N N 9.966 22.428 12.884 1.602 -0.266 2.000 H11 BUC 18 BUC H12 2H1 H 0 1 N N N 9.163 23.895 13.160 1.073 -1.746 2.835 H12 BUC 19 BUC H21 1H2 H 0 1 N N N 12.132 23.601 12.290 -1.071 -0.648 3.421 H21 BUC 20 BUC H22 2H2 H 0 1 N N N 10.866 24.129 11.298 -0.542 0.831 2.586 H22 BUC 21 BUC H31 1H3 H 0 1 N N N 10.532 26.247 12.593 1.385 1.015 4.133 H31 BUC 22 BUC H32 2H3 H 0 1 N N N 11.364 25.668 13.950 0.856 -0.464 4.969 H32 BUC 23 BUC H41 1H4 H 0 1 N N N 12.862 27.200 12.629 0.096 1.561 6.180 H41 BUC 24 BUC H42 2H4 H 0 1 N N N 13.564 25.498 12.530 -0.759 2.112 4.720 H42 BUC 25 BUC H43 3H4 H 0 1 N N N 12.733 26.076 11.173 -1.288 0.632 5.555 H43 BUC 26 BUC HXT HXT H 0 1 N Y N 16.460 22.992 16.844 -2.403 -0.291 -3.319 HXT BUC 27 # 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 BUC N CA SING N N 1 BUC N H SING N N 2 BUC N H2 SING N N 3 BUC CA CB SING N N 4 BUC CA C SING N N 5 BUC CA HA SING N N 6 BUC CB SG SING N N 7 BUC CB HB2 SING N N 8 BUC CB HB3 SING N N 9 BUC SG SD SING N N 10 BUC SD C1 SING N N 11 BUC C1 C2 SING N N 12 BUC C1 H11 SING N N 13 BUC C1 H12 SING N N 14 BUC C2 C3 SING N N 15 BUC C2 H21 SING N N 16 BUC C2 H22 SING N N 17 BUC C3 C4 SING N N 18 BUC C3 H31 SING N N 19 BUC C3 H32 SING N N 20 BUC C4 H41 SING N N 21 BUC C4 H42 SING N N 22 BUC C4 H43 SING N N 23 BUC C O DOUB N N 24 BUC C OXT SING N N 25 BUC OXT HXT SING N N 26 # 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 BUC SMILES ACDLabs 10.04 "O=C(O)C(N)CSSCCCC" BUC SMILES_CANONICAL CACTVS 3.341 "CCCCSSC[C@H](N)C(O)=O" BUC SMILES CACTVS 3.341 "CCCCSSC[CH](N)C(O)=O" BUC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCSSC[C@@H](C(=O)O)N" BUC SMILES "OpenEye OEToolkits" 1.5.0 "CCCCSSCC(C(=O)O)N" BUC InChI InChI 1.03 "InChI=1S/C7H15NO2S2/c1-2-3-4-11-12-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1" BUC InChIKey InChI 1.03 XWJGTZVISFJZPH-LURJTMIESA-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 BUC "SYSTEMATIC NAME" ACDLabs 10.04 "3-(butyldisulfanyl)-L-alanine" BUC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-butyldisulfanyl-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 BUC "Create component" 1999-07-08 RCSB BUC "Modify descriptor" 2011-06-04 RCSB #