data_SCY # _chem_comp.id SCY _chem_comp.name S-ACETYL-CYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O3 S" _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 2023-11-03 _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 163.195 _chem_comp.one_letter_code C _chem_comp.three_letter_code SCY _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 1QFL _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 SCY N N N 0 1 N N N Y Y N 23.142 -11.341 8.918 -1.790 -0.366 -1.376 N SCY 1 SCY CA CA C 0 1 N N R Y N N 24.392 -11.916 8.473 -0.519 0.370 -1.351 CA SCY 2 SCY CB CB C 0 1 N N N N N N 24.413 -13.486 8.741 0.267 -0.012 -0.096 CB SCY 3 SCY SG SG S 0 1 N N N N N N 24.324 -13.618 10.533 -0.701 0.406 1.374 SG SCY 4 SCY CD CD C 0 1 N N N N N N 22.632 -14.322 10.566 0.378 -0.110 2.598 CD SCY 5 SCY OCD OCD O 0 1 N N N N N N 22.483 -15.453 10.187 1.449 -0.595 2.297 OCD SCY 6 SCY CE CE C 0 1 N N N N N N 21.438 -13.488 11.075 -0.000 0.038 4.049 CE SCY 7 SCY C C C 0 1 N N N Y N Y 24.627 -11.759 7.003 0.287 0.021 -2.576 C SCY 8 SCY O O O 0 1 N N N Y N Y 25.761 -11.895 6.554 0.174 -1.069 -3.083 O SCY 9 SCY OXT OXT O 0 1 N Y N Y N Y 23.655 -11.407 6.168 1.130 0.922 -3.103 OXT SCY 10 SCY H H H 0 1 N N N Y Y N 23.128 -10.335 8.746 -2.247 -0.184 -0.495 H SCY 11 SCY H2 HN2 H 0 1 N Y N Y Y N 22.950 -11.561 9.895 -1.556 -1.348 -1.384 H2 SCY 12 SCY HA HA H 0 1 N N N Y N N 25.177 -11.369 9.045 -0.720 1.441 -1.341 HA SCY 13 SCY HB2 1HB H 0 1 N N N N N N 23.622 -14.055 8.198 1.210 0.534 -0.078 HB2 SCY 14 SCY HB3 2HB H 0 1 N N N N N N 25.279 -14.018 8.283 0.468 -1.083 -0.106 HB3 SCY 15 SCY HE1 1HE H 0 1 N N N N N N 20.408 -13.916 11.095 0.805 -0.341 4.676 HE1 SCY 16 SCY HE2 2HE H 0 1 N N N N N N 21.681 -13.122 12.099 -0.169 1.091 4.274 HE2 SCY 17 SCY HE3 3HE H 0 1 N N N N N N 21.406 -12.536 10.494 -0.911 -0.526 4.246 HE3 SCY 18 SCY HXT HXT H 0 1 N Y N Y N Y 23.804 -11.307 5.235 1.648 0.699 -3.888 HXT SCY 19 # 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 SCY N CA SING N N 1 SCY N H SING N N 2 SCY N H2 SING N N 3 SCY CA CB SING N N 4 SCY CA C SING N N 5 SCY CA HA SING N N 6 SCY CB SG SING N N 7 SCY CB HB2 SING N N 8 SCY CB HB3 SING N N 9 SCY SG CD SING N N 10 SCY CD OCD DOUB N N 11 SCY CD CE SING N N 12 SCY CE HE1 SING N N 13 SCY CE HE2 SING N N 14 SCY CE HE3 SING N N 15 SCY C O DOUB N N 16 SCY C OXT SING N N 17 SCY OXT HXT SING N N 18 # 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 SCY SMILES ACDLabs 10.04 "O=C(O)C(N)CSC(=O)C" SCY SMILES_CANONICAL CACTVS 3.341 "CC(=O)SC[C@H](N)C(O)=O" SCY SMILES CACTVS 3.341 "CC(=O)SC[CH](N)C(O)=O" SCY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)SC[C@@H](C(=O)O)N" SCY SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)SCC(C(=O)O)N" SCY InChI InChI 1.03 "InChI=1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" SCY InChIKey InChI 1.03 XCIRMLHOFVDUDP-BYPYZUCNSA-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 SCY "SYSTEMATIC NAME" ACDLabs 10.04 S-acetyl-L-cysteine SCY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-ethanoylsulfanyl-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 SCY "Create component" 1999-07-08 EBI SCY "Modify descriptor" 2011-06-04 RCSB SCY "Modify backbone" 2023-11-03 PDBE #