data_CSO # _chem_comp.id CSO _chem_comp.name S-HYDROXYCYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 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 CEA _chem_comp.formula_weight 137.158 _chem_comp.one_letter_code C _chem_comp.three_letter_code CSO _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 ? _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 CSO N N N 0 1 N N N Y Y N 23.026 5.596 17.684 0.071 1.432 0.559 N CSO 1 CSO CA CA C 0 1 N N R Y N N 23.866 4.555 18.252 0.516 0.035 0.481 CA CSO 2 CSO CB CB C 0 1 N N N N N N 23.491 3.181 17.677 -0.372 -0.730 -0.502 CB CSO 3 CSO SG SG S 0 1 N N N N N N 22.103 2.441 18.558 -2.093 -0.674 0.068 SG CSO 4 CSO C C C 0 1 N N N Y N Y 25.347 4.780 17.993 1.946 -0.012 0.008 C CSO 5 CSO O O O 0 1 N N N Y N Y 26.181 4.456 18.837 2.420 0.934 -0.576 O CSO 6 CSO OXT OXT O 0 1 N Y N Y N Y 25.660 5.321 16.814 2.693 -1.104 0.234 OXT CSO 7 CSO OD OD O 0 1 N N N N N N 22.564 2.073 20.251 -2.519 0.748 -0.267 OD CSO 8 CSO H H H 0 1 N N N Y Y N 22.833 6.287 18.381 0.127 1.880 -0.344 H CSO 9 CSO H2 HN2 H 0 1 N Y N Y Y N 23.500 6.023 16.914 -0.863 1.494 0.935 HN2 CSO 10 CSO HA HA H 0 1 N N N Y N N 23.690 4.590 19.337 0.445 -0.424 1.467 HA CSO 11 CSO HB2 HB2 H 0 1 N N N N N N 23.212 3.305 16.620 -0.301 -0.271 -1.488 HB2 CSO 12 CSO HB3 HB3 H 0 1 N N N N N N 24.360 2.515 17.786 -0.042 -1.767 -0.560 HB3 CSO 13 CSO HXT HXT H 0 1 N Y N Y N Y 26.604 5.408 16.745 3.604 -1.087 -0.089 HXT CSO 14 CSO HD HD H 0 1 N N N N N N 23.510 2.008 20.315 -3.432 0.953 -0.024 HD CSO 15 # 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 CSO N CA SING N N 1 CSO N H SING N N 2 CSO N H2 SING N N 3 CSO CA CB SING N N 4 CSO CA C SING N N 5 CSO CA HA SING N N 6 CSO CB SG SING N N 7 CSO CB HB2 SING N N 8 CSO CB HB3 SING N N 9 CSO SG OD SING N N 10 CSO C O DOUB N N 11 CSO C OXT SING N N 12 CSO OXT HXT SING N N 13 CSO OD HD SING N N 14 # 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 CSO SMILES ACDLabs 10.04 "O=C(O)C(N)CSO" CSO SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CSO)C(O)=O" CSO SMILES CACTVS 3.341 "N[CH](CSO)C(O)=O" CSO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)SO" CSO SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)SO" CSO InChI InChI 1.03 "InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" CSO InChIKey InChI 1.03 FXIRVRPOOYSARH-REOHCLBHSA-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 CSO "SYSTEMATIC NAME" ACDLabs 10.04 S-hydroxy-L-cysteine CSO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-hydroxysulfanyl-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 CSO "Create component" 1999-07-08 EBI CSO "Modify descriptor" 2011-06-04 RCSB CSO "Modify backbone" 2023-11-03 PDBE #