data_0CS # _chem_comp.id 0CS _chem_comp.name "3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O5 S" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-19 _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 169.156 _chem_comp.one_letter_code A _chem_comp.three_letter_code 0CS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2OGS _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.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 0CS N N N 0 1 N N N Y Y N 27.856 1.298 19.653 1.094 -2.077 1.588 N 0CS 1 0CS CA CA C 0 1 N N R Y N N 28.565 1.908 20.778 1.330 -0.632 1.619 CA 0CS 2 0CS CB CB C 0 1 N N N N N N 27.595 2.687 21.668 1.068 -0.026 0.243 CB 0CS 3 0CS C C C 0 1 N N N Y N Y 29.234 0.783 21.565 0.384 -0.069 2.661 C 0CS 4 0CS O O O 0 1 N N N Y N Y 28.726 -0.339 21.592 -0.738 -0.488 2.910 O 0CS 5 0CS SG SG S 0 1 N N S N N N 26.911 4.172 20.866 1.344 1.776 0.235 SG 0CS 6 0CS OD1 OD1 O 0 1 N N N N N N 25.699 4.649 21.699 2.772 1.999 0.620 OD1 0CS 7 0CS OD2 OD2 O 0 1 N N N N N N 28.148 5.157 20.526 1.145 1.944 -1.353 OD2 0CS 8 0CS OD3 OD3 O 0 1 N N N N N N 28.959 5.718 21.563 1.304 3.334 -1.737 OD3 0CS 9 0CS OXT OXT O 0 1 N Y N Y N Y 30.356 1.073 22.222 0.937 1.004 3.284 OXT 0CS 10 0CS H 1HN H 0 1 N N N Y Y N 26.897 1.159 19.899 0.330 -2.412 1.046 H 0CS 11 0CS H2 2HN H 0 1 N Y N Y Y N 27.912 1.901 18.857 1.569 -2.640 2.257 H2 0CS 12 0CS HA HA H 0 1 N N N Y N N 29.319 2.622 20.414 2.364 -0.469 1.944 HA 0CS 13 0CS HB2 1HB H 0 1 N N N N N N 26.759 2.022 21.929 1.755 -0.439 -0.504 HB2 0CS 14 0CS HB3 2HB H 0 1 N N N N N N 28.159 3.023 22.551 0.041 -0.203 -0.097 HB3 0CS 15 0CS HD3 HOD3 H 0 1 N N N N N N 29.844 5.842 21.241 2.221 3.247 -2.049 HD3 0CS 16 0CS HXT HXT H 0 1 N Y N Y N Y 30.663 0.300 22.681 0.330 1.393 3.949 HXT 0CS 17 # 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 0CS N CA SING N N 1 0CS N H SING N N 2 0CS N H2 SING N N 3 0CS CA CB SING N N 4 0CS CA C SING N N 5 0CS CA HA SING N N 6 0CS CB SG SING N N 7 0CS CB HB2 SING N N 8 0CS CB HB3 SING N N 9 0CS C O DOUB N N 10 0CS C OXT SING N N 11 0CS SG OD1 DOUB N N 12 0CS SG OD2 SING N N 13 0CS OD2 OD3 SING N N 14 0CS OD3 HD3 SING N N 15 0CS OXT HXT SING N N 16 # 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 0CS SMILES ACDLabs 10.04 "O=C(O)C(N)CS(=O)OO" 0CS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](C[S@@](=O)OO)C(O)=O" 0CS SMILES CACTVS 3.341 "N[CH](C[S](=O)OO)C(O)=O" 0CS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)[S@@](=O)OO" 0CS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S(=O)OO" 0CS InChI InChI 1.03 "InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(8)9-7/h2,7H,1,4H2,(H,5,6)/t2-,10-/m0/s1" 0CS InChIKey InChI 1.03 XWVCSZNIYHRFRC-HWEYBBGXSA-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 0CS "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(S)-hydroperoxysulfinyl]-L-alanine" 0CS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[(S)-hydroperoxysulfinyl]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 0CS "Create component" 2007-01-19 RCSB 0CS "Modify descriptor" 2011-06-04 RCSB 0CS "Modify backbone" 2023-11-03 PDBE #