data_OCS # _chem_comp.id OCS _chem_comp.name "CYSTEINESULFONIC ACID" _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 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 169.156 _chem_comp.one_letter_code C _chem_comp.three_letter_code OCS _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 PDBJ # 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 OCS N N N 0 1 N N N Y Y N 72.420 97.773 16.506 -0.868 1.606 -0.475 N OCS 1 OCS CA CA C 0 1 N N R Y N N 71.014 97.756 16.023 -1.045 0.148 -0.434 CA OCS 2 OCS CB CB C 0 1 N N N N N N 70.790 96.880 14.808 -0.032 -0.461 0.537 CB OCS 3 OCS SG SG S 0 1 N N N N N N 72.006 97.093 13.487 1.650 -0.072 -0.021 SG OCS 4 OCS C C C 0 1 N N N Y N Y 70.059 97.164 17.051 -2.442 -0.175 0.030 C OCS 5 OCS O O O 0 1 N N N Y N Y 70.373 96.132 17.621 -3.085 0.651 0.632 O OCS 6 OCS OXT OXT O 0 1 N Y N Y N Y 68.900 97.791 17.229 -2.972 -1.382 -0.227 OXT OCS 7 OCS OD1 OD1 O 0 1 N N N N N N 72.524 98.472 13.601 1.911 1.318 0.113 OD1 OCS 8 OCS OD2 OD2 O 0 1 N Y N N N N 73.029 96.016 13.662 2.554 -0.725 1.014 OD2 OCS 9 OCS OD3 OD3 O 0 1 N N N N N N 71.390 96.830 12.151 1.946 -0.760 -1.229 OD3 OCS 10 OCS H H H 0 1 N N N Y Y N 72.491 98.369 17.306 -1.482 2.025 -1.157 H OCS 11 OCS H2 HN2 H 0 1 N Y N Y Y N 72.698 96.845 16.756 -1.009 2.013 0.437 HN2 OCS 12 OCS HA HA H 0 1 N N N Y N N 70.695 98.782 15.789 -0.888 -0.265 -1.430 HA OCS 13 OCS HB2 HB2 H 0 1 N N N N N N 70.818 95.830 15.133 -0.189 -0.048 1.533 HB2 OCS 14 OCS HB3 HB3 H 0 1 N N N N N N 69.795 97.110 14.398 -0.163 -1.543 0.567 HB3 OCS 15 OCS HXT HXT H 0 1 N Y N Y N Y 68.373 97.312 17.858 -3.871 -1.543 0.090 HXT OCS 16 OCS HD2 HD2 H 0 1 N Y N N N N 73.028 95.451 12.898 3.499 -0.600 0.846 HD2 OCS 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 OCS N CA SING N N 1 OCS N H SING N N 2 OCS N H2 SING N N 3 OCS CA CB SING N N 4 OCS CA C SING N N 5 OCS CA HA SING N N 6 OCS CB SG SING N N 7 OCS CB HB2 SING N N 8 OCS CB HB3 SING N N 9 OCS SG OD1 DOUB N N 10 OCS SG OD2 SING N N 11 OCS SG OD3 DOUB N N 12 OCS C O DOUB N N 13 OCS C OXT SING N N 14 OCS OXT HXT SING N N 15 OCS OD2 HD2 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 OCS SMILES ACDLabs 12.01 "O=S(=O)(O)CC(C(=O)O)N" OCS InChI InChI 1.03 "InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" OCS InChIKey InChI 1.03 XVOYSCVBGLVSOL-REOHCLBHSA-N OCS SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C[S](O)(=O)=O)C(O)=O" OCS SMILES CACTVS 3.385 "N[CH](C[S](O)(=O)=O)C(O)=O" OCS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H](C(=O)O)N)S(=O)(=O)O" OCS SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(=O)O)N)S(=O)(=O)O" # 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 OCS "SYSTEMATIC NAME" ACDLabs 12.01 3-sulfo-L-alanine OCS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-3-sulfo-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 OCS "Create component" 1999-07-08 PDBJ OCS "Modify descriptor" 2011-06-04 RCSB OCS "Modify leaving atom flag" 2014-10-29 RCSB OCS "Modify backbone" 2023-11-03 PDBE #