data_00C # _chem_comp.id 00C _chem_comp.name 3-sulfo-D-alanine _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "D-Cysteine sulfinic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-24 _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 00C _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 3FII _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 00C N N N 0 1 N N N Y Y N -18.541 -3.708 0.742 -0.914 1.644 0.474 N 00C 1 00C CA CA C 0 1 N N S Y N N -19.176 -3.615 2.094 -1.050 0.183 0.418 CA 00C 2 00C C C C 0 1 N N N Y N Y -19.457 -5.037 2.546 -2.447 -0.175 -0.021 C 00C 3 00C O O O 0 1 N N N Y N Y -18.588 -5.884 2.466 -3.125 0.639 -0.600 O 00C 4 00C CB CB C 0 1 N N N N N N -18.263 -2.977 3.159 -0.040 -0.385 -0.581 CB 00C 5 00C SG SG S 0 1 N N N N N N -17.838 -1.237 2.809 1.643 -0.083 0.023 SG 00C 6 00C OD2 OD2 O 0 1 N N N N N N -19.104 -0.737 2.271 1.943 1.306 -0.010 OD2 00C 7 00C O3 O3 O 0 1 N N N N N N -17.353 -0.776 4.117 1.905 -0.861 1.183 O3 00C 8 00C OXT O4 O 0 1 N Y N Y N Y -20.744 -5.381 3.067 -2.936 -1.399 0.232 O4 00C 9 00C OD1 OD1 O 0 1 N N N N N N -16.655 -0.778 1.708 2.544 -0.687 -1.044 OD1 00C 10 00C H HN H 0 1 N N N Y Y N -19.253 -3.729 0.040 -0.007 1.910 0.828 HN 00C 11 00C H2 HNA H 0 1 N Y N Y Y N -17.951 -2.914 0.596 -1.085 2.058 -0.430 HNA 00C 12 00C HA HA H 0 1 N N N Y N N -20.073 -2.985 2.002 -0.860 -0.238 1.406 HA 00C 13 00C HB HB H 0 1 N N N N N N -18.787 -3.013 4.125 -0.200 -1.458 -0.689 HB 00C 14 00C HBA HBA H 0 1 N N N N N N -17.322 -3.547 3.164 -0.172 0.101 -1.547 HBA 00C 15 00C HXT H6 H 0 1 N Y N Y N Y -20.755 -6.301 3.303 -3.837 -1.582 -0.069 H6 00C 16 00C HOD1 HOD1 H 0 0 N N N N N N -17.042 -0.691 0.845 3.489 -0.601 -0.857 HOD1 00C 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 00C N CA SING N N 1 00C CA C SING N N 2 00C CA CB SING N N 3 00C C OXT SING N N 4 00C O C DOUB N N 5 00C SG CB SING N N 6 00C SG O3 DOUB N N 7 00C SG OD1 SING N N 8 00C OD2 SG DOUB N N 9 00C N H SING N N 10 00C N H2 SING N N 11 00C CA HA SING N N 12 00C CB HB SING N N 13 00C CB HBA SING N N 14 00C OXT HXT SING N N 15 00C OD1 HOD1 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 00C SMILES ACDLabs 10.04 "O=C(O)C(N)CS(=O)(=O)O" 00C SMILES_CANONICAL CACTVS 3.341 "N[C@H](C[S](O)(=O)=O)C(O)=O" 00C SMILES CACTVS 3.341 "N[CH](C[S](O)(=O)=O)C(O)=O" 00C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H](C(=O)O)N)S(=O)(=O)O" 00C SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S(=O)(=O)O" 00C 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-/m1/s1" 00C InChIKey InChI 1.03 XVOYSCVBGLVSOL-UWTATZPHSA-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 00C "SYSTEMATIC NAME" ACDLabs 10.04 3-sulfo-D-alanine 00C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-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 00C "Create component" 2008-12-24 RCSB 00C "Modify descriptor" 2011-06-04 RCSB 00C "Modify synonyms" 2021-03-01 PDBE 00C "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 00C _pdbx_chem_comp_synonyms.name "D-Cysteine sulfinic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #