data_CSR # _chem_comp.id CSR _chem_comp.name S-ARSONOCYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H8 As 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 2001-09-19 _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 245.086 _chem_comp.one_letter_code C _chem_comp.three_letter_code CSR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _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 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 CSR N N N 0 1 N N N Y Y N 15.672 2.903 14.404 2.250 1.454 1.097 N CSR 1 CSR CA CA C 0 1 N N R Y N N 14.556 2.760 15.340 1.924 0.248 0.324 CA CSR 2 CSR CB CB C 0 1 N N N N N N 13.405 3.671 14.927 1.227 0.649 -0.977 CB CSR 3 CSR SG SG S 0 1 N N N N N N 12.957 3.379 13.227 -0.341 1.476 -0.592 SG CSR 4 CSR AS AS AS 0 0 N N N N N N 10.635 3.953 13.309 -1.668 -0.221 0.022 AS CSR 5 CSR O1 O1 O 0 1 N N N N N N 10.708 4.782 11.722 -1.035 -0.960 1.584 O1 CSR 6 CSR O2 O2 O 0 1 N N N N N N 10.136 2.265 13.365 -3.379 0.404 0.288 O2 CSR 7 CSR O3 O3 O 0 1 N N N N N N 11.089 4.798 14.807 -1.680 -1.321 -1.117 O3 CSR 8 CSR C C C 0 1 N N N Y N Y 14.084 1.308 15.432 3.193 -0.501 0.004 C CSR 9 CSR O O O 0 1 N N N Y N Y 14.824 0.385 15.083 4.258 0.069 0.047 O CSR 10 CSR OXT OXT O 0 1 N Y N Y N Y ? ? ? 3.139 -1.800 -0.328 OXT CSR 11 CSR H H H 0 1 N N N Y Y N 15.321 2.936 13.468 2.781 2.107 0.541 H CSR 12 CSR H2 HN2 H 0 1 N Y N Y Y N 16.168 3.748 14.603 1.414 1.886 1.462 H2 CSR 13 CSR HA HA H 0 1 N N N Y N N 14.909 3.058 16.338 1.263 -0.391 0.909 HA CSR 14 CSR HB2 HB1 H 0 1 N N N N N N 12.535 3.467 15.569 1.868 1.328 -1.539 HB2 CSR 15 CSR HB3 HB2 H 0 1 N N N N N N 13.723 4.718 15.037 1.031 -0.242 -1.574 HB3 CSR 16 CSR HO1 HO1 H 0 1 N N N N N N 10.721 5.722 11.856 -1.001 -0.342 2.326 HO1 CSR 17 CSR HO2 HO2 H 0 1 N N N N N N 10.046 1.931 12.480 -4.009 -0.279 0.557 HO2 CSR 18 CSR HXT HXT H 0 1 N Y N Y N Y -0.293 -0.902 0.057 3.979 -2.238 -0.525 HXT CSR 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 CSR N CA SING N N 1 CSR N H SING N N 2 CSR N H2 SING N N 3 CSR CA CB SING N N 4 CSR CA C SING N N 5 CSR CA HA SING N N 6 CSR CB SG SING N N 7 CSR CB HB2 SING N N 8 CSR CB HB3 SING N N 9 CSR SG AS SING N N 10 CSR AS O1 SING N N 11 CSR AS O2 SING N N 12 CSR AS O3 DOUB N N 13 CSR O1 HO1 SING N N 14 CSR O2 HO2 SING N N 15 CSR C O DOUB N N 16 CSR C OXT SING N N 17 CSR 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 CSR SMILES ACDLabs 10.04 "O=C(O)C(N)CS[As](=O)(O)O" CSR SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS[As](O)(O)=O)C(O)=O" CSR SMILES CACTVS 3.341 "N[CH](CS[As](O)(O)=O)C(O)=O" CSR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S[As](=O)(O)O" CSR SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S[As](=O)(O)O" CSR InChI InChI 1.03 "InChI=1S/C3H8AsNO5S/c5-2(3(6)7)1-11-4(8,9)10/h2H,1,5H2,(H,6,7)(H2,8,9,10)/t2-/m0/s1" CSR InChIKey InChI 1.03 XSWAJYRRDHPZDP-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 CSR "SYSTEMATIC NAME" ACDLabs 10.04 S-arsono-L-cysteine CSR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-arsonosulfanyl-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 CSR "Create component" 2001-09-19 RCSB CSR "Modify descriptor" 2011-06-04 RCSB CSR "Modify backbone" 2023-11-03 PDBE #