data_CAF # _chem_comp.id CAF _chem_comp.name S-DIMETHYLARSINOYL-CYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H12 As N O3 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms "CYSTEIN-S-YL CACODYLATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-01-30 _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 241.140 _chem_comp.one_letter_code C _chem_comp.three_letter_code CAF _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 1HYV _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 CAF N N N 0 1 N N N Y Y N 32.884 23.799 2.646 2.179 1.425 1.137 N CAF 1 CAF CA CA C 0 1 N N R Y N N 32.629 22.423 2.344 1.883 0.238 0.323 CA CAF 2 CAF CB CB C 0 1 N N N N N N 33.409 21.927 1.095 1.190 0.668 -0.971 CB CAF 3 CAF C C C 0 1 N N N Y N Y 33.004 21.515 3.575 3.167 -0.478 -0.008 C CAF 4 CAF O O O 0 1 N N N Y N Y 32.275 20.564 3.842 4.221 0.108 0.063 O CAF 5 CAF OXT OXT O 0 1 N Y N Y N Y 34.117 21.817 4.179 3.139 -1.767 -0.381 OXT CAF 6 CAF SG SG S 0 1 N N N N N N 32.591 22.763 -0.321 -0.385 1.477 -0.575 SG CAF 7 CAF AS AS AS 0 0 N N N N N N 33.249 21.159 -1.862 -1.694 -0.236 0.030 AS CAF 8 CAF CE1 CE1 C 0 1 N N N N N N 31.800 21.667 -2.965 -0.995 -1.044 1.709 CE1 CAF 9 CAF CE2 CE2 C 0 1 N N N N N N ? ? ? -3.548 0.420 0.331 CE2 CAF 10 CAF O1 O1 O 0 1 N N N N N N 34.009 22.642 -2.259 -1.700 -1.327 -1.118 O1 CAF 11 CAF H HN1 H 0 1 N N N Y Y N 32.943 23.918 3.637 2.682 2.115 0.600 H CAF 12 CAF H2 HN2 H 0 1 N Y N Y Y N 33.747 24.078 2.225 1.335 1.816 1.528 H2 CAF 13 CAF HA HA H 0 1 N N N Y N N 31.554 22.346 2.123 1.227 -0.430 0.882 HA CAF 14 CAF HB2 HB1 H 0 1 N N N N N N 34.473 22.200 1.157 1.830 1.364 -1.512 HB2 CAF 15 CAF HB3 HB2 H 0 1 N N N N N N 33.388 20.831 1.000 1.002 -0.209 -1.591 HB3 CAF 16 CAF HXT HXT H 0 1 N Y N Y N Y 34.286 21.185 4.867 3.988 -2.183 -0.583 HXT CAF 17 CAF HE11 HE11 H 0 0 N N N N N N 30.891 21.766 -2.354 -0.867 -0.266 2.461 HE11 CAF 18 CAF HE12 HE12 H 0 0 N N N N N N 32.025 22.631 -3.445 -1.701 -1.790 2.075 HE12 CAF 19 CAF HE13 HE13 H 0 0 N N N N N N 31.641 20.900 -3.737 -0.035 -1.520 1.511 HE13 CAF 20 CAF HE21 HE21 H 0 0 N N N N N N 0.316 -0.771 -0.740 -3.931 0.862 -0.589 HE21 CAF 21 CAF HE22 HE22 H 0 0 N N N N N N -0.330 -0.354 1.004 -4.185 -0.414 0.626 HE22 CAF 22 CAF HE23 HE23 H 0 0 N N N N N N -0.961 0.532 -0.188 -3.544 1.171 1.121 HE23 CAF 23 # 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 CAF N CA SING N N 1 CAF N H SING N N 2 CAF N H2 SING N N 3 CAF CA CB SING N N 4 CAF CA C SING N N 5 CAF CA HA SING N N 6 CAF CB SG SING N N 7 CAF CB HB2 SING N N 8 CAF CB HB3 SING N N 9 CAF C O DOUB N N 10 CAF C OXT SING N N 11 CAF OXT HXT SING N N 12 CAF SG AS SING N N 13 CAF AS CE1 SING N N 14 CAF AS CE2 SING N N 15 CAF AS O1 DOUB N N 16 CAF CE1 HE11 SING N N 17 CAF CE1 HE12 SING N N 18 CAF CE1 HE13 SING N N 19 CAF CE2 HE21 SING N N 20 CAF CE2 HE22 SING N N 21 CAF CE2 HE23 SING N N 22 # 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 CAF SMILES ACDLabs 10.04 "O=C(O)C(N)CS[As](=O)(C)C" CAF SMILES_CANONICAL CACTVS 3.341 "C[As](C)(=O)SC[C@H](N)C(O)=O" CAF SMILES CACTVS 3.341 "C[As](C)(=O)SC[CH](N)C(O)=O" CAF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[As](=O)(C)SC[C@@H](C(=O)O)N" CAF SMILES "OpenEye OEToolkits" 1.5.0 "C[As](=O)(C)SCC(C(=O)O)N" CAF InChI InChI 1.03 "InChI=1S/C5H12AsNO3S/c1-6(2,10)11-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1" CAF InChIKey InChI 1.03 HBKZDQYWGRUTJX-BYPYZUCNSA-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 CAF "SYSTEMATIC NAME" ACDLabs 10.04 "S-(dimethylarsoryl)-L-cysteine" CAF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-dimethylarsorylsulfanyl-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 CAF "Create component" 2001-01-30 RCSB CAF "Modify descriptor" 2011-06-04 RCSB CAF "Modify synonyms" 2020-06-05 PDBE CAF "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CAF _pdbx_chem_comp_synonyms.name "CYSTEIN-S-YL CACODYLATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #