data_CZ2 # _chem_comp.id CZ2 _chem_comp.name "S-(DIHYDROXYARSINO)CYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H8 As N O4 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms "THIARSA DIHYDROXY CYSTEINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-26 _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 229.087 _chem_comp.one_letter_code C _chem_comp.three_letter_code CZ2 _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 1SJZ _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 CZ2 N N N 0 1 N N N Y Y N 22.983 55.468 64.809 1.088 -0.753 -1.094 N CZ2 1 CZ2 CA CA C 0 1 N N R Y N N 21.704 54.787 64.582 1.908 0.309 -0.497 CA CZ2 2 CZ2 CB CB C 0 1 N N N N N N 21.104 55.248 63.279 1.186 0.886 0.723 CB CZ2 3 CZ2 SG SG S 0 1 N N N N N N 19.918 54.086 62.575 -0.412 1.573 0.209 SG CZ2 4 CZ2 C C C 0 1 N N N Y N Y 21.929 53.280 64.649 3.237 -0.262 -0.070 C CZ2 5 CZ2 O O O 0 1 N N N Y N Y 22.732 52.773 63.872 3.357 -1.452 0.097 O CZ2 6 CZ2 AS AS AS 0 0 N N N N N N 18.011 54.560 63.990 -1.663 -0.255 -0.124 AS CZ2 7 CZ2 O1 O1 O 0 1 N N N N N N 16.803 53.390 63.255 -1.776 -1.214 1.442 O1 CZ2 8 CZ2 O2 O2 O 0 1 N N N N N N 17.639 56.295 63.570 -3.351 0.246 -0.659 O2 CZ2 9 CZ2 OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.286 0.553 0.124 OXT CZ2 10 CZ2 H2 H2 H 0 1 N Y N Y Y N 23.439 55.623 63.933 1.513 -1.106 -1.939 H2 CZ2 11 CZ2 H H H 0 1 N N N Y Y N 22.818 56.346 65.258 0.923 -1.497 -0.434 H CZ2 12 CZ2 HA HCA H 0 1 N N N Y N N 20.974 55.043 65.364 2.071 1.099 -1.230 HCA CZ2 13 CZ2 HB2 HB2 H 0 1 N N N N N N 20.583 56.199 63.461 1.024 0.097 1.456 HB2 CZ2 14 CZ2 HB3 HB3 H 0 1 N N N N N N 21.930 55.344 62.559 1.795 1.674 1.166 HB3 CZ2 15 CZ2 HO1 HO1 H 0 1 N N N N N N 16.129 53.188 63.893 -2.304 -2.022 1.372 HO1 CZ2 16 CZ2 HO2 HO2 H 0 1 N N N N N N 17.574 56.807 64.367 -3.948 -0.497 -0.822 HO2 CZ2 17 CZ2 HXT HXT H 0 1 N Y N Y N Y 0.140 -0.939 0.042 5.117 0.140 0.397 HXT CZ2 18 # 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 CZ2 N CA SING N N 1 CZ2 N H2 SING N N 2 CZ2 N H SING N N 3 CZ2 CA CB SING N N 4 CZ2 CA C SING N N 5 CZ2 CA HA SING N N 6 CZ2 CB SG SING N N 7 CZ2 CB HB2 SING N N 8 CZ2 CB HB3 SING N N 9 CZ2 SG AS SING N N 10 CZ2 C O DOUB N N 11 CZ2 C OXT SING N N 12 CZ2 AS O1 SING N N 13 CZ2 AS O2 SING N N 14 CZ2 O1 HO1 SING N N 15 CZ2 O2 HO2 SING N N 16 CZ2 OXT HXT SING N N 17 # 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 CZ2 SMILES ACDLabs 10.04 "O=C(O)C(N)CS[As](O)O" CZ2 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS[As](O)O)C(O)=O" CZ2 SMILES CACTVS 3.341 "N[CH](CS[As](O)O)C(O)=O" CZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S[As](O)O" CZ2 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S[As](O)O" CZ2 InChI InChI 1.03 "InChI=1S/C3H8AsNO4S/c5-2(3(6)7)1-10-4(8)9/h2,8-9H,1,5H2,(H,6,7)/t2-/m0/s1" CZ2 InChIKey InChI 1.03 FZFDBYKEUGDOOP-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 CZ2 "SYSTEMATIC NAME" ACDLabs 10.04 "S-(dihydroxyarsanyl)-L-cysteine" CZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-dihydroxyarsanylsulfanyl-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 CZ2 "Create component" 2004-03-26 RCSB CZ2 "Modify descriptor" 2011-06-04 RCSB CZ2 "Modify synonyms" 2020-06-05 PDBE CZ2 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CZ2 _pdbx_chem_comp_synonyms.name "THIARSA DIHYDROXY CYSTEINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #