data_CAC # _chem_comp.id CAC _chem_comp.name "CACODYLATE ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAI _chem_comp.formula "C2 H6 As O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms dimethylarsinate _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 136.989 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CAC _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 1QQJ _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.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 CAC AS AS AS 0 0 N N N -7.875 8.127 25.219 0.000 0.031 0.000 AS CAC 1 CAC O1 O1 O 0 1 N Y N -7.834 8.918 26.861 0.000 1.019 -1.398 O1 CAC 2 CAC O2 O2 O -1 1 N Y N -8.103 9.162 23.790 0.000 1.019 1.398 O2 CAC 3 CAC C1 C1 C 0 1 N N N -6.147 7.137 25.215 -1.625 -1.118 0.000 C1 CAC 4 CAC C2 C2 C 0 1 N N N -9.167 6.642 25.290 1.625 -1.118 -0.000 C2 CAC 5 CAC H11 H11 H 0 1 N N N -6.034 6.600 24.262 -1.625 -1.748 -0.890 H11 CAC 6 CAC H12 H12 H 0 1 N N N -5.317 7.848 25.335 -1.625 -1.748 0.890 H12 CAC 7 CAC H13 H13 H 0 1 N N N -6.136 6.416 26.046 -2.515 -0.489 0.000 H13 CAC 8 CAC H21 H21 H 0 1 N N N -9.211 6.146 24.309 2.515 -0.489 -0.000 H21 CAC 9 CAC H22 H22 H 0 1 N N N -8.850 5.916 26.053 1.625 -1.748 0.890 H22 CAC 10 CAC H23 H23 H 0 1 N N N -10.162 7.034 25.548 1.625 -1.748 -0.890 H23 CAC 11 # # 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 CAC AS O1 DOUB N N 1 CAC AS O2 SING N N 2 CAC AS C1 SING N N 3 CAC AS C2 SING N N 4 CAC C1 H11 SING N N 5 CAC C1 H12 SING N N 6 CAC C1 H13 SING N N 7 CAC C2 H21 SING N N 8 CAC C2 H22 SING N N 9 CAC C2 H23 SING N N 10 # # 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 CAC SMILES ACDLabs 12.01 "[O-][As](=O)(C)C" CAC SMILES_CANONICAL CACTVS 3.370 "C[As](C)([O-])=O" CAC SMILES CACTVS 3.370 "C[As](C)([O-])=O" CAC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[As](=O)(C)[O-]" CAC SMILES "OpenEye OEToolkits" 1.7.0 "C[As](=O)(C)[O-]" CAC InChI InChI 1.03 "InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1" CAC InChIKey InChI 1.03 OGGXGZAMXPVRFZ-UHFFFAOYSA-M # # 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 CAC "SYSTEMATIC NAME" ACDLabs 12.01 dimethylarsinate CAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 dimethylarsinate # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CAC "Create component" 1999-07-08 RCSB CAC "Modify leaving atom flag" 2010-11-17 PDBJ CAC "Modify descriptor" 2011-06-04 RCSB CAC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CAC _pdbx_chem_comp_synonyms.name dimethylarsinate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##