data_1Y8 # _chem_comp.id 1Y8 _chem_comp.name "2-(trimethyl-lambda~5~-arsanyl)ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H14 As O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-31 _chem_comp.pdbx_modified_date 2014-05-02 _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 165.086 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1Y8 _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 4LLH _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 1Y8 C4 C4 C 0 1 N N N 18.380 18.601 6.033 2.207 0.308 0.003 C4 1Y8 1 1Y8 C5 C5 C 0 1 N N N 17.772 17.268 6.304 1.162 -0.810 -0.009 C5 1Y8 2 1Y8 C6 C6 C 0 1 N N N 14.798 15.988 6.267 -0.893 1.129 -1.613 C6 1Y8 3 1Y8 C7 C7 C 0 1 N N N 15.751 17.038 3.733 -2.020 -1.467 -0.015 C7 1Y8 4 1Y8 C8 C8 C 0 1 N N N 15.230 18.469 5.786 -0.893 1.095 1.636 C8 1Y8 5 1Y8 O6 O6 O 0 1 N N N 18.726 18.878 4.727 3.517 -0.264 -0.003 O6 1Y8 6 1Y8 AS1 AS1 AS 0 0 N N N 16.029 16.945 5.460 -0.661 -0.013 -0.000 AS1 1Y8 7 1Y8 H1 H1 H 0 1 N N N 17.658 19.366 6.354 2.080 0.934 -0.880 H1 1Y8 8 1Y8 H2 H2 H 0 1 N N N 19.293 18.679 6.642 2.080 0.915 0.900 H2 1Y8 9 1Y8 H3 H3 H 0 1 N N N 18.470 16.498 5.944 1.289 -1.416 -0.905 H3 1Y8 10 1Y8 H4 H4 H 0 1 N N N 17.645 17.169 7.392 1.289 -1.435 0.875 H4 1Y8 11 1Y8 H5 H5 H 0 1 N N N 13.903 15.928 5.630 -0.766 0.522 -2.510 H5 1Y8 12 1Y8 H6 H6 H 0 1 N N N 15.184 14.975 6.452 -1.892 1.566 -1.609 H6 1Y8 13 1Y8 H7 H7 H 0 1 N N N 14.535 16.461 7.225 -0.149 1.926 -1.605 H7 1Y8 14 1Y8 H8 H8 H 0 1 N N N 14.695 16.815 3.519 -1.893 -2.092 0.868 H8 1Y8 15 1Y8 H9 H9 H 0 1 N N N 15.992 18.051 3.377 -3.019 -1.030 -0.011 H9 1Y8 16 1Y8 H10 H10 H 0 1 N N N 16.392 16.306 3.219 -1.893 -2.073 -0.912 H10 1Y8 17 1Y8 H11 H11 H 0 1 N N N 14.214 18.448 5.365 -0.149 1.891 1.645 H11 1Y8 18 1Y8 H12 H12 H 0 1 N N N 15.174 18.628 6.873 -1.892 1.532 1.641 H12 1Y8 19 1Y8 H13 H13 H 0 1 N N N 15.801 19.288 5.325 -0.766 0.470 2.520 H13 1Y8 20 1Y8 H14 H14 H 0 1 N N N 19.101 19.749 4.676 4.231 0.388 0.004 H14 1Y8 21 # 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 1Y8 C4 C5 SING N N 1 1Y8 C4 O6 SING N N 2 1Y8 C5 AS1 SING N N 3 1Y8 C6 AS1 SING N N 4 1Y8 C7 AS1 SING N N 5 1Y8 C8 AS1 SING N N 6 1Y8 C4 H1 SING N N 7 1Y8 C4 H2 SING N N 8 1Y8 C5 H3 SING N N 9 1Y8 C5 H4 SING N N 10 1Y8 C6 H5 SING N N 11 1Y8 C6 H6 SING N N 12 1Y8 C6 H7 SING N N 13 1Y8 C7 H8 SING N N 14 1Y8 C7 H9 SING N N 15 1Y8 C7 H10 SING N N 16 1Y8 C8 H11 SING N N 17 1Y8 C8 H12 SING N N 18 1Y8 C8 H13 SING N N 19 1Y8 O6 H14 SING N N 20 # 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 1Y8 SMILES ACDLabs 12.01 "OCC[As](C)(C)C" 1Y8 InChI InChI 1.03 "InChI=1S/C5H15AsO/c1-6(2,3)4-5-7/h6-7H,4-5H2,1-3H3" 1Y8 InChIKey InChI 1.03 CIHXLIBMYUSRLN-UHFFFAOYSA-N 1Y8 SMILES_CANONICAL CACTVS 3.385 "C[As](C)(C)CCO" 1Y8 SMILES CACTVS 3.385 "C[As](C)(C)CCO" 1Y8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[As](C)(C)CCO" 1Y8 SMILES "OpenEye OEToolkits" 1.7.6 "C[As](C)(C)CCO" # 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 1Y8 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(trimethyl-lambda~5~-arsanyl)ethanol" 1Y8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-hydroxyethyl(trimethyl)arsenic" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1Y8 "Create component" 2013-07-31 RCSB 1Y8 "Initial release" 2014-05-07 RCSB #