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 
# 
