data_HEE
# 
_chem_comp.id                                    HEE 
_chem_comp.name                                  "N-HEXYLPHOSPHONATE ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H19 O3 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        194.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HEE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1XZL 
_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 
HEE C1     C1     C 0 1 N N N 10.003 54.956 16.708 0.780  -0.097 0.050  C1     HEE 1  
HEE C2     C2     C 0 1 N N N 9.836  54.363 15.329 -0.135 0.036  1.268  C2     HEE 2  
HEE C3     C3     C 0 1 N N N 9.762  52.857 15.398 0.694  -0.091 2.547  C3     HEE 3  
HEE C4     C4     C 0 1 N N N 10.593 52.215 14.315 -0.221 0.042  3.765  C4     HEE 4  
HEE C5     C5     C 0 1 N N N 12.050 52.113 14.719 0.608  -0.085 5.044  C5     HEE 5  
HEE C6     C6     C 0 1 N N N 12.502 50.684 14.676 -0.307 0.048  6.262  C6     HEE 6  
HEE P      P      P 0 1 N N S 8.753  55.024 17.721 -0.208 0.055  -1.473 P      HEE 7  
HEE O1P    O1P    O 0 1 N N N 8.530  53.552 18.300 -0.873 1.377  -1.499 O1P    HEE 8  
HEE O2P    O2P    O 0 1 N N N 9.153  56.115 18.853 0.755  -0.086 -2.755 O2P    HEE 9  
HEE O3P    O3P    O 0 1 N Y N 7.421  55.435 16.906 -1.322 -1.106 -1.509 O3P    HEE 10 
HEE "C1'"  "C1'"  C 0 1 N N N 9.958  57.272 18.578 -0.073 0.041  -3.911 "C1'"  HEE 11 
HEE "C2'"  "C2'"  C 0 1 N N N 10.695 57.689 19.830 0.785  -0.083 -5.171 "C2'"  HEE 12 
HEE H11    1H1    H 0 1 N N N 10.839 54.424 17.218 1.534  0.689  0.074  H11    HEE 13 
HEE H12    2H1    H 0 1 N N N 10.422 55.983 16.599 1.270  -1.071 0.069  H12    HEE 14 
HEE H21    1H2    H 0 1 N N N 8.956  54.795 14.797 -0.889 -0.750 1.244  H21    HEE 15 
HEE H22    2H2    H 0 1 N N N 10.637 54.705 14.633 -0.625 1.010  1.249  H22    HEE 16 
HEE H31    1H3    H 0 1 N N N 10.045 52.479 16.408 1.448  0.695  2.571  H31    HEE 17 
HEE H32    2H3    H 0 1 N N N 8.706  52.498 15.370 1.184  -1.065 2.566  H32    HEE 18 
HEE H41    1H4    H 0 1 N N N 10.181 51.221 14.019 -0.975 -0.744 3.741  H41    HEE 19 
HEE H42    2H4    H 0 1 N N N 10.475 52.746 13.342 -0.711 1.016  3.746  H42    HEE 20 
HEE H51    1H5    H 0 1 N N N 12.700 52.774 14.100 1.362  0.701  5.068  H51    HEE 21 
HEE H52    2H5    H 0 1 N N N 12.239 52.579 15.713 1.098  -1.059 5.063  H52    HEE 22 
HEE H61    1H6    H 0 1 N N N 13.574 50.608 14.973 0.284  -0.042 7.173  H61    HEE 23 
HEE H62    2H6    H 0 1 N N N 11.851 50.022 15.294 -0.797 1.022  6.243  H62    HEE 24 
HEE H63    3H6    H 0 1 N N N 12.312 50.217 13.681 -1.061 -0.738 6.238  H63    HEE 25 
HEE HOP3   3HOP   H 0 0 N N N 6.683  55.475 17.503 -0.847 -1.949 -1.490 HOP3   HEE 26 
HEE "H1'1" "1H1'" H 0 0 N N N 10.649 57.108 17.718 -0.828 -0.745 -3.906 "H1'1" HEE 27 
HEE "H1'2" "2H1'" H 0 0 N N N 9.359  58.107 18.145 -0.563 1.015  -3.901 "H1'2" HEE 28 
HEE "H2'1" "1H2'" H 0 0 N N N 11.320 58.587 19.616 0.152  0.013  -6.054 "H2'1" HEE 29 
HEE "H2'2" "2H2'" H 0 0 N N N 10.003 57.853 20.689 1.539  0.702  -5.177 "H2'2" HEE 30 
HEE "H2'3" "3H2'" H 0 0 N N N 11.293 56.853 20.262 1.275  -1.057 -5.181 "H2'3" HEE 31 
# 
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 
HEE C1    C2     SING N N 1  
HEE C1    P      SING N N 2  
HEE C1    H11    SING N N 3  
HEE C1    H12    SING N N 4  
HEE C2    C3     SING N N 5  
HEE C2    H21    SING N N 6  
HEE C2    H22    SING N N 7  
HEE C3    C4     SING N N 8  
HEE C3    H31    SING N N 9  
HEE C3    H32    SING N N 10 
HEE C4    C5     SING N N 11 
HEE C4    H41    SING N N 12 
HEE C4    H42    SING N N 13 
HEE C5    C6     SING N N 14 
HEE C5    H51    SING N N 15 
HEE C5    H52    SING N N 16 
HEE C6    H61    SING N N 17 
HEE C6    H62    SING N N 18 
HEE C6    H63    SING N N 19 
HEE P     O1P    DOUB N N 20 
HEE P     O2P    SING N N 21 
HEE P     O3P    SING N N 22 
HEE O2P   "C1'"  SING N N 23 
HEE O3P   HOP3   SING N N 24 
HEE "C1'" "C2'"  SING N N 25 
HEE "C1'" "H1'1" SING N N 26 
HEE "C1'" "H1'2" SING N N 27 
HEE "C2'" "H2'1" SING N N 28 
HEE "C2'" "H2'2" SING N N 29 
HEE "C2'" "H2'3" SING N N 30 
# 
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 
HEE SMILES           ACDLabs              10.04 O=P(O)(OCC)CCCCCC                                                        
HEE InChI            InChI                1.02b InChI=1/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)/f/h9H 
HEE InChIKey         InChI                1.02b XPLOQMVUXWZLET-BGGKNDAXCJ                                                
HEE SMILES_CANONICAL CACTVS               3.341 CCCCCC[P@@](O)(=O)OCC                                                    
HEE SMILES           CACTVS               3.341 CCCCCC[P](O)(=O)OCC                                                      
HEE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC[P@](=O)(O)OCC                                                     
HEE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCP(=O)(O)OCC                                                        
# 
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 
HEE "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl hydrogen (S)-hexylphosphonate" 
HEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethoxy-hexyl-phosphinic acid"        
# 
