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 2011-06-04 _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 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" HEE InChI InChI 1.03 "InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)" HEE InChIKey InChI 1.03 XPLOQMVUXWZLET-UHFFFAOYSA-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 HEE "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl hydrogen (S)-hexylphosphonate" HEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethoxy-hexyl-phosphinic 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 HEE "Create component" 1999-07-08 RCSB HEE "Modify descriptor" 2011-06-04 RCSB #