data_2HS # _chem_comp.id 2HS _chem_comp.name "HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H27 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-23 _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 298.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2HS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YS2 _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 2HS C6 C6 C 0 1 N N N 15.152 8.311 10.568 3.198 6.706 6.574 C6 2HS 1 2HS C5 C5 C 0 1 N N N 15.865 7.661 11.775 3.671 5.373 7.132 C5 2HS 2 2HS C4 C4 C 0 1 N N N 15.104 6.441 12.258 3.170 4.203 6.286 C4 2HS 3 2HS C3 C3 C 0 1 N N N 15.565 5.865 13.597 3.676 2.865 6.830 C3 2HS 4 2HS C2 C2 C 0 1 N N N 14.754 4.616 13.997 3.200 1.698 5.964 C2 2HS 5 2HS C1 C1 C 0 1 N N N 13.319 4.972 14.362 3.711 0.357 6.474 C1 2HS 6 2HS P P P 0 1 N N S 12.314 3.581 14.596 3.115 -1.056 5.520 P 2HS 7 2HS O O O 0 1 N N N 10.958 3.948 15.174 3.702 -2.314 6.339 O 2HS 8 2HS O1 O1 O 0 1 N N N 12.160 2.851 13.182 1.527 -1.093 5.788 O1 2HS 9 2HS C7 C7 C 0 1 N N N 11.187 1.833 12.941 1.000 -1.246 7.093 C7 2HS 10 2HS C8 C8 C 0 1 N N S 11.392 1.271 11.550 -0.536 -1.248 7.068 C8 2HS 11 2HS C9 C9 C 0 1 N N N 10.325 0.224 11.251 -1.060 0.072 6.490 C9 2HS 12 2HS C10 C10 C 0 1 N N N 11.469 2.394 10.518 -1.122 -2.425 6.258 C10 2HS 13 2HS C11 C11 C 0 1 Y N N 12.028 1.879 9.193 -0.725 -3.783 6.783 C11 2HS 14 2HS C16 C16 C 0 1 Y N N 13.404 1.737 9.034 0.427 -4.386 6.302 C16 2HS 15 2HS C15 C15 C 0 1 Y N N 13.915 1.255 7.826 0.794 -5.642 6.787 C15 2HS 16 2HS C14 C14 C 0 1 Y N N 13.039 0.900 6.804 0.005 -6.278 7.746 C14 2HS 17 2HS C13 C13 C 0 1 Y N N 11.673 1.023 6.976 -1.151 -5.658 8.219 C13 2HS 18 2HS C12 C12 C 0 1 Y N N 11.161 1.514 8.180 -1.518 -4.403 7.735 C12 2HS 19 2HS O2 O2 O 0 1 N N N ? ? ? 3.517 -0.997 4.085 O2 2HS 20 2HS H61 1H6 H 0 1 N N N 15.711 9.207 10.213 3.568 7.529 7.194 H61 2HS 21 2HS H62 2H6 H 0 1 N N N 14.983 7.577 9.745 3.565 6.858 5.554 H62 2HS 22 2HS H63 3H6 H 0 1 N N N 14.088 8.553 10.798 2.105 6.758 6.558 H63 2HS 23 2HS H51 1H5 H 0 1 N N N 16.928 7.418 11.544 3.315 5.267 8.163 H51 2HS 24 2HS H52 2H5 H 0 1 N N N 16.034 8.394 12.597 4.767 5.366 7.165 H52 2HS 25 2HS H41 1H4 H 0 1 N N N 14.011 6.662 12.293 2.073 4.203 6.273 H41 2HS 26 2HS H42 2H4 H 0 1 N N N 15.119 5.647 11.475 3.505 4.328 5.249 H42 2HS 27 2HS H31 1H3 H 0 1 N N N 16.659 5.652 13.591 3.320 2.730 7.859 H31 2HS 28 2HS H32 2H3 H 0 1 N N N 15.540 6.638 14.400 4.771 2.881 6.866 H32 2HS 29 2HS H21 1H2 H 0 1 N N N 14.790 3.835 13.201 2.104 1.677 5.951 H21 2HS 30 2HS H22 2H2 H 0 1 N N N 15.254 4.051 14.817 3.538 1.846 4.932 H22 2HS 31 2HS H11 1H1 H 0 1 N N N 13.289 5.638 15.255 4.806 0.339 6.477 H11 2HS 32 2HS H12A 2H1 H 0 0 N N N 12.875 5.660 13.605 3.379 0.215 7.507 H12A 2HS 33 2HS HO HO H 0 1 N N N 10.406 3.185 15.302 3.562 -3.212 5.969 HO 2HS 34 2HS H71 1H7 H 0 1 N N N 11.200 1.040 13.724 1.375 -2.189 7.506 H71 2HS 35 2HS H72 2H7 H 0 1 N N N 10.145 2.195 13.102 1.381 -0.433 7.719 H72 2HS 36 2HS H8 H8 H 0 1 N N N 12.373 0.745 11.491 -0.886 -1.315 8.106 H8 2HS 37 2HS H91 1H9 H 0 1 N N N 10.476 -0.189 10.226 -2.155 0.094 6.502 H91 2HS 38 2HS H92 2H9 H 0 1 N N N 10.295 -0.577 12.026 -0.703 0.922 7.082 H92 2HS 39 2HS H93 3H9 H 0 1 N N N 9.294 0.624 11.392 -0.729 0.219 5.456 H93 2HS 40 2HS H101 1H10 H 0 0 N N N 10.483 2.896 10.381 -0.783 -2.359 5.215 H101 2HS 41 2HS H102 2H10 H 0 0 N N N 12.050 3.265 10.899 -2.216 -2.348 6.212 H102 2HS 42 2HS H16 H16 H 0 1 N N N 14.084 2.004 9.859 1.048 -3.899 5.556 H16 2HS 43 2HS H15 H15 H 0 1 N N N 15.003 1.155 7.680 1.695 -6.124 6.418 H15 2HS 44 2HS H14 H14 H 0 1 N N N 13.431 0.516 5.847 0.292 -7.255 8.123 H14 2HS 45 2HS H13 H13 H 0 1 N N N 10.994 0.730 6.156 -1.765 -6.153 8.966 H13 2HS 46 2HS H12 H12 H 0 1 N N N 10.072 1.613 8.330 -2.421 -3.928 8.110 H12 2HS 47 # 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 2HS C6 C5 SING N N 1 2HS C6 H61 SING N N 2 2HS C6 H62 SING N N 3 2HS C6 H63 SING N N 4 2HS C5 C4 SING N N 5 2HS C5 H51 SING N N 6 2HS C5 H52 SING N N 7 2HS C4 C3 SING N N 8 2HS C4 H41 SING N N 9 2HS C4 H42 SING N N 10 2HS C3 C2 SING N N 11 2HS C3 H31 SING N N 12 2HS C3 H32 SING N N 13 2HS C2 C1 SING N N 14 2HS C2 H21 SING N N 15 2HS C2 H22 SING N N 16 2HS C1 P SING N N 17 2HS C1 H11 SING N N 18 2HS C1 H12A SING N N 19 2HS P O SING N N 20 2HS P O1 SING N N 21 2HS P O2 DOUB N N 22 2HS O HO SING N N 23 2HS O1 C7 SING N N 24 2HS C7 C8 SING N N 25 2HS C7 H71 SING N N 26 2HS C7 H72 SING N N 27 2HS C8 C9 SING N N 28 2HS C8 C10 SING N N 29 2HS C8 H8 SING N N 30 2HS C9 H91 SING N N 31 2HS C9 H92 SING N N 32 2HS C9 H93 SING N N 33 2HS C10 C11 SING N N 34 2HS C10 H101 SING N N 35 2HS C10 H102 SING N N 36 2HS C11 C16 DOUB Y N 37 2HS C11 C12 SING Y N 38 2HS C16 C15 SING Y N 39 2HS C16 H16 SING N N 40 2HS C15 C14 DOUB Y N 41 2HS C15 H15 SING N N 42 2HS C14 C13 SING Y N 43 2HS C14 H14 SING N N 44 2HS C13 C12 DOUB Y N 45 2HS C13 H13 SING N N 46 2HS C12 H12 SING N N 47 # 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 2HS SMILES ACDLabs 10.04 "O=P(O)(OCC(Cc1ccccc1)C)CCCCCC" 2HS SMILES_CANONICAL CACTVS 3.341 "CCCCCC[P@@](O)(=O)OC[C@@H](C)Cc1ccccc1" 2HS SMILES CACTVS 3.341 "CCCCCC[P](O)(=O)OC[CH](C)Cc1ccccc1" 2HS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC[P@@](=O)(O)OC[C@@H](C)Cc1ccccc1" 2HS SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCP(=O)(O)OCC(C)Cc1ccccc1" 2HS InChI InChI 1.03 "InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m0/s1" 2HS InChIKey InChI 1.03 MMTDYBZZRYOMFD-HNNXBMFYSA-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 2HS "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-methyl-3-phenylpropyl hydrogen (S)-hexylphosphonate" 2HS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hexyl-[(2S)-2-methyl-3-phenyl-propoxy]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 2HS "Create component" 2005-02-23 RCSB 2HS "Modify descriptor" 2011-06-04 RCSB #