data_2HR # _chem_comp.id 2HR _chem_comp.name "HEXYLPHOSPHONIC ACID (R)-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 2HR _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 1YS1 _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 2HR C6 C6 C 0 1 N N N 15.322 8.308 10.595 8.500 2.529 5.296 C6 2HR 1 2HR C5 C5 C 0 1 N N N 15.882 7.743 11.899 7.337 1.559 5.169 C5 2HR 2 2HR C4 C4 C 0 1 N N N 15.176 6.458 12.284 6.070 2.116 5.818 C4 2HR 3 2HR C3 C3 C 0 1 N N N 15.610 5.939 13.655 4.892 1.152 5.658 C3 2HR 4 2HR C2 C2 C 0 1 N N N 14.827 4.683 14.049 3.618 1.726 6.279 C2 2HR 5 2HR C1 C1 C 0 1 N N N 13.395 5.036 14.473 2.426 0.793 6.112 C1 2HR 6 2HR P P P 0 1 N N S 12.366 3.638 14.592 0.914 1.401 6.893 P 2HR 7 2HR O O O 0 1 N N N 10.996 3.956 15.125 -0.120 0.185 6.666 O 2HR 8 2HR O1 O1 O 0 1 N N N 12.309 3.046 13.127 1.232 1.385 8.471 O1 2HR 9 2HR C7 C7 C 0 1 N N N 11.469 1.964 12.752 1.570 0.187 9.146 C7 2HR 10 2HR C8 C8 C 0 1 N N R 11.263 1.988 11.236 1.112 0.235 10.612 C8 2HR 11 2HR C9 C9 C 0 1 N N N 10.484 0.732 10.846 -0.408 0.419 10.688 C9 2HR 12 2HR C10 C10 C 0 1 N N N 12.606 2.177 10.521 1.800 1.355 11.422 C10 2HR 13 2HR C11 C11 C 0 1 Y N N 12.538 1.979 9.021 3.303 1.235 11.472 C11 2HR 14 2HR C16 C16 C 0 1 Y N N 11.577 2.610 8.232 3.893 0.511 12.496 C16 2HR 15 2HR C15 C15 C 0 1 Y N N 11.548 2.399 6.852 5.283 0.400 12.543 C15 2HR 16 2HR C14 C14 C 0 1 Y N N 12.480 1.552 6.261 6.065 1.015 11.565 C14 2HR 17 2HR C13 C13 C 0 1 Y N N 13.437 0.916 7.043 5.457 1.741 10.541 C13 2HR 18 2HR C12 C12 C 0 1 Y N N 13.470 1.130 8.419 4.068 1.852 10.494 C12 2HR 19 2HR O2 O2 O 0 1 N N N ? ? ? 0.469 2.715 6.347 O2 2HR 20 2HR H61 1H6 H 0 1 N N N 15.841 9.253 10.311 9.396 2.110 4.826 H61 2HR 21 2HR H62 2H6 H 0 1 N N N 15.359 7.556 9.772 8.273 3.481 4.805 H62 2HR 22 2HR H63 3H6 H 0 1 N N N 14.216 8.446 10.648 8.731 2.730 6.347 H63 2HR 23 2HR H51 1H5 H 0 1 N N N 16.987 7.604 11.845 7.609 0.607 5.641 H51 2HR 24 2HR H52 2H5 H 0 1 N N N 15.844 8.494 12.721 7.153 1.354 4.108 H52 2HR 25 2HR H41 1H4 H 0 1 N N N 14.068 6.577 12.232 6.253 2.300 6.883 H41 2HR 26 2HR H42 2H4 H 0 1 N N N 15.308 5.677 11.499 5.818 3.082 5.362 H42 2HR 27 2HR H31 1H3 H 0 1 N N N 16.710 5.764 13.696 5.135 0.195 6.135 H31 2HR 28 2HR H32 2H3 H 0 1 N N N 15.531 6.731 14.435 4.731 0.951 4.593 H32 2HR 29 2HR H21 1H2 H 0 1 N N N 14.838 3.919 13.236 3.781 1.904 7.349 H21 2HR 30 2HR H22 2H2 H 0 1 N N N 15.356 4.099 14.837 3.388 2.693 5.817 H22 2HR 31 2HR H11 1H1 H 0 1 N N N 13.391 5.617 15.424 2.223 0.614 5.051 H11 2HR 32 2HR H12A 2H1 H 0 0 N N N 12.953 5.800 13.792 2.660 -0.175 6.569 H12A 2HR 33 2HR HO HO H 0 1 N N N 10.434 3.192 15.190 -1.049 0.311 6.953 HO 2HR 34 2HR H71 1H7 H 0 1 N N N 11.857 0.982 13.110 1.090 -0.649 8.625 H71 2HR 35 2HR H72 2H7 H 0 1 N N N 10.503 1.964 13.310 2.653 0.045 9.079 H72 2HR 36 2HR H8 H8 H 0 1 N N N 10.651 2.860 10.907 1.349 -0.736 11.066 H8 2HR 37 2HR H91 1H9 H 0 1 N N N 10.333 0.749 9.741 -0.923 -0.373 10.133 H91 2HR 38 2HR H92 2H9 H 0 1 N N N 10.972 -0.205 11.200 -0.752 0.374 11.727 H92 2HR 39 2HR H93 3H9 H 0 1 N N N 9.528 0.624 11.409 -0.719 1.383 10.271 H93 2HR 40 2HR H101 1H10 H 0 0 N N N 13.042 3.173 10.765 1.431 1.341 12.456 H101 2HR 41 2HR H102 2H10 H 0 0 N N N 13.384 1.515 10.968 1.517 2.339 11.027 H102 2HR 42 2HR H16 H16 H 0 1 N N N 10.836 3.279 8.701 3.292 0.029 13.263 H16 2HR 43 2HR H15 H15 H 0 1 N N N 10.789 2.901 6.228 5.756 -0.165 13.341 H15 2HR 44 2HR H14 H14 H 0 1 N N N 12.460 1.384 5.171 7.147 0.929 11.602 H14 2HR 45 2HR H13 H13 H 0 1 N N N 14.170 0.241 6.571 6.066 2.219 9.779 H13 2HR 46 2HR H12 H12 H 0 1 N N N 14.235 0.626 9.033 3.603 2.419 9.692 H12 2HR 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 2HR C6 C5 SING N N 1 2HR C6 H61 SING N N 2 2HR C6 H62 SING N N 3 2HR C6 H63 SING N N 4 2HR C5 C4 SING N N 5 2HR C5 H51 SING N N 6 2HR C5 H52 SING N N 7 2HR C4 C3 SING N N 8 2HR C4 H41 SING N N 9 2HR C4 H42 SING N N 10 2HR C3 C2 SING N N 11 2HR C3 H31 SING N N 12 2HR C3 H32 SING N N 13 2HR C2 C1 SING N N 14 2HR C2 H21 SING N N 15 2HR C2 H22 SING N N 16 2HR C1 P SING N N 17 2HR C1 H11 SING N N 18 2HR C1 H12A SING N N 19 2HR P O SING N N 20 2HR P O1 SING N N 21 2HR P O2 DOUB N N 22 2HR O HO SING N N 23 2HR O1 C7 SING N N 24 2HR C7 C8 SING N N 25 2HR C7 H71 SING N N 26 2HR C7 H72 SING N N 27 2HR C8 C9 SING N N 28 2HR C8 C10 SING N N 29 2HR C8 H8 SING N N 30 2HR C9 H91 SING N N 31 2HR C9 H92 SING N N 32 2HR C9 H93 SING N N 33 2HR C10 C11 SING N N 34 2HR C10 H101 SING N N 35 2HR C10 H102 SING N N 36 2HR C11 C16 DOUB Y N 37 2HR C11 C12 SING Y N 38 2HR C16 C15 SING Y N 39 2HR C16 H16 SING N N 40 2HR C15 C14 DOUB Y N 41 2HR C15 H15 SING N N 42 2HR C14 C13 SING Y N 43 2HR C14 H14 SING N N 44 2HR C13 C12 DOUB Y N 45 2HR C13 H13 SING N N 46 2HR 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 2HR SMILES ACDLabs 10.04 "O=P(O)(OCC(Cc1ccccc1)C)CCCCCC" 2HR SMILES_CANONICAL CACTVS 3.341 "CCCCCC[P@@](O)(=O)OC[C@H](C)Cc1ccccc1" 2HR SMILES CACTVS 3.341 "CCCCCC[P](O)(=O)OC[CH](C)Cc1ccccc1" 2HR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC[P@@](=O)(O)OC[C@H](C)Cc1ccccc1" 2HR SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCP(=O)(O)OCC(C)Cc1ccccc1" 2HR 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-/m1/s1" 2HR InChIKey InChI 1.03 MMTDYBZZRYOMFD-OAHLLOKOSA-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 2HR "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-methyl-3-phenylpropyl hydrogen (S)-hexylphosphonate" 2HR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hexyl-[(2R)-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 2HR "Create component" 2005-02-23 RCSB 2HR "Modify descriptor" 2011-06-04 RCSB #