data_MPC # _chem_comp.id MPC _chem_comp.name "(1S)-MENTHYL HEXYL PHOSPHONATE GROUP" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H33 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 304.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MPC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LPS _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 MPC C1 C1 C 0 1 N N N 65.771 55.270 -15.946 -3.030 -4.874 3.485 C1 MPC 1 MPC C2 C2 C 0 1 N N N 65.593 56.015 -17.268 -1.528 -4.661 3.358 C2 MPC 2 MPC C3 C3 C 0 1 N N N 64.491 57.095 -17.130 -0.737 -5.513 4.352 C3 MPC 3 MPC C4 C4 C 0 1 N N N 64.094 57.851 -18.448 0.769 -5.300 4.190 C4 MPC 4 MPC C5 C5 C 0 1 N N N 62.948 58.919 -18.441 1.562 -6.175 5.161 C5 MPC 5 MPC C6 C6 C 0 1 N N N 62.849 59.851 -19.676 3.060 -5.990 4.980 C6 MPC 6 MPC C7 C7 C 0 1 N N S 67.065 52.180 -13.901 -4.261 -3.732 -0.235 C7 MPC 7 MPC C8 C8 C 0 1 N N N 68.487 51.929 -14.281 -3.870 -2.253 -0.217 C8 MPC 8 MPC C9 C9 C 0 1 N N S 68.929 50.611 -13.634 -4.402 -1.506 -1.444 C9 MPC 9 MPC C10 C10 C 0 1 N N N 68.763 50.679 -12.073 -3.941 -2.192 -2.735 C10 MPC 10 MPC C11 C11 C 0 1 N N N 67.469 51.239 -11.471 -4.337 -3.667 -2.761 C11 MPC 11 MPC C12 C12 C 0 1 N N R 66.935 52.378 -12.334 -3.810 -4.421 -1.533 C12 MPC 12 MPC C13 C13 C 0 1 N N N 70.375 50.270 -14.148 -3.958 -0.045 -1.421 C13 MPC 13 MPC C14 C14 C 0 1 N N N 65.495 52.795 -11.990 -4.258 -5.884 -1.588 C14 MPC 14 MPC C15 C15 C 0 1 N N N 65.336 52.937 -10.477 -5.781 -5.976 -1.568 C15 MPC 15 MPC C16 C16 C 0 1 N N N 64.365 51.935 -12.646 -3.691 -6.569 -2.827 C16 MPC 16 MPC O1 O1 O 0 1 N N N 66.569 53.369 -14.521 -3.651 -4.349 0.897 O1 MPC 17 MPC O2 O2 O 0 1 N N N 68.394 54.149 -16.359 -3.791 -2.378 2.610 O2 MPC 18 MPC P1 P1 P 0 1 N N R 66.992 53.893 -16.033 -3.993 -3.849 2.391 P1 MPC 19 MPC H11 1H1 H 0 1 N N N 66.034 55.978 -15.126 -3.287 -5.922 3.297 H11 MPC 20 MPC H12A 2H1 H 0 0 N N N 64.789 54.902 -15.565 -3.342 -4.639 4.508 H12A MPC 21 MPC H21 1H2 H 0 1 N N N 66.553 56.445 -17.636 -1.305 -3.601 3.528 H21 MPC 22 MPC H22 2H2 H 0 1 N N N 65.389 55.318 -18.114 -1.213 -4.902 2.336 H22 MPC 23 MPC H31 1H3 H 0 1 N N N 63.582 56.649 -16.662 -1.036 -5.257 5.376 H31 MPC 24 MPC H32 2H3 H 0 1 N N N 64.780 57.831 -16.344 -0.971 -6.574 4.203 H32 MPC 25 MPC H41 1H4 H 0 1 N N N 65.011 58.326 -18.866 1.012 -4.244 4.365 H41 MPC 26 MPC H42 2H4 H 0 1 N N N 63.857 57.090 -19.228 1.065 -5.533 3.160 H42 MPC 27 MPC H51 1H5 H 0 1 N N N 61.968 58.412 -18.277 1.291 -5.926 6.193 H51 MPC 28 MPC H52 2H5 H 0 1 N N N 63.018 59.535 -17.514 1.308 -7.230 5.004 H52 MPC 29 MPC H61 1H6 H 0 1 N N N 62.033 60.611 -19.671 3.608 -6.625 5.684 H61 MPC 30 MPC H62 2H6 H 0 1 N N N 63.828 60.357 -19.839 3.370 -6.263 3.966 H62 MPC 31 MPC H63 3H6 H 0 1 N N N 62.778 59.234 -20.602 3.352 -4.951 5.162 H63 MPC 32 MPC H7 H7 H 0 1 N N N 66.477 51.294 -14.238 -5.348 -3.816 -0.116 H7 MPC 33 MPC H81 1H8 H 0 1 N N N 68.646 51.941 -15.384 -2.777 -2.164 -0.161 H81 MPC 34 MPC H82 2H8 H 0 1 N N N 69.158 52.781 -14.023 -4.249 -1.789 0.703 H82 MPC 35 MPC H9 H9 H 0 1 N N N 68.276 49.759 -13.937 -5.499 -1.525 -1.413 H9 MPC 36 MPC H101 1H10 H 0 0 N N N 68.938 49.661 -11.653 -2.852 -2.108 -2.837 H101 MPC 37 MPC H102 2H10 H 0 0 N N N 69.625 51.244 -11.648 -4.380 -1.686 -3.604 H102 MPC 38 MPC H111 1H11 H 0 0 N N N 66.704 50.442 -11.313 -5.431 -3.746 -2.807 H111 MPC 39 MPC H112 2H11 H 0 0 N N N 67.604 51.549 -10.408 -3.948 -4.126 -3.678 H112 MPC 40 MPC H12 H12 H 0 1 N N N 67.629 53.205 -12.059 -2.712 -4.422 -1.565 H12 MPC 41 MPC H131 1H13 H 0 0 N N N 70.696 49.311 -13.677 -2.902 0.032 -1.145 H131 MPC 42 MPC H132 2H13 H 0 0 N N N 70.440 50.245 -15.260 -4.091 0.413 -2.406 H132 MPC 43 MPC H133 3H13 H 0 0 N N N 71.099 51.098 -13.972 -4.545 0.524 -0.694 H133 MPC 44 MPC H14 H14 H 0 1 N N N 65.344 53.792 -12.465 -3.867 -6.393 -0.700 H14 MPC 45 MPC H151 1H15 H 0 0 N N N 64.292 53.239 -10.227 -6.223 -5.480 -2.438 H151 MPC 46 MPC H152 2H15 H 0 0 N N N 65.642 52.011 -9.936 -6.104 -7.023 -1.575 H152 MPC 47 MPC H153 3H15 H 0 0 N N N 66.087 53.636 -10.042 -6.188 -5.506 -0.667 H153 MPC 48 MPC H161 1H16 H 0 0 N N N 63.321 52.237 -12.396 -4.048 -6.092 -3.746 H161 MPC 49 MPC H162 2H16 H 0 0 N N N 64.499 51.910 -13.752 -3.988 -7.623 -2.856 H162 MPC 50 MPC H163 3H16 H 0 0 N N N 64.517 50.857 -12.403 -2.597 -6.529 -2.828 H163 MPC 51 MPC O3 O3 O 0 1 N Y N ? ? ? -5.513 -4.356 2.613 O3 MPC 52 MPC H3 H3 H 0 1 N Y N ? ? ? -6.215 -3.692 2.779 H3 MPC 53 # 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 MPC C1 C2 SING N N 1 MPC C1 P1 SING N N 2 MPC C1 H11 SING N N 3 MPC C1 H12A SING N N 4 MPC C2 C3 SING N N 5 MPC C2 H21 SING N N 6 MPC C2 H22 SING N N 7 MPC C3 C4 SING N N 8 MPC C3 H31 SING N N 9 MPC C3 H32 SING N N 10 MPC C4 C5 SING N N 11 MPC C4 H41 SING N N 12 MPC C4 H42 SING N N 13 MPC C5 C6 SING N N 14 MPC C5 H51 SING N N 15 MPC C5 H52 SING N N 16 MPC C6 H61 SING N N 17 MPC C6 H62 SING N N 18 MPC C6 H63 SING N N 19 MPC C7 C8 SING N N 20 MPC C7 C12 SING N N 21 MPC C7 O1 SING N N 22 MPC C7 H7 SING N N 23 MPC C8 C9 SING N N 24 MPC C8 H81 SING N N 25 MPC C8 H82 SING N N 26 MPC C9 C10 SING N N 27 MPC C9 C13 SING N N 28 MPC C9 H9 SING N N 29 MPC C10 C11 SING N N 30 MPC C10 H101 SING N N 31 MPC C10 H102 SING N N 32 MPC C11 C12 SING N N 33 MPC C11 H111 SING N N 34 MPC C11 H112 SING N N 35 MPC C12 C14 SING N N 36 MPC C12 H12 SING N N 37 MPC C13 H131 SING N N 38 MPC C13 H132 SING N N 39 MPC C13 H133 SING N N 40 MPC C14 C15 SING N N 41 MPC C14 C16 SING N N 42 MPC C14 H14 SING N N 43 MPC C15 H151 SING N N 44 MPC C15 H152 SING N N 45 MPC C15 H153 SING N N 46 MPC C16 H161 SING N N 47 MPC C16 H162 SING N N 48 MPC C16 H163 SING N N 49 MPC O1 P1 SING N N 50 MPC O2 P1 DOUB N N 51 MPC O3 P1 SING N N 52 MPC O3 H3 SING N N 53 # 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 MPC SMILES ACDLabs 10.04 "O=P(OC1CC(CCC1C(C)C)C)(O)CCCCCC" MPC SMILES_CANONICAL CACTVS 3.341 "CCCCCC[P@@](O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C" MPC SMILES CACTVS 3.341 "CCCCCC[P](O)(=O)O[CH]1C[CH](C)CC[CH]1C(C)C" MPC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC[P@](=O)(O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C" MPC SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCP(=O)(O)OC1CC(CCC1C(C)C)C" MPC InChI InChI 1.03 "InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1" MPC InChIKey InChI 1.03 WAVIZOVSJOXCKT-XHSDSOJGSA-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 MPC "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl hydrogen (S)-hexylphosphonate" MPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hexyl-[(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl]oxy-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 MPC "Create component" 1999-07-08 RCSB MPC "Modify descriptor" 2011-06-04 RCSB #