data_FPQ # _chem_comp.id FPQ _chem_comp.name "(2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H31 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-22 _chem_comp.pdbx_modified_date 2012-05-04 _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 390.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FPQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3VK5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 FPQ P P P 0 1 N N N 13.976 35.917 7.768 4.882 1.615 -1.242 P FPQ 1 FPQ C1 C1 C 0 1 N N N 15.800 38.775 12.337 0.942 -1.934 1.122 C1 FPQ 2 FPQ C2 C2 C 0 1 N N N 15.381 38.113 13.625 0.815 -3.210 0.330 C2 FPQ 3 FPQ C3 C3 C 0 1 N N N 14.780 38.772 14.651 -0.368 -3.642 -0.030 C3 FPQ 4 FPQ C4 C4 C 0 1 N N N 14.447 37.870 15.766 -0.490 -4.868 -0.897 C4 FPQ 5 FPQ C5 C5 C 0 1 N N N 14.426 40.231 14.737 -1.607 -2.912 0.422 C5 FPQ 6 FPQ C6 C6 C 0 1 N N N 15.533 41.049 15.484 -1.992 -1.864 -0.624 C6 FPQ 7 FPQ C7 C7 C 0 1 N N N 15.375 40.978 17.011 -3.231 -1.135 -0.171 C7 FPQ 8 FPQ C8 C8 C 0 1 N N N 16.301 40.424 17.857 -4.269 -1.053 -0.966 C8 FPQ 9 FPQ C9 C9 C 0 1 N N N 17.587 39.815 17.442 -4.178 -1.563 -2.381 C9 FPQ 10 FPQ CX CX C 0 1 N N N 13.104 37.138 10.006 2.731 1.145 0.273 CX FPQ 11 FPQ OX OX O 0 1 N N N 13.988 36.192 9.423 4.024 0.749 -0.190 OX FPQ 12 FPQ CY CY C 0 1 N N R 13.730 37.524 11.358 2.201 0.102 1.258 CY FPQ 13 FPQ OY OY O 0 1 N N N 14.923 38.184 11.180 1.996 -1.137 0.576 OY FPQ 14 FPQ CZ CZ C 0 1 N N N 12.688 38.273 12.148 3.201 -0.095 2.368 CZ FPQ 15 FPQ C10 C10 C 0 1 N N N 15.987 40.450 19.335 -5.556 -0.450 -0.464 C10 FPQ 16 FPQ C11 C11 C 0 1 N N N 16.052 39.093 20.031 -5.607 1.031 -0.845 C11 FPQ 17 FPQ C12 C12 C 0 1 N N N 14.968 38.154 19.584 -6.894 1.635 -0.343 C12 FPQ 18 FPQ C13 C13 C 0 1 N N N 15.121 36.892 19.073 -6.864 2.583 0.561 C13 FPQ 19 FPQ C14 C14 C 0 1 N N N 16.482 36.261 18.864 -5.544 3.057 1.112 C14 FPQ 20 FPQ C15 C15 C 0 1 N N N 13.903 36.134 18.675 -8.149 3.199 1.049 C15 FPQ 21 FPQ O1P O1P O 0 1 N N N 12.558 35.854 7.283 5.042 2.995 -0.731 O1P FPQ 22 FPQ O1Z O1Z O 0 1 N N N 11.898 37.550 12.843 3.476 0.913 3.211 O1Z FPQ 23 FPQ O2P O2P O 0 1 N N N 14.775 37.042 7.129 6.332 0.942 -1.434 O2P FPQ 24 FPQ O2Z O2Z O 0 1 N N N 12.670 39.545 12.126 3.756 -1.160 2.499 O2Z FPQ 25 FPQ O3P O3P O 0 1 N N N 14.655 34.551 7.671 4.115 1.652 -2.657 O3P FPQ 26 FPQ H1 H1 H 0 1 N N N 15.642 39.861 12.407 0.004 -1.380 1.072 H1 FPQ 27 FPQ H1A H1A H 0 1 N N N 16.863 38.571 12.141 1.168 -2.172 2.162 H1A FPQ 28 FPQ H2 H2 H 0 1 N N N 15.569 37.056 13.739 1.699 -3.768 0.060 H2 FPQ 29 FPQ H4 H4 H 0 1 N N N 13.964 38.444 16.571 -0.560 -5.754 -0.266 H4 FPQ 30 FPQ H4A H4A H 0 1 N N N 13.761 37.087 15.412 -1.385 -4.790 -1.514 H4A FPQ 31 FPQ H4B H4B H 0 1 N N N 15.367 37.405 16.149 0.387 -4.948 -1.539 H4B FPQ 32 FPQ H5 H5 H 0 1 N N N 14.312 40.631 13.719 -2.424 -3.624 0.542 H5 FPQ 33 FPQ H5A H5A H 0 1 N N N 13.476 40.336 15.281 -1.411 -2.420 1.375 H5A FPQ 34 FPQ H6 H6 H 0 1 N N N 16.518 40.644 15.210 -1.175 -1.153 -0.743 H6 FPQ 35 FPQ H6A H6A H 0 1 N N N 15.469 42.101 15.170 -2.187 -2.356 -1.577 H6A FPQ 36 FPQ H7 H7 H 0 1 N N N 14.477 41.391 17.446 -3.262 -0.680 0.807 H7 FPQ 37 FPQ H9 H9 H 0 1 N N N 18.125 39.453 18.330 -4.372 -2.635 -2.394 H9 FPQ 38 FPQ H9A H9A H 0 1 N N N 17.391 38.972 16.763 -4.916 -1.052 -2.999 H9A FPQ 39 FPQ H9B H9B H 0 1 N N N 18.199 40.568 16.924 -3.179 -1.369 -2.773 H9B FPQ 40 FPQ HX HX H 0 1 N N N 13.012 38.024 9.360 2.803 2.112 0.771 HX FPQ 41 FPQ HXA HXA H 0 1 N N N 12.111 36.690 10.158 2.050 1.222 -0.575 HXA FPQ 42 FPQ HY HY H 0 1 N N N 13.925 36.583 11.894 1.255 0.446 1.678 HY FPQ 43 FPQ H10 H10 H 0 1 N N N 16.708 41.120 19.826 -6.401 -0.970 -0.914 H10 FPQ 44 FPQ H10A H10A H 0 0 N N N 14.970 40.850 19.461 -5.604 -0.548 0.621 H10A FPQ 45 FPQ H11 H11 H 0 1 N N N 17.027 38.633 19.813 -4.762 1.551 -0.394 H11 FPQ 46 FPQ H11A H11A H 0 0 N N N 15.955 39.250 21.115 -5.558 1.129 -1.929 H11A FPQ 47 FPQ H12 H12 H 0 1 N N N 13.954 38.514 19.676 -7.840 1.285 -0.728 H12 FPQ 48 FPQ H14 H14 H 0 1 N N N 16.358 35.251 18.446 -5.120 3.808 0.444 H14 FPQ 49 FPQ H14A H14A H 0 0 N N N 17.068 36.877 18.166 -5.698 3.493 2.099 H14A FPQ 50 FPQ H14B H14B H 0 0 N N N 17.008 36.197 19.828 -4.858 2.213 1.190 H14B FPQ 51 FPQ H15 H15 H 0 1 N N N 14.195 35.147 18.287 -8.516 2.641 1.910 H15 FPQ 52 FPQ H15A H15A H 0 0 N N N 13.249 36.005 19.550 -7.969 4.235 1.337 H15A FPQ 53 FPQ H15B H15B H 0 0 N N N 13.364 36.690 17.894 -8.893 3.168 0.252 H15B FPQ 54 FPQ H1Z H1Z H 0 1 N N N 11.305 38.108 13.332 4.124 0.739 3.907 H1Z FPQ 55 FPQ H2P H2P H 0 1 N N N 14.222 37.518 6.521 6.904 1.413 -2.056 H2P FPQ 56 FPQ H3P H3P H 0 1 N N N 14.042 33.917 7.318 3.976 0.780 -3.052 H3P FPQ 57 # 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 FPQ P OX SING N N 1 FPQ P O1P DOUB N N 2 FPQ P O2P SING N N 3 FPQ P O3P SING N N 4 FPQ C1 C2 SING N N 5 FPQ C1 OY SING N N 6 FPQ C2 C3 DOUB N Z 7 FPQ C3 C4 SING N N 8 FPQ C3 C5 SING N N 9 FPQ C5 C6 SING N N 10 FPQ C6 C7 SING N N 11 FPQ C7 C8 DOUB N E 12 FPQ C8 C9 SING N N 13 FPQ C8 C10 SING N N 14 FPQ CX OX SING N N 15 FPQ CX CY SING N N 16 FPQ CY OY SING N N 17 FPQ CY CZ SING N N 18 FPQ CZ O1Z SING N N 19 FPQ CZ O2Z DOUB N N 20 FPQ C10 C11 SING N N 21 FPQ C11 C12 SING N N 22 FPQ C12 C13 DOUB N N 23 FPQ C13 C14 SING N N 24 FPQ C13 C15 SING N N 25 FPQ C1 H1 SING N N 26 FPQ C1 H1A SING N N 27 FPQ C2 H2 SING N N 28 FPQ C4 H4 SING N N 29 FPQ C4 H4A SING N N 30 FPQ C4 H4B SING N N 31 FPQ C5 H5 SING N N 32 FPQ C5 H5A SING N N 33 FPQ C6 H6 SING N N 34 FPQ C6 H6A SING N N 35 FPQ C7 H7 SING N N 36 FPQ C9 H9 SING N N 37 FPQ C9 H9A SING N N 38 FPQ C9 H9B SING N N 39 FPQ CX HX SING N N 40 FPQ CX HXA SING N N 41 FPQ CY HY SING N N 42 FPQ C10 H10 SING N N 43 FPQ C10 H10A SING N N 44 FPQ C11 H11 SING N N 45 FPQ C11 H11A SING N N 46 FPQ C12 H12 SING N N 47 FPQ C14 H14 SING N N 48 FPQ C14 H14A SING N N 49 FPQ C14 H14B SING N N 50 FPQ C15 H15 SING N N 51 FPQ C15 H15A SING N N 52 FPQ C15 H15B SING N N 53 FPQ O1Z H1Z SING N N 54 FPQ O2P H2P SING N N 55 FPQ O3P H3P SING N N 56 # 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 FPQ SMILES ACDLabs 12.01 "O=C(O)C(OC/C=C(/C)CC\C=C(/C)CC\C=C(/C)C)COP(=O)(O)O" FPQ InChI InChI 1.03 "InChI=1S/C18H31O7P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-24-17(18(19)20)13-25-26(21,22)23/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,19,20)(H2,21,22,23)/b15-9+,16-11-/t17-/m1/s1" FPQ InChIKey InChI 1.03 SLQQIKXGDCLCGX-XLGHFPRDSA-N FPQ SMILES_CANONICAL CACTVS 3.370 "CC(C)=CCCC(/C)=C/CCC(\C)=C/CO[C@H](CO[P](O)(O)=O)C(O)=O" FPQ SMILES CACTVS 3.370 "CC(C)=CCCC(C)=CCCC(C)=CCO[CH](CO[P](O)(O)=O)C(O)=O" FPQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=CCC/C(=C/CC/C(=C\CO[C@H](COP(=O)(O)O)C(=O)O)/C)/C)C" FPQ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=CCCC(=CCCC(=CCOC(COP(=O)(O)O)C(=O)O)C)C)C" # 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 FPQ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propanoic acid" FPQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-3-phosphonooxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic 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 FPQ "Create component" 2011-11-21 PDBJ #