data_PA8 # _chem_comp.id PA8 _chem_comp.name 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H36 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2004-08-02 _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 423.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PA8 _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 1U4T _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 PA8 O1 O1 O -1 1 N N N 10.819 27.899 11.040 0.760 3.765 -1.717 O1 PA8 1 PA8 O2 O2 O 0 1 N N N 12.953 29.151 11.296 -1.345 4.331 -0.446 O2 PA8 2 PA8 P1 P1 P 0 1 N N N 11.960 28.581 10.286 -0.597 3.220 -1.217 P1 PA8 3 PA8 O3 O3 O 0 1 N N N 11.393 29.725 9.437 -1.483 2.751 -2.477 O3 PA8 4 PA8 O4 O4 O 0 1 N N N 12.671 27.564 9.378 -0.345 1.965 -0.241 O4 PA8 5 PA8 C1 C1 C 0 1 N N N 12.120 27.598 8.032 0.540 2.414 0.788 C1 PA8 6 PA8 C2 C2 C 0 1 N N R 12.729 26.461 7.202 0.822 1.263 1.756 C2 PA8 7 PA8 C3 C3 C 0 1 N N N 11.682 25.779 6.316 -0.502 0.708 2.288 C3 PA8 8 PA8 O5 O5 O 0 1 N N N 10.954 24.829 7.125 -1.352 0.332 1.173 O5 PA8 9 PA8 C4 C4 C 0 1 N N N 9.889 24.158 6.395 -2.570 -0.183 1.401 C4 PA8 10 PA8 O6 O6 O 0 1 N N N 8.767 23.967 6.903 -2.960 -0.333 2.535 O6 PA8 11 PA8 C5 C5 C 0 1 N N N 10.251 23.703 4.976 -3.453 -0.573 0.244 C5 PA8 12 PA8 C6 C6 C 0 1 N N N 11.406 22.705 4.885 -4.776 -1.128 0.776 C6 PA8 13 PA8 C7 C7 C 0 1 N N N 10.919 21.286 4.625 -5.672 -1.524 -0.400 C7 PA8 14 PA8 C8 C8 C 0 1 N N N 11.727 20.602 3.556 -6.995 -2.079 0.132 C8 PA8 15 PA8 C9 C9 C 0 1 N N N 12.757 19.674 4.160 -7.891 -2.475 -1.043 C9 PA8 16 PA8 C10 C10 C 0 1 N N N 14.035 20.425 4.500 -9.214 -3.030 -0.511 C10 PA8 17 PA8 C11 C11 C 0 1 N N N 15.115 20.207 3.445 -10.110 -3.426 -1.686 C11 PA8 18 PA8 O7 O7 O 0 1 N N N 13.907 26.955 6.466 1.543 0.211 1.061 O7 PA8 19 PA8 C12 C12 C 0 1 N N N 14.810 25.981 5.803 2.885 0.222 1.036 C12 PA8 20 PA8 O8 O8 O 0 1 N N N 15.814 26.355 5.160 3.493 1.105 1.592 O8 PA8 21 PA8 C13 C13 C 0 1 N N N 14.497 24.500 5.962 3.633 -0.870 0.314 C13 PA8 22 PA8 C14 C14 C 0 1 N N N 15.756 23.639 6.126 5.138 -0.623 0.438 C14 PA8 23 PA8 C15 C15 C 0 1 N N N 15.493 22.384 6.960 5.898 -1.731 -0.295 C15 PA8 24 PA8 C16 C16 C 0 1 N N N 15.081 22.722 8.392 7.403 -1.485 -0.172 C16 PA8 25 PA8 C17 C17 C 0 1 N N N 13.632 22.326 8.674 8.162 -2.593 -0.904 C17 PA8 26 PA8 C18 C18 C 0 1 N N N 13.457 20.815 8.662 9.667 -2.346 -0.781 C18 PA8 27 PA8 C19 C19 C 0 1 N N N 12.568 20.378 7.521 10.427 -3.454 -1.513 C19 PA8 28 PA8 H1 H1 H 0 1 N N N 12.217 30.258 8.919 -1.610 3.530 -3.035 H1 PA8 29 PA8 H2 H2 H 0 1 N N N 11.013 27.519 8.083 0.078 3.239 1.330 H2 PA8 30 PA8 H3 H3 H 0 1 N N N 12.317 28.590 7.576 1.475 2.750 0.342 H3 PA8 31 PA8 H4 H4 H 0 1 N N N 13.125 25.671 7.857 1.424 1.627 2.588 H4 PA8 32 PA8 H5 H5 H 0 1 N N N 12.143 25.259 5.449 -1.002 1.471 2.885 H5 PA8 33 PA8 H6 H6 H 0 1 N N N 10.976 26.510 5.869 -0.306 -0.167 2.907 H6 PA8 34 PA8 H7 H7 H 0 1 N N N 9.353 23.260 4.497 -2.953 -1.336 -0.353 H7 PA8 35 PA8 H8 H8 H 0 1 N N N 10.495 24.595 4.361 -3.649 0.302 -0.375 H8 PA8 36 PA8 H9 H9 H 0 1 N N N 12.004 22.731 5.820 -4.580 -2.003 1.395 H9 PA8 37 PA8 H10 H10 H 0 1 N N N 12.111 23.012 4.085 -5.276 -0.365 1.373 H10 PA8 38 PA8 H11 H11 H 0 1 N N N 10.959 20.691 5.562 -5.172 -2.287 -0.996 H11 PA8 39 PA8 H12 H12 H 0 1 N N N 9.847 21.296 4.336 -5.868 -0.649 -1.019 H12 PA8 40 PA8 H13 H13 H 0 1 N N N 12.221 21.359 2.912 -7.495 -1.316 0.729 H13 PA8 41 PA8 H14 H14 H 0 1 N N N 11.055 20.039 2.876 -6.799 -2.954 0.751 H14 PA8 42 PA8 H15 H15 H 0 1 N N N 12.346 19.186 5.068 -7.391 -3.238 -1.640 H15 PA8 43 PA8 H16 H16 H 0 1 N N N 12.976 18.841 3.461 -8.087 -1.600 -1.662 H16 PA8 44 PA8 H17 H17 H 0 1 N N N 14.408 20.107 5.496 -9.714 -2.267 0.086 H17 PA8 45 PA8 H18 H18 H 0 1 N N N 13.821 21.510 4.606 -9.018 -3.905 0.108 H18 PA8 46 PA8 H19 H19 H 0 1 N N N 14.665 20.232 2.431 -9.610 -4.189 -2.283 H19 PA8 47 PA8 H20 H20 H 0 1 N N N 15.603 19.223 3.598 -11.052 -3.822 -1.307 H20 PA8 48 PA8 H21 H21 H 0 1 N N N 15.884 21.004 3.518 -10.305 -2.551 -2.305 H21 PA8 49 PA8 H22 H22 H 0 1 N N N 13.825 24.353 6.833 3.385 -1.834 0.757 H22 PA8 50 PA8 H23 H23 H 0 1 N N N 13.912 24.148 5.087 3.350 -0.869 -0.738 H23 PA8 51 PA8 H24 H24 H 0 1 N N N 16.565 24.239 6.594 5.386 0.341 -0.005 H24 PA8 52 PA8 H25 H25 H 0 1 N N N 16.150 23.352 5.129 5.421 -0.623 1.490 H25 PA8 53 PA8 H26 H26 H 0 1 N N N 14.709 21.765 6.477 5.650 -2.696 0.148 H26 PA8 54 PA8 H27 H27 H 0 1 N N N 16.401 21.742 6.971 5.615 -1.731 -1.348 H27 PA8 55 PA8 H28 H28 H 0 1 N N N 15.218 23.808 8.578 7.650 -0.520 -0.614 H28 PA8 56 PA8 H29 H29 H 0 1 N N N 15.759 22.217 9.112 7.686 -1.485 0.881 H29 PA8 57 PA8 H30 H30 H 0 1 N N N 13.306 22.737 9.652 7.915 -3.557 -0.461 H30 PA8 58 PA8 H31 H31 H 0 1 N N N 12.955 22.791 7.926 7.879 -2.592 -1.957 H31 PA8 59 PA8 H32 H32 H 0 1 N N N 13.030 20.469 9.627 9.915 -1.382 -1.224 H32 PA8 60 PA8 H33 H33 H 0 1 N N N 14.443 20.313 8.588 9.950 -2.346 0.272 H33 PA8 61 PA8 H34 H34 H 0 1 N N N 11.616 19.969 7.918 11.499 -3.279 -1.425 H34 PA8 62 PA8 H35 H35 H 0 1 N N N 13.076 19.592 6.923 10.179 -4.419 -1.070 H35 PA8 63 PA8 H36 H36 H 0 1 N N N 12.341 21.242 6.863 10.144 -3.454 -2.566 H36 PA8 64 # 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 PA8 O1 P1 SING N N 1 PA8 O2 P1 DOUB N N 2 PA8 P1 O3 SING N N 3 PA8 P1 O4 SING N N 4 PA8 O3 H1 SING N N 5 PA8 O4 C1 SING N N 6 PA8 C1 C2 SING N N 7 PA8 C1 H2 SING N N 8 PA8 C1 H3 SING N N 9 PA8 C2 C3 SING N N 10 PA8 C2 O7 SING N N 11 PA8 C2 H4 SING N N 12 PA8 C3 O5 SING N N 13 PA8 C3 H5 SING N N 14 PA8 C3 H6 SING N N 15 PA8 O5 C4 SING N N 16 PA8 C4 O6 DOUB N N 17 PA8 C4 C5 SING N N 18 PA8 C5 C6 SING N N 19 PA8 C5 H7 SING N N 20 PA8 C5 H8 SING N N 21 PA8 C6 C7 SING N N 22 PA8 C6 H9 SING N N 23 PA8 C6 H10 SING N N 24 PA8 C7 C8 SING N N 25 PA8 C7 H11 SING N N 26 PA8 C7 H12 SING N N 27 PA8 C8 C9 SING N N 28 PA8 C8 H13 SING N N 29 PA8 C8 H14 SING N N 30 PA8 C9 C10 SING N N 31 PA8 C9 H15 SING N N 32 PA8 C9 H16 SING N N 33 PA8 C10 C11 SING N N 34 PA8 C10 H17 SING N N 35 PA8 C10 H18 SING N N 36 PA8 C11 H19 SING N N 37 PA8 C11 H20 SING N N 38 PA8 C11 H21 SING N N 39 PA8 O7 C12 SING N N 40 PA8 C12 O8 DOUB N N 41 PA8 C12 C13 SING N N 42 PA8 C13 C14 SING N N 43 PA8 C13 H22 SING N N 44 PA8 C13 H23 SING N N 45 PA8 C14 C15 SING N N 46 PA8 C14 H24 SING N N 47 PA8 C14 H25 SING N N 48 PA8 C15 C16 SING N N 49 PA8 C15 H26 SING N N 50 PA8 C15 H27 SING N N 51 PA8 C16 C17 SING N N 52 PA8 C16 H28 SING N N 53 PA8 C16 H29 SING N N 54 PA8 C17 C18 SING N N 55 PA8 C17 H30 SING N N 56 PA8 C17 H31 SING N N 57 PA8 C18 C19 SING N N 58 PA8 C18 H32 SING N N 59 PA8 C18 H33 SING N N 60 PA8 C19 H34 SING N N 61 PA8 C19 H35 SING N N 62 PA8 C19 H36 SING N N 63 # 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 PA8 SMILES ACDLabs 10.04 "O=P([O-])(O)OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC" PA8 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=O)CCCCCCC" PA8 SMILES CACTVS 3.341 "CCCCCCCC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCCCCC" PA8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCC" PA8 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCC" PA8 InChI InChI 1.03 "InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/p-1/t17-/m1/s1" PA8 InChIKey InChI 1.03 XYSBQYUENLDGMI-QGZVFWFLSA-M # 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 PA8 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2,3-bis(octanoyloxy)propyl hydrogen phosphate" PA8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2,3-di(octanoyloxy)propyl] hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PA8 "Create component" 2004-08-02 RCSB PA8 "Modify descriptor" 2011-06-04 RCSB #