data_PC8 # _chem_comp.id PC8 _chem_comp.name 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H49 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2004-07-27 _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 510.622 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PC8 _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 1TAJ _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 PC8 O1 O1 O 0 1 N N N 11.093 28.044 11.087 1.105 3.082 -2.105 O1 PC8 1 PC8 O2 O2 O 0 1 N N N 13.362 29.208 10.815 -0.883 3.409 -0.584 O2 PC8 2 PC8 P1 P1 P 0 1 N N R 12.065 28.778 10.257 0.306 2.557 -0.809 P1 PC8 3 PC8 O3 O3 O 0 1 N N N 11.363 30.089 9.685 1.269 2.628 0.479 O3 PC8 4 PC8 C1 C1 C 0 1 N N N 11.028 30.185 8.308 1.552 4.009 0.708 C1 PC8 5 PC8 C2 C2 C 0 1 N N N 9.747 29.375 7.948 2.468 4.148 1.926 C2 PC8 6 PC8 N1 N1 N 1 1 N N N 9.552 29.008 6.495 3.779 3.560 1.622 N1 PC8 7 PC8 C3 C3 C 0 1 N N N 9.983 30.114 5.589 4.318 4.170 0.399 C3 PC8 8 PC8 C4 C4 C 0 1 N N N 8.098 28.752 6.270 4.699 3.810 2.740 C4 PC8 9 PC8 C5 C5 C 0 1 N N N 10.305 27.764 6.153 3.632 2.112 1.423 C5 PC8 10 PC8 O4 O4 O 0 1 N N N 12.348 27.933 8.927 -0.161 1.035 -1.047 O4 PC8 11 PC8 C6 C6 C 0 1 N N N 12.013 26.557 8.829 -1.100 1.054 -2.124 C6 PC8 12 PC8 C7 C7 C 0 1 N N R 12.782 25.790 7.724 -1.586 -0.369 -2.403 C7 PC8 13 PC8 C8 C8 C 0 1 N N N 14.018 25.064 8.281 -0.382 -1.278 -2.660 C8 PC8 14 PC8 O5 O5 O 0 1 N N N 13.735 23.718 8.633 0.538 -1.190 -1.540 O5 PC8 15 PC8 C9 C9 C 0 1 N N N 13.470 22.388 8.620 1.673 -1.906 -1.547 C9 PC8 16 PC8 O6 O6 O 0 1 N N N 13.414 22.818 9.795 1.929 -2.625 -2.484 O6 PC8 17 PC8 C10 C10 C 0 1 N N N 14.004 20.972 8.392 2.629 -1.815 -0.385 C10 PC8 18 PC8 C11 C11 C 0 1 N N N 15.397 20.950 7.733 3.832 -2.724 -0.641 C11 PC8 19 PC8 C12 C12 C 0 1 N N N 15.590 22.052 6.669 4.802 -2.630 0.538 C12 PC8 20 PC8 C13 C13 C 0 1 N N N 15.653 21.526 5.221 6.006 -3.539 0.281 C13 PC8 21 PC8 C14 C14 C 0 1 N N N 15.625 22.634 4.150 6.976 -3.446 1.461 C14 PC8 22 PC8 C15 C15 C 0 1 N N N 16.661 23.737 4.443 8.180 -4.355 1.204 C15 PC8 23 PC8 C16 C16 C 0 1 N N N 16.008 25.014 4.988 9.150 -4.262 2.384 C16 PC8 24 PC8 O7 O7 O 0 1 N N N 11.923 24.885 7.032 -2.328 -0.861 -1.256 O7 PC8 25 PC8 C17 C17 C 0 1 N N N 11.426 24.371 5.875 -3.653 -0.663 -1.179 C17 PC8 26 PC8 O8 O8 O 0 1 N N N 11.268 23.646 6.885 -4.229 -0.077 -2.064 O8 PC8 27 PC8 C18 C18 C 0 1 N N N 10.475 24.151 4.694 -4.423 -1.174 0.012 C18 PC8 28 PC8 C19 C19 C 0 1 N N N 9.597 22.895 4.844 -5.903 -0.820 -0.148 C19 PC8 29 PC8 C20 C20 C 0 1 N N N 10.206 21.634 4.194 -6.685 -1.337 1.061 C20 PC8 30 PC8 C21 C21 C 0 1 N N N 11.483 21.124 4.895 -8.165 -0.983 0.902 C21 PC8 31 PC8 C22 C22 C 0 1 N N N 11.823 19.654 4.573 -8.946 -1.501 2.111 C22 PC8 32 PC8 C23 C23 C 0 1 N N N 12.333 19.482 3.130 -10.426 -1.147 1.951 C23 PC8 33 PC8 C24 C24 C 0 1 N N N 13.846 19.714 3.019 -11.208 -1.665 3.160 C24 PC8 34 PC8 H1P H1P H 0 1 N N N 10.258 27.767 10.728 1.870 2.501 -2.216 H1P PC8 35 PC8 H1 H1 H 0 1 N N N 11.858 29.854 7.682 2.047 4.428 -0.168 H1 PC8 36 PC8 H2 H2 H 0 1 N N N 10.842 31.236 8.092 0.621 4.546 0.890 H2 PC8 37 PC8 H3 H3 H 0 1 N N N 8.888 29.959 8.286 2.590 5.203 2.170 H3 PC8 38 PC8 H4 H4 H 0 1 N N N 9.759 28.458 8.541 2.024 3.627 2.775 H4 PC8 39 PC8 H5 H5 H 0 1 N N N 9.453 31.036 5.836 4.427 5.244 0.546 H5 PC8 40 PC8 H6 H6 H 0 1 N N N 9.776 29.860 4.548 5.291 3.733 0.174 H6 PC8 41 PC8 H7 H7 H 0 1 N N N 11.055 30.294 5.687 3.635 3.984 -0.430 H7 PC8 42 PC8 H8 H8 H 0 1 N N N 7.953 28.127 5.386 5.672 3.374 2.514 H8 PC8 43 PC8 H9 H9 H 0 1 N N N 7.565 29.693 6.120 4.808 4.884 2.887 H9 PC8 44 PC8 H10 H10 H 0 1 N N N 7.659 28.241 7.130 4.299 3.357 3.647 H10 PC8 45 PC8 H11 H11 H 0 1 N N N 10.058 27.432 5.143 3.113 1.925 0.484 H11 PC8 46 PC8 H12 H12 H 0 1 N N N 10.050 26.959 6.846 4.618 1.647 1.392 H12 PC8 47 PC8 H13 H13 H 0 1 N N N 11.380 27.941 6.208 3.057 1.688 2.247 H13 PC8 48 PC8 H14 H14 H 0 1 N N N 12.172 26.062 9.787 -0.620 1.456 -3.017 H14 PC8 49 PC8 H15 H15 H 0 1 N N N 10.947 26.506 8.616 -1.949 1.682 -1.854 H15 PC8 50 PC8 H16 H16 H 0 1 N N N 13.142 26.517 6.998 -2.233 -0.367 -3.280 H16 PC8 51 PC8 H17 H17 H 0 1 N N N 14.378 25.591 9.164 0.123 -0.962 -3.572 H17 PC8 52 PC8 H18 H18 H 0 1 N N N 14.807 25.073 7.528 -0.722 -2.308 -2.770 H18 PC8 53 PC8 H19 H19 H 0 1 N N N 14.075 20.483 9.364 2.123 -2.130 0.528 H19 PC8 54 PC8 H20 H20 H 0 1 N N N 13.299 20.401 7.784 2.968 -0.785 -0.274 H20 PC8 55 PC8 H21 H21 H 0 1 N N N 15.528 19.977 7.255 4.338 -2.408 -1.554 H21 PC8 56 PC8 H22 H22 H 0 1 N N N 16.154 21.045 8.511 3.493 -3.753 -0.752 H22 PC8 57 PC8 H23 H23 H 0 1 N N N 14.752 22.749 6.738 4.297 -2.946 1.450 H23 PC8 58 PC8 H24 H24 H 0 1 N N N 16.503 22.611 6.876 5.142 -1.600 0.649 H24 PC8 59 PC8 H25 H25 H 0 1 N N N 14.792 20.874 5.068 6.512 -3.223 -0.631 H25 PC8 60 PC8 H26 H26 H 0 1 N N N 16.554 20.921 5.099 5.667 -4.569 0.171 H26 PC8 61 PC8 H27 H27 H 0 1 N N N 15.838 22.194 3.173 6.470 -3.762 2.373 H27 PC8 62 PC8 H28 H28 H 0 1 N N N 14.631 23.083 4.120 7.316 -2.416 1.571 H28 PC8 63 PC8 H29 H29 H 0 1 N N N 17.198 23.983 3.526 8.686 -4.039 0.292 H29 PC8 64 PC8 H30 H30 H 0 1 N N N 17.381 23.371 5.178 7.840 -5.385 1.094 H30 PC8 65 PC8 H31 H31 H 0 1 N N N 15.083 24.769 5.512 9.490 -3.232 2.494 H31 PC8 66 PC8 H32 H32 H 0 1 N N N 15.777 25.686 4.160 8.644 -4.578 3.296 H32 PC8 67 PC8 H33 H33 H 0 1 N N N 16.691 25.522 5.672 10.008 -4.909 2.201 H33 PC8 68 PC8 H34 H34 H 0 1 N N N 9.826 25.022 4.612 -4.314 -2.256 0.079 H34 PC8 69 PC8 H35 H35 H 0 1 N N N 11.043 24.073 3.764 -4.035 -0.712 0.920 H35 PC8 70 PC8 H36 H36 H 0 1 N N N 8.631 23.106 4.383 -6.013 0.263 -0.215 H36 PC8 71 PC8 H37 H37 H 0 1 N N N 9.423 22.709 5.902 -6.291 -1.281 -1.056 H37 PC8 72 PC8 H38 H38 H 0 1 N N N 9.462 20.835 4.175 -6.575 -2.420 1.128 H38 PC8 73 PC8 H39 H39 H 0 1 N N N 10.468 21.865 3.161 -6.297 -0.876 1.969 H39 PC8 74 PC8 H40 H40 H 0 1 N N N 11.378 21.248 5.974 -8.274 0.099 0.835 H40 PC8 75 PC8 H41 H41 H 0 1 N N N 12.314 21.749 4.566 -8.553 -1.445 -0.007 H41 PC8 76 PC8 H42 H42 H 0 1 N N N 12.589 19.296 5.264 -8.837 -2.584 2.177 H42 PC8 77 PC8 H43 H43 H 0 1 N N N 10.925 19.046 4.708 -8.558 -1.040 3.019 H43 PC8 78 PC8 H44 H44 H 0 1 N N N 11.818 20.189 2.478 -10.536 -0.065 1.884 H44 PC8 79 PC8 H45 H45 H 0 1 N N N 12.112 18.472 2.783 -10.814 -1.608 1.043 H45 PC8 80 PC8 H46 H46 H 0 1 N N N 14.077 20.773 3.130 -11.099 -2.747 3.227 H46 PC8 81 PC8 H47 H47 H 0 1 N N N 14.197 19.375 2.044 -10.820 -1.204 4.068 H47 PC8 82 PC8 H48 H48 H 0 1 N N N 14.369 19.153 3.797 -12.262 -1.413 3.046 H48 PC8 83 # 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 PC8 O1 P1 SING N N 1 PC8 O1 H1P SING N N 2 PC8 O2 P1 DOUB N N 3 PC8 P1 O3 SING N N 4 PC8 P1 O4 SING N N 5 PC8 O3 C1 SING N N 6 PC8 C1 C2 SING N N 7 PC8 C1 H1 SING N N 8 PC8 C1 H2 SING N N 9 PC8 C2 N1 SING N N 10 PC8 C2 H3 SING N N 11 PC8 C2 H4 SING N N 12 PC8 N1 C3 SING N N 13 PC8 N1 C4 SING N N 14 PC8 N1 C5 SING N N 15 PC8 C3 H5 SING N N 16 PC8 C3 H6 SING N N 17 PC8 C3 H7 SING N N 18 PC8 C4 H8 SING N N 19 PC8 C4 H9 SING N N 20 PC8 C4 H10 SING N N 21 PC8 C5 H11 SING N N 22 PC8 C5 H12 SING N N 23 PC8 C5 H13 SING N N 24 PC8 O4 C6 SING N N 25 PC8 C6 C7 SING N N 26 PC8 C6 H14 SING N N 27 PC8 C6 H15 SING N N 28 PC8 C7 C8 SING N N 29 PC8 C7 O7 SING N N 30 PC8 C7 H16 SING N N 31 PC8 C8 O5 SING N N 32 PC8 C8 H17 SING N N 33 PC8 C8 H18 SING N N 34 PC8 O5 C9 SING N N 35 PC8 C9 O6 DOUB N N 36 PC8 C9 C10 SING N N 37 PC8 C10 C11 SING N N 38 PC8 C10 H19 SING N N 39 PC8 C10 H20 SING N N 40 PC8 C11 C12 SING N N 41 PC8 C11 H21 SING N N 42 PC8 C11 H22 SING N N 43 PC8 C12 C13 SING N N 44 PC8 C12 H23 SING N N 45 PC8 C12 H24 SING N N 46 PC8 C13 C14 SING N N 47 PC8 C13 H25 SING N N 48 PC8 C13 H26 SING N N 49 PC8 C14 C15 SING N N 50 PC8 C14 H27 SING N N 51 PC8 C14 H28 SING N N 52 PC8 C15 C16 SING N N 53 PC8 C15 H29 SING N N 54 PC8 C15 H30 SING N N 55 PC8 C16 H31 SING N N 56 PC8 C16 H32 SING N N 57 PC8 C16 H33 SING N N 58 PC8 O7 C17 SING N N 59 PC8 C17 O8 DOUB N N 60 PC8 C17 C18 SING N N 61 PC8 C18 C19 SING N N 62 PC8 C18 H34 SING N N 63 PC8 C18 H35 SING N N 64 PC8 C19 C20 SING N N 65 PC8 C19 H36 SING N N 66 PC8 C19 H37 SING N N 67 PC8 C20 C21 SING N N 68 PC8 C20 H38 SING N N 69 PC8 C20 H39 SING N N 70 PC8 C21 C22 SING N N 71 PC8 C21 H40 SING N N 72 PC8 C21 H41 SING N N 73 PC8 C22 C23 SING N N 74 PC8 C22 H42 SING N N 75 PC8 C22 H43 SING N N 76 PC8 C23 C24 SING N N 77 PC8 C23 H44 SING N N 78 PC8 C23 H45 SING N N 79 PC8 C24 H46 SING N N 80 PC8 C24 H47 SING N N 81 PC8 C24 H48 SING N N 82 # 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 PC8 SMILES ACDLabs 10.04 "O=C(OCC(OC(=O)CCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC" PC8 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC" PC8 SMILES CACTVS 3.341 "CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC" PC8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC" PC8 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC" PC8 InChI InChI 1.03 "InChI=1S/C24H48NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1" PC8 InChIKey InChI 1.03 YHIXRNNWDBPKPW-JOCHJYFZSA-O # 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 PC8 "SYSTEMATIC NAME" ACDLabs 10.04 "(4R,7R)-4-hydroxy-N,N,N-trimethyl-7-(octanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptadecan-1-aminium 4-oxide" PC8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PC8 "Create component" 2004-07-27 RCSB PC8 "Modify descriptor" 2011-06-04 RCSB #