data_LPX # _chem_comp.id LPX _chem_comp.name "(2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H44 N O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-01 _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 453.550 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LPX _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 3CX9 _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 LPX O7 O7 O 0 1 N N N 43.944 1.984 30.459 1.449 -1.514 -0.014 O7 LPX 1 LPX C6 C6 C 0 1 N N N 44.892 1.239 30.334 1.554 -0.315 -0.113 C6 LPX 2 LPX O6 O6 O 0 1 N N N 46.149 1.765 29.782 2.771 0.249 -0.185 O6 LPX 3 LPX C5 C5 C 0 1 N N N 46.838 2.904 30.343 3.915 -0.645 -0.138 C5 LPX 4 LPX C4 C4 C 0 1 N N S 47.621 2.522 31.618 5.204 0.173 -0.232 C4 LPX 5 LPX O5 O5 O 0 1 N N N 47.952 3.693 32.399 5.273 0.808 -1.510 O5 LPX 6 LPX C3 C3 C 0 1 N N N 48.867 1.659 31.330 6.409 -0.754 -0.057 C3 LPX 7 LPX O1 O1 O 0 1 N N N 49.512 2.037 30.107 7.608 0.024 -0.029 O1 LPX 8 LPX P1 P1 P 0 1 N N R 50.566 3.283 30.013 9.071 -0.626 0.143 P1 LPX 9 LPX O3 O3 O 0 1 N N N 51.344 3.364 31.323 9.187 -1.311 1.595 O3 LPX 10 LPX O2 O2 O 0 1 N N N 49.672 4.634 29.832 10.189 0.523 0.000 O2 LPX 11 LPX C1 C1 C 0 1 N N N 49.741 5.719 30.763 11.592 0.249 0.001 C1 LPX 12 LPX C2 C2 C 0 1 N N N 50.281 6.996 30.125 12.367 1.559 -0.152 C2 LPX 13 LPX N1 N1 N 0 1 N N N 50.460 7.968 31.206 12.136 2.405 1.027 N1 LPX 14 LPX O4 O4 O 0 1 N N N 51.327 3.125 28.714 9.281 -1.651 -0.904 O4 LPX 15 LPX C7 C7 C 0 1 N N N 44.711 -0.202 30.750 0.320 0.549 -0.162 C7 LPX 16 LPX C8 C8 C 0 1 N N N 44.661 -0.362 32.273 -0.925 -0.335 -0.069 C8 LPX 17 LPX C9 C9 C 0 1 N N N 43.738 0.615 33.019 -2.178 0.541 -0.119 C9 LPX 18 LPX C10 C10 C 0 1 N N N 44.160 0.849 34.485 -3.423 -0.343 -0.026 C10 LPX 19 LPX C11 C11 C 0 1 N N N 44.917 2.172 34.695 -4.676 0.534 -0.075 C11 LPX 20 LPX C12 C12 C 0 1 N N N 44.223 3.140 35.645 -5.921 -0.350 0.017 C12 LPX 21 LPX C13 C13 C 0 1 N N N 44.323 4.537 35.062 -7.174 0.526 -0.032 C13 LPX 22 LPX C14 C14 C 0 1 N N N 45.036 5.455 36.029 -8.419 -0.358 0.060 C14 LPX 23 LPX C15 C15 C 0 1 N N N 44.173 6.640 36.453 -9.672 0.519 0.011 C15 LPX 24 LPX C16 C16 C 0 1 N N N 44.658 7.254 37.769 -10.917 -0.365 0.103 C16 LPX 25 LPX C17 C17 C 0 1 N N N 46.152 7.011 38.037 -12.170 0.512 0.054 C17 LPX 26 LPX C18 C18 C 0 1 N N N 46.792 8.041 38.960 -13.415 -0.373 0.147 C18 LPX 27 LPX C19 C19 C 0 1 N N N 48.272 7.726 39.177 -14.668 0.504 0.097 C19 LPX 28 LPX C20 C20 C 0 1 N N N 49.162 7.864 37.929 -15.913 -0.380 0.190 C20 LPX 29 LPX C21 C21 C 0 1 N N N 50.469 7.075 37.990 -17.166 0.496 0.140 C21 LPX 30 LPX H5 H5 H 0 1 N N N 47.546 3.293 29.596 3.904 -1.200 0.800 H5 LPX 31 LPX H5A H5A H 0 1 N N N 46.089 3.663 30.612 3.865 -1.343 -0.974 H5A LPX 32 LPX H4 H4 H 0 1 N N N 46.949 1.890 32.217 5.212 0.930 0.552 H4 LPX 33 LPX HO5 HO5 H 0 1 N N N 48.025 3.453 33.315 5.271 0.193 -2.256 HO5 LPX 34 LPX H3 H3 H 0 1 N N N 49.581 1.785 32.157 6.311 -1.305 0.878 H3 LPX 35 LPX H3A H3A H 0 1 N N N 48.542 0.612 31.235 6.451 -1.456 -0.890 H3A LPX 36 LPX HO3 HO3 H 0 1 N N N 52.276 3.381 31.138 9.060 -0.697 2.331 HO3 LPX 37 LPX H1 H1 H 0 1 N N N 48.728 5.919 31.143 11.868 -0.229 0.940 H1 LPX 38 LPX H1A H1A H 0 1 N N N 50.428 5.428 31.571 11.832 -0.414 -0.830 H1A LPX 39 LPX H2 H2 H 0 1 N N N 51.241 6.798 29.626 13.432 1.343 -0.241 H2 LPX 40 LPX H2A H2A H 0 1 N N N 49.586 7.379 29.363 12.026 2.081 -1.046 H2A LPX 41 LPX HN1 HN1 H 0 1 N N N 50.501 7.489 32.083 12.638 3.277 0.951 HN1 LPX 42 LPX HN1A HN1A H 0 0 N N N 51.311 8.473 31.062 11.150 2.567 1.169 HN1A LPX 43 LPX H7 H7 H 0 1 N N N 43.766 -0.573 30.327 0.333 1.248 0.674 H7 LPX 44 LPX H7A H7A H 0 1 N N N 45.573 -0.774 30.377 0.303 1.105 -1.099 H7A LPX 45 LPX H8 H8 H 0 1 N N N 44.303 -1.380 32.485 -0.937 -1.034 -0.905 H8 LPX 46 LPX H8A H8A H 0 1 N N N 45.679 -0.151 32.633 -0.907 -0.891 0.869 H8A LPX 47 LPX H9 H9 H 0 1 N N N 43.763 1.582 32.495 -2.165 1.241 0.718 H9 LPX 48 LPX H9A H9A H 0 1 N N N 42.731 0.172 33.033 -2.195 1.097 -1.056 H9A LPX 49 LPX H10 H10 H 0 1 N N N 43.252 0.870 35.105 -3.435 -1.042 -0.862 H10 LPX 50 LPX H10A H10A H 0 0 N N N 44.842 0.032 34.765 -3.405 -0.898 0.912 H10A LPX 51 LPX H11 H11 H 0 1 N N N 45.906 1.935 35.115 -4.663 1.233 0.761 H11 LPX 52 LPX H11A H11A H 0 0 N N N 44.972 2.669 33.715 -4.694 1.089 -1.013 H11A LPX 53 LPX H12 H12 H 0 1 N N N 43.166 2.858 35.759 -5.933 -1.049 -0.819 H12 LPX 54 LPX H12A H12A H 0 0 N N N 44.704 3.108 36.634 -5.903 -0.906 0.955 H12A LPX 55 LPX H13 H13 H 0 1 N N N 44.886 4.497 34.118 -7.162 1.225 0.804 H13 LPX 56 LPX H13A H13A H 0 0 N N N 43.310 4.924 34.879 -7.192 1.082 -0.970 H13A LPX 57 LPX H14 H14 H 0 1 N N N 45.301 4.878 36.927 -8.431 -1.057 -0.776 H14 LPX 58 LPX H14A H14A H 0 0 N N N 45.927 5.853 35.520 -8.401 -0.913 0.998 H14A LPX 59 LPX H15 H15 H 0 1 N N N 44.218 7.408 35.667 -9.660 1.218 0.847 H15 LPX 60 LPX H15A H15A H 0 0 N N N 43.144 6.280 36.601 -9.690 1.074 -0.927 H15A LPX 61 LPX H16 H16 H 0 1 N N N 44.488 8.340 37.725 -10.929 -1.064 -0.733 H16 LPX 62 LPX H16A H16A H 0 0 N N N 44.096 6.773 38.583 -10.899 -0.921 1.041 H16A LPX 63 LPX H17 H17 H 0 1 N N N 46.256 6.022 38.507 -12.158 1.211 0.890 H17 LPX 64 LPX H17A H17A H 0 0 N N N 46.668 7.084 37.068 -12.188 1.067 -0.884 H17A LPX 65 LPX H18 H18 H 0 1 N N N 46.700 9.038 38.505 -13.428 -1.072 -0.690 H18 LPX 66 LPX H18A H18A H 0 0 N N N 46.278 8.014 39.932 -13.397 -0.928 1.084 H18A LPX 67 LPX H19 H19 H 0 1 N N N 48.653 8.425 39.936 -14.656 1.203 0.933 H19 LPX 68 LPX H19A H19A H 0 0 N N N 48.322 6.668 39.475 -14.686 1.059 -0.841 H19A LPX 69 LPX H20 H20 H 0 1 N N N 48.588 7.498 37.065 -15.926 -1.079 -0.647 H20 LPX 70 LPX H20A H20A H 0 0 N N N 49.439 8.926 37.855 -15.896 -0.936 1.127 H20A LPX 71 LPX H21 H21 H 0 1 N N N 50.831 6.885 36.969 -18.053 -0.133 0.206 H21 LPX 72 LPX H21A H21A H 0 0 N N N 51.222 7.655 38.544 -17.154 1.196 0.976 H21A LPX 73 LPX H21B H21B H 0 0 N N N 50.295 6.117 38.501 -17.184 1.052 -0.798 H21B LPX 74 # 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 LPX O7 C6 DOUB N N 1 LPX C6 O6 SING N N 2 LPX C6 C7 SING N N 3 LPX O6 C5 SING N N 4 LPX C5 C4 SING N N 5 LPX C4 O5 SING N N 6 LPX C4 C3 SING N N 7 LPX C3 O1 SING N N 8 LPX O1 P1 SING N N 9 LPX P1 O3 SING N N 10 LPX P1 O2 SING N N 11 LPX P1 O4 DOUB N N 12 LPX O2 C1 SING N N 13 LPX C1 C2 SING N N 14 LPX C2 N1 SING N N 15 LPX C7 C8 SING N N 16 LPX C8 C9 SING N N 17 LPX C9 C10 SING N N 18 LPX C10 C11 SING N N 19 LPX C11 C12 SING N N 20 LPX C12 C13 SING N N 21 LPX C13 C14 SING N N 22 LPX C14 C15 SING N N 23 LPX C15 C16 SING N N 24 LPX C16 C17 SING N N 25 LPX C17 C18 SING N N 26 LPX C18 C19 SING N N 27 LPX C19 C20 SING N N 28 LPX C20 C21 SING N N 29 LPX C5 H5 SING N N 30 LPX C5 H5A SING N N 31 LPX C4 H4 SING N N 32 LPX O5 HO5 SING N N 33 LPX C3 H3 SING N N 34 LPX C3 H3A SING N N 35 LPX O3 HO3 SING N N 36 LPX C1 H1 SING N N 37 LPX C1 H1A SING N N 38 LPX C2 H2 SING N N 39 LPX C2 H2A SING N N 40 LPX N1 HN1 SING N N 41 LPX N1 HN1A SING N N 42 LPX C7 H7 SING N N 43 LPX C7 H7A SING N N 44 LPX C8 H8 SING N N 45 LPX C8 H8A SING N N 46 LPX C9 H9 SING N N 47 LPX C9 H9A SING N N 48 LPX C10 H10 SING N N 49 LPX C10 H10A SING N N 50 LPX C11 H11 SING N N 51 LPX C11 H11A SING N N 52 LPX C12 H12 SING N N 53 LPX C12 H12A SING N N 54 LPX C13 H13 SING N N 55 LPX C13 H13A SING N N 56 LPX C14 H14 SING N N 57 LPX C14 H14A SING N N 58 LPX C15 H15 SING N N 59 LPX C15 H15A SING N N 60 LPX C16 H16 SING N N 61 LPX C16 H16A SING N N 62 LPX C17 H17 SING N N 63 LPX C17 H17A SING N N 64 LPX C18 H18 SING N N 65 LPX C18 H18A SING N N 66 LPX C19 H19 SING N N 67 LPX C19 H19A SING N N 68 LPX C20 H20 SING N N 69 LPX C20 H20A SING N N 70 LPX C21 H21 SING N N 71 LPX C21 H21A SING N N 72 LPX C21 H21B SING N N 73 # 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 LPX SMILES ACDLabs 10.04 "O=C(OCC(O)COP(=O)(OCCN)O)CCCCCCCCCCCCCCC" LPX SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](O)(=O)OCCN" LPX SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCCN" LPX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)O" LPX SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O" LPX InChI InChI 1.03 "InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m0/s1" LPX InChIKey InChI 1.03 YVYMBNSKXOXSKW-FQEVSTJZSA-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 LPX "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate" LPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-3-(2-aminoethoxy-hydroxy-phosphoryl)oxy-2-hydroxy-propyl] hexadecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LPX "Create component" 2008-05-01 PDBJ LPX "Modify descriptor" 2011-06-04 RCSB #