data_LP3 # _chem_comp.id LP3 _chem_comp.name "(7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H55 N O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2005-08-10 _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 QEH _chem_comp.formula_weight 524.691 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LP3 _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 2AG4 _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 LP3 C1 C1 C 0 1 N N N -4.391 25.855 47.877 -6.413 0.497 0.064 C1 LP3 1 LP3 C2 C2 C 0 1 N N R -5.245 24.672 47.390 -5.159 -0.373 -0.046 C2 LP3 2 LP3 C3 C3 C 0 1 N N N -5.612 24.813 45.882 -3.918 0.491 0.183 C3 LP3 3 LP3 C4 C4 C 0 1 N N N -5.635 29.331 48.300 -11.235 0.856 -0.578 C4 LP3 4 LP3 C5 C5 C 0 1 N N N -5.835 30.691 49.047 -12.529 0.175 -1.028 C5 LP3 5 LP3 C6 C6 C 0 1 N N N -7.400 31.877 47.563 -13.002 -0.220 1.290 C6 LP3 6 LP3 C7 C7 C 0 1 N N N -7.326 32.450 49.870 -14.228 -1.398 -0.402 C7 LP3 7 LP3 C8 C8 C 0 1 N N N -8.311 30.407 49.242 -11.916 -1.913 -0.018 C8 LP3 8 LP3 C11 C11 C 0 1 N N N -6.023 22.748 44.425 -1.511 0.246 0.106 C11 LP3 9 LP3 C12 C12 C 0 1 N N N -7.555 22.950 44.593 -0.273 -0.583 -0.123 C12 LP3 10 LP3 C13 C13 C 0 1 N N N -8.367 23.007 43.298 0.969 0.281 0.106 C13 LP3 11 LP3 C14 C14 C 0 1 N N N -9.119 21.710 43.018 2.225 -0.560 -0.127 C14 LP3 12 LP3 C15 C15 C 0 1 N N N -10.283 21.914 42.084 3.467 0.304 0.101 C15 LP3 13 LP3 C16 C16 C 0 1 N N N -10.485 20.728 41.173 4.724 -0.537 -0.132 C16 LP3 14 LP3 C17 C17 C 0 1 N N N -11.667 20.967 40.245 5.965 0.327 0.097 C17 LP3 15 LP3 C18 C18 C 0 1 N N N -12.288 19.662 39.774 7.222 -0.514 -0.136 C18 LP3 16 LP3 C19 C19 C 0 1 N N N -13.494 19.906 38.875 8.464 0.350 0.093 C19 LP3 17 LP3 C20 C20 C 0 1 N N N -14.161 18.605 38.476 9.720 -0.492 -0.140 C20 LP3 18 LP3 C21 C21 C 0 1 N N N -13.917 18.263 37.016 10.962 0.372 0.089 C21 LP3 19 LP3 C22 C22 C 0 1 N N N -12.927 17.134 36.874 12.219 -0.469 -0.144 C22 LP3 20 LP3 C23 C23 C 0 1 N N N -13.396 16.066 35.904 13.461 0.395 0.085 C23 LP3 21 LP3 C24 C24 C 0 1 N N N -12.859 16.337 34.495 14.717 -0.446 -0.148 C24 LP3 22 LP3 C25 C25 C 0 1 N N N -13.311 15.264 33.506 15.959 0.418 0.080 C25 LP3 23 LP3 C26 C26 C 0 1 N N N -14.001 15.844 32.279 17.215 -0.424 -0.152 C26 LP3 24 LP3 C27 C27 C 0 1 N N N -14.603 14.732 31.405 18.457 0.440 0.076 C27 LP3 25 LP3 C28 C28 C 0 1 N N N -15.324 15.202 30.141 19.714 -0.401 -0.157 C28 LP3 26 LP3 N N N 1 1 N N N -7.218 31.340 48.923 -12.919 -0.839 -0.040 N LP3 27 LP3 O2 O2 O 0 1 N N N -4.443 23.438 47.714 -5.209 -1.407 0.939 O2 LP3 28 LP3 O3 O3 O 0 1 N N N -5.077 23.699 45.085 -2.725 -0.307 -0.038 O3 LP3 29 LP3 O11 O11 O 0 1 N N N -5.561 21.812 43.751 -1.410 1.408 0.420 O11 LP3 30 LP3 O1P O1P O 0 1 N N N -4.734 28.216 50.918 -9.012 1.138 1.409 O1P LP3 31 LP3 O2P O2P O 0 1 N N N -2.657 27.390 49.783 -8.639 1.889 -0.971 O2P LP3 32 LP3 O3P O3P O 0 1 N N N -4.904 26.403 49.138 -7.565 -0.283 -0.264 O3P LP3 33 LP3 O4P O4P O 0 1 N N N -4.257 28.839 48.500 -10.164 -0.090 -0.610 O4P LP3 34 LP3 P P P 0 1 N N R -4.150 27.706 49.580 -8.840 0.690 -0.127 P LP3 35 LP3 H11 1H1 H 0 1 N N N -3.315 25.574 47.961 -6.507 0.872 1.083 H11 LP3 36 LP3 H12 2H1 H 0 1 N N N -4.302 26.644 47.094 -6.335 1.337 -0.626 H12 LP3 37 LP3 H2 H2 H 0 1 N N N -6.236 24.624 47.897 -5.113 -0.820 -1.039 H2 LP3 38 LP3 H31 1H3 H 0 1 N N N -6.712 24.922 45.740 -3.919 0.866 1.206 H31 LP3 39 LP3 H32 2H3 H 0 1 N N N -5.285 25.798 45.474 -3.926 1.331 -0.512 H32 LP3 40 LP3 H41 1H4 H 0 1 N N N -6.396 28.573 48.601 -11.357 1.233 0.437 H41 LP3 41 LP3 H42 2H4 H 0 1 N N N -5.898 29.406 47.219 -11.008 1.684 -1.249 H42 LP3 42 LP3 H51 1H5 H 0 1 N N N -5.571 30.570 50.123 -13.320 0.920 -1.116 H51 LP3 43 LP3 H52 2H5 H 0 1 N N N -5.050 31.415 48.726 -12.371 -0.302 -1.996 H52 LP3 44 LP3 H61 1H6 H 0 1 N N N -8.406 32.349 47.472 -13.745 0.577 1.274 H61 LP3 45 LP3 H62 2H6 H 0 1 N N N -6.581 32.578 47.276 -13.291 -0.972 2.024 H62 LP3 46 LP3 H63 3H6 H 0 1 N N N -7.230 31.101 46.780 -12.030 0.195 1.559 H63 LP3 47 LP3 H71 1H7 H 0 1 N N N -8.332 32.922 49.779 -14.167 -1.858 -1.388 H71 LP3 48 LP3 H72 2H7 H 0 1 N N N -7.101 32.134 50.915 -14.517 -2.151 0.332 H72 LP3 49 LP3 H73 3H7 H 0 1 N N N -6.501 33.190 49.746 -14.972 -0.601 -0.417 H73 LP3 50 LP3 H81 1H8 H 0 1 N N N -9.317 30.879 49.151 -10.997 -1.542 0.435 H81 LP3 51 LP3 H82 2H8 H 0 1 N N N -8.244 29.483 48.620 -12.296 -2.752 0.564 H82 LP3 52 LP3 H83 3H8 H 0 1 N N N -8.169 29.954 50.251 -11.713 -2.240 -1.038 H83 LP3 53 LP3 H121 1H12 H 0 0 N N N -7.969 22.163 45.266 -0.271 -0.958 -1.147 H121 LP3 54 LP3 H122 2H12 H 0 0 N N N -7.752 23.861 45.204 -0.264 -1.423 0.571 H122 LP3 55 LP3 H131 1H13 H 0 0 N N N -9.061 23.879 43.298 0.967 0.656 1.129 H131 LP3 56 LP3 H132 2H13 H 0 0 N N N -7.722 23.290 42.433 0.960 1.121 -0.589 H132 LP3 57 LP3 H141 1H14 H 0 0 N N N -8.430 20.919 42.636 2.227 -0.935 -1.151 H141 LP3 58 LP3 H142 2H14 H 0 0 N N N -9.444 21.220 43.965 2.234 -1.400 0.567 H142 LP3 59 LP3 H151 1H15 H 0 0 N N N -11.215 22.158 42.644 3.465 0.679 1.125 H151 LP3 60 LP3 H152 2H15 H 0 0 N N N -10.175 22.859 41.502 3.458 1.144 -0.593 H152 LP3 61 LP3 H161 1H16 H 0 0 N N N -9.557 20.476 40.607 4.725 -0.912 -1.155 H161 LP3 62 LP3 H162 2H16 H 0 0 N N N -10.592 19.777 41.746 4.732 -1.377 0.563 H162 LP3 63 LP3 H171 1H17 H 0 0 N N N -12.427 21.630 40.718 5.964 0.702 1.121 H171 LP3 64 LP3 H172 2H17 H 0 0 N N N -11.382 21.615 39.383 5.957 1.167 -0.597 H172 LP3 65 LP3 H181 1H18 H 0 0 N N N -11.534 19.009 39.275 7.224 -0.889 -1.159 H181 LP3 66 LP3 H182 2H18 H 0 0 N N N -12.548 19.001 40.633 7.231 -1.354 0.559 H182 LP3 67 LP3 H191 1H19 H 0 0 N N N -14.219 20.608 39.347 8.462 0.724 1.116 H191 LP3 68 LP3 H192 2H19 H 0 0 N N N -13.220 20.515 37.982 8.455 1.189 -0.602 H192 LP3 69 LP3 H201 1H20 H 0 0 N N N -13.848 17.769 39.144 9.722 -0.867 -1.163 H201 LP3 70 LP3 H202 2H20 H 0 0 N N N -15.250 18.620 38.710 9.729 -1.332 0.555 H202 LP3 71 LP3 H211 1H21 H 0 0 N N N -14.870 18.039 36.483 10.961 0.747 1.112 H211 LP3 72 LP3 H212 2H21 H 0 0 N N N -13.600 19.159 36.433 10.953 1.212 -0.606 H212 LP3 73 LP3 H221 1H22 H 0 0 N N N -11.919 17.518 36.590 12.220 -0.844 -1.168 H221 LP3 74 LP3 H222 2H22 H 0 0 N N N -12.678 16.692 37.867 12.228 -1.309 0.551 H222 LP3 75 LP3 H231 1H23 H 0 0 N N N -13.129 15.042 36.257 13.459 0.770 1.108 H231 LP3 76 LP3 H232 2H23 H 0 0 N N N -14.506 15.962 35.909 13.452 1.235 -0.610 H232 LP3 77 LP3 H241 1H24 H 0 0 N N N -13.135 17.358 34.142 14.719 -0.821 -1.172 H241 LP3 78 LP3 H242 2H24 H 0 0 N N N -11.749 16.448 34.496 14.726 -1.286 0.546 H242 LP3 79 LP3 H251 1H25 H 0 0 N N N -12.458 14.608 33.211 15.957 0.793 1.104 H251 LP3 80 LP3 H252 2H25 H 0 0 N N N -13.958 14.506 34.007 15.950 1.258 -0.614 H252 LP3 81 LP3 H261 1H26 H 0 0 N N N -14.766 16.605 32.559 17.217 -0.798 -1.176 H261 LP3 82 LP3 H262 2H26 H 0 0 N N N -13.315 16.500 31.693 17.224 -1.263 0.542 H262 LP3 83 LP3 H271 1H27 H 0 0 N N N -13.816 13.987 31.140 18.456 0.815 1.100 H271 LP3 84 LP3 H272 2H27 H 0 0 N N N -15.282 14.093 32.016 18.449 1.280 -0.618 H272 LP3 85 LP3 H281 1H28 H 0 0 N N N -15.760 14.395 29.507 20.599 0.215 0.006 H281 LP3 86 LP3 H282 2H28 H 0 0 N N N -16.110 15.946 30.405 19.723 -1.241 0.538 H282 LP3 87 LP3 H283 3H28 H 0 0 N N N -14.644 15.840 29.530 19.716 -0.776 -1.180 H283 LP3 88 LP3 HO2 HO2 H 0 1 N N N -4.970 22.707 47.413 -5.248 -0.970 1.801 HO2 LP3 89 LP3 H1P H1P H 0 1 N N N -5.655 28.411 50.792 -9.141 0.329 1.924 H1P LP3 90 # 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 LP3 C1 C2 SING N N 1 LP3 C1 O3P SING N N 2 LP3 C1 H11 SING N N 3 LP3 C1 H12 SING N N 4 LP3 C2 C3 SING N N 5 LP3 C2 O2 SING N N 6 LP3 C2 H2 SING N N 7 LP3 C3 O3 SING N N 8 LP3 C3 H31 SING N N 9 LP3 C3 H32 SING N N 10 LP3 C4 C5 SING N N 11 LP3 C4 O4P SING N N 12 LP3 C4 H41 SING N N 13 LP3 C4 H42 SING N N 14 LP3 C5 N SING N N 15 LP3 C5 H51 SING N N 16 LP3 C5 H52 SING N N 17 LP3 C6 N SING N N 18 LP3 C6 H61 SING N N 19 LP3 C6 H62 SING N N 20 LP3 C6 H63 SING N N 21 LP3 C7 N SING N N 22 LP3 C7 H71 SING N N 23 LP3 C7 H72 SING N N 24 LP3 C7 H73 SING N N 25 LP3 C8 N SING N N 26 LP3 C8 H81 SING N N 27 LP3 C8 H82 SING N N 28 LP3 C8 H83 SING N N 29 LP3 C11 C12 SING N N 30 LP3 C11 O3 SING N N 31 LP3 C11 O11 DOUB N N 32 LP3 C12 C13 SING N N 33 LP3 C12 H121 SING N N 34 LP3 C12 H122 SING N N 35 LP3 C13 C14 SING N N 36 LP3 C13 H131 SING N N 37 LP3 C13 H132 SING N N 38 LP3 C14 C15 SING N N 39 LP3 C14 H141 SING N N 40 LP3 C14 H142 SING N N 41 LP3 C15 C16 SING N N 42 LP3 C15 H151 SING N N 43 LP3 C15 H152 SING N N 44 LP3 C16 C17 SING N N 45 LP3 C16 H161 SING N N 46 LP3 C16 H162 SING N N 47 LP3 C17 C18 SING N N 48 LP3 C17 H171 SING N N 49 LP3 C17 H172 SING N N 50 LP3 C18 C19 SING N N 51 LP3 C18 H181 SING N N 52 LP3 C18 H182 SING N N 53 LP3 C19 C20 SING N N 54 LP3 C19 H191 SING N N 55 LP3 C19 H192 SING N N 56 LP3 C20 C21 SING N N 57 LP3 C20 H201 SING N N 58 LP3 C20 H202 SING N N 59 LP3 C21 C22 SING N N 60 LP3 C21 H211 SING N N 61 LP3 C21 H212 SING N N 62 LP3 C22 C23 SING N N 63 LP3 C22 H221 SING N N 64 LP3 C22 H222 SING N N 65 LP3 C23 C24 SING N N 66 LP3 C23 H231 SING N N 67 LP3 C23 H232 SING N N 68 LP3 C24 C25 SING N N 69 LP3 C24 H241 SING N N 70 LP3 C24 H242 SING N N 71 LP3 C25 C26 SING N N 72 LP3 C25 H251 SING N N 73 LP3 C25 H252 SING N N 74 LP3 C26 C27 SING N N 75 LP3 C26 H261 SING N N 76 LP3 C26 H262 SING N N 77 LP3 C27 C28 SING N N 78 LP3 C27 H271 SING N N 79 LP3 C27 H272 SING N N 80 LP3 C28 H281 SING N N 81 LP3 C28 H282 SING N N 82 LP3 C28 H283 SING N N 83 LP3 O2 HO2 SING N N 84 LP3 O1P P SING N N 85 LP3 O1P H1P SING N N 86 LP3 O2P P DOUB N N 87 LP3 O3P P SING N N 88 LP3 O4P P SING N N 89 # 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 LP3 SMILES ACDLabs 10.04 "O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCC" LP3 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C" LP3 SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C" LP3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O" LP3 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O" LP3 InChI InChI 1.03 "InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/p+1/t25-/m1/s1" LP3 InChIKey InChI 1.03 IHNKQIMGVNPMTC-RUZDIDTESA-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 LP3 "SYSTEMATIC NAME" ACDLabs 10.04 "(4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide" LP3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxy-propoxy]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 LP3 "Create component" 2005-08-10 RCSB LP3 "Modify descriptor" 2011-06-04 RCSB #