data_42H # _chem_comp.id 42H _chem_comp.name "(4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H53 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 2015-01-20 _chem_comp.pdbx_modified_date 2015-01-23 _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 522.675 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42H _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 4X6C _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 42H O6 O1 O 0 1 N N N 103.043 179.750 211.912 1.069 -2.533 0.519 O6 42H 1 42H C8 C1 C 0 1 N N N 104.142 179.364 212.167 1.017 -1.427 0.036 C8 42H 2 42H O5 O2 O 0 1 N N N 104.463 178.078 212.306 2.142 -0.714 -0.133 O5 42H 3 42H C7 C2 C 0 1 N N N 104.634 177.573 213.649 3.385 -1.335 0.287 C7 42H 4 42H C C3 C 0 1 N N R 104.540 176.067 213.572 4.549 -0.379 0.019 C 42H 5 42H C1 C4 C 0 1 N N N 103.335 175.466 214.254 5.870 -1.079 0.345 C1 42H 6 42H O1 O3 O 0 1 N N N 103.601 174.073 214.514 6.961 -0.230 -0.015 O1 42H 7 42H P P1 P 0 1 N N N 102.432 173.134 215.042 8.502 -0.648 0.189 P 42H 8 42H O4 O4 O 0 1 N N N 101.648 172.721 213.861 8.757 -1.939 -0.487 O4 42H 9 42H O3 O5 O 0 1 N N N 103.086 171.823 215.652 9.454 0.486 -0.443 O3 42H 10 42H C2 C5 C 0 1 N N N 102.239 170.796 216.218 10.876 0.359 -0.514 C2 42H 11 42H C3 C6 C 0 1 N N N 102.535 170.786 217.701 11.468 1.608 -1.168 C3 42H 12 42H N N1 N 1 1 N N N 101.430 171.288 218.608 11.286 2.761 -0.276 N 42H 13 42H C6 C7 C 0 1 N N N 101.413 172.785 218.596 11.830 3.966 -0.916 C6 42H 14 42H C5 C8 C 0 1 N N N 100.112 170.776 218.121 9.855 2.952 -0.008 C5 42H 15 42H C4 C9 C 0 1 N N N 101.633 170.823 220.014 11.993 2.517 0.989 C4 42H 16 42H O2 O6 O 0 1 N N N 101.756 173.859 216.137 8.814 -0.795 1.762 O2 42H 17 42H O O7 O 0 1 N N N 105.714 175.487 214.141 4.411 0.783 0.839 O 42H 18 42H C9 C10 C 0 1 N N N 105.328 180.252 212.361 -0.311 -0.850 -0.382 C9 42H 19 42H C10 C11 C 0 1 N N N 105.147 181.623 211.737 -1.421 -1.861 -0.090 C10 42H 20 42H C11 C12 C 0 1 N N N 106.451 182.239 211.279 -2.769 -1.275 -0.515 C11 42H 21 42H C12 C13 C 0 1 N N N 106.337 183.103 210.045 -3.880 -2.286 -0.222 C12 42H 22 42H C13 C14 C 0 1 N N N 106.130 184.566 210.342 -5.228 -1.700 -0.647 C13 42H 23 42H C14 C15 C 0 1 N N N 106.835 185.457 209.355 -6.338 -2.711 -0.354 C14 42H 24 42H C15 C16 C 0 1 N N N 105.991 185.952 208.217 -7.686 -2.125 -0.779 C15 42H 25 42H C16 C17 C 0 1 N N N 106.184 185.189 206.975 -8.780 -3.120 -0.490 C16 42H 26 42H C17 C18 C 0 1 N N N 105.991 185.595 205.739 -9.829 -2.758 0.206 C17 42H 27 42H C18 C19 C 0 1 N N N 105.551 186.935 205.276 -10.038 -1.306 0.553 C18 42H 28 42H C19 C20 C 0 1 N N N 104.088 187.048 204.900 -11.434 -0.871 0.104 C19 42H 29 42H C20 C21 C 0 1 N N N 103.185 187.135 206.101 -11.646 0.603 0.456 C20 42H 30 42H C21 C22 C 0 1 N N N 102.558 188.488 206.320 -13.042 1.039 0.007 C21 42H 31 42H C22 C23 C 0 1 N N N 101.111 188.395 206.751 -13.255 2.513 0.359 C22 42H 32 42H C23 C24 C 0 1 N N N 100.801 189.041 208.073 -14.651 2.948 -0.091 C23 42H 33 42H C24 C25 C 0 1 N N N 99.814 188.288 208.871 -14.863 4.422 0.262 C24 42H 34 42H C25 C26 C 0 1 N N N 98.898 189.146 209.620 -16.259 4.858 -0.188 C25 42H 35 42H H1 H1 H 0 1 N N N 105.618 177.870 214.042 3.337 -1.559 1.353 H1 42H 36 42H H2 H2 H 0 1 N N N 103.843 177.968 214.304 3.537 -2.259 -0.271 H2 42H 37 42H H3 H3 H 0 1 N N N 104.492 175.791 212.508 4.543 -0.086 -1.031 H3 42H 38 42H H4 H4 H 0 1 N N N 103.146 175.990 215.202 5.913 -1.294 1.413 H4 42H 39 42H H5 H5 H 0 1 N N N 102.455 175.560 213.601 5.935 -2.012 -0.216 H5 42H 40 42H H6 H6 H 0 1 N N N 101.180 171.033 216.041 11.281 0.248 0.492 H6 42H 41 42H H7 H7 H 0 1 N N N 102.475 169.818 215.774 11.132 -0.519 -1.107 H7 42H 42 42H H8 H8 H 0 1 N N N 102.762 169.749 217.991 12.532 1.454 -1.350 H8 42H 43 42H H9 H9 H 0 1 N N N 103.420 171.416 217.871 10.962 1.798 -2.114 H9 42H 44 42H H10 H10 H 0 1 N N N 100.610 173.148 219.255 11.306 4.147 -1.854 H10 42H 45 42H H11 H11 H 0 1 N N N 102.381 173.165 218.954 11.695 4.821 -0.254 H11 42H 46 42H H12 H12 H 0 1 N N N 101.235 173.141 217.571 12.892 3.824 -1.114 H12 42H 47 42H H13 H13 H 0 1 N N N 99.310 171.141 218.780 9.491 2.140 0.622 H13 42H 48 42H H14 H14 H 0 1 N N N 99.936 171.134 217.096 9.704 3.903 0.503 H14 42H 49 42H H15 H15 H 0 1 N N N 100.121 169.676 218.129 9.306 2.955 -0.950 H15 42H 50 42H H16 H16 H 0 1 N N N 100.817 171.202 220.647 13.055 2.375 0.791 H16 42H 51 42H H17 H17 H 0 1 N N N 101.636 169.723 220.040 11.858 3.373 1.651 H17 42H 52 42H H18 H18 H 0 1 N N N 102.595 171.201 220.390 11.589 1.623 1.464 H18 42H 53 42H H19 H19 H 0 1 N N N 100.838 173.973 215.922 8.668 0.015 2.269 H19 42H 54 42H H20 H20 H 0 1 N N N 105.655 174.540 214.093 4.408 0.596 1.788 H20 42H 55 42H H21 H21 H 0 1 N N N 106.205 179.771 211.903 -0.499 0.068 0.174 H21 42H 56 42H H22 H22 H 0 1 N N N 105.500 180.377 213.440 -0.291 -0.631 -1.450 H22 42H 57 42H H23 H23 H 0 1 N N N 104.687 182.289 212.481 -1.233 -2.779 -0.646 H23 42H 58 42H H24 H24 H 0 1 N N N 104.480 181.528 210.868 -1.441 -2.080 0.978 H24 42H 59 42H H25 H25 H 0 1 N N N 107.159 181.425 211.064 -2.958 -0.356 0.041 H25 42H 60 42H H26 H26 H 0 1 N N N 106.844 182.860 212.098 -2.750 -1.055 -1.582 H26 42H 61 42H H27 H27 H 0 1 N N N 105.484 182.746 209.450 -3.691 -3.204 -0.778 H27 42H 62 42H H28 H28 H 0 1 N N N 107.262 182.996 209.460 -3.899 -2.505 0.846 H28 42H 63 42H H29 H29 H 0 1 N N N 106.516 184.780 211.350 -5.417 -0.781 -0.091 H29 42H 64 42H H30 H30 H 0 1 N N N 105.052 184.784 210.308 -5.208 -1.480 -1.714 H30 42H 65 42H H31 H31 H 0 1 N N N 107.679 184.893 208.931 -6.150 -3.629 -0.910 H31 42H 66 42H H32 H32 H 0 1 N N N 107.216 186.333 209.901 -6.358 -2.930 0.714 H32 42H 67 42H H33 H33 H 0 1 N N N 106.248 187.004 208.024 -7.875 -1.206 -0.223 H33 42H 68 42H H34 H34 H 0 1 N N N 104.933 185.880 208.510 -7.667 -1.905 -1.846 H34 42H 69 42H H35 H35 H 0 1 N N N 106.526 184.171 207.092 -8.700 -4.133 -0.858 H35 42H 70 42H H36 H36 H 0 1 N N N 106.175 184.864 204.966 -10.543 -3.499 0.532 H36 42H 71 42H H37 H37 H 0 1 N N N 106.149 187.201 204.392 -9.945 -1.173 1.631 H37 42H 72 42H H38 H38 H 0 1 N N N 105.750 187.655 206.084 -9.287 -0.700 0.046 H38 42H 73 42H H39 H39 H 0 1 N N N 103.950 187.953 204.290 -11.527 -1.003 -0.974 H39 42H 74 42H H40 H40 H 0 1 N N N 103.806 186.162 204.311 -12.185 -1.477 0.610 H40 42H 75 42H H41 H41 H 0 1 N N N 102.377 186.399 205.976 -11.554 0.736 1.534 H41 42H 76 42H H42 H42 H 0 1 N N N 103.776 186.883 206.994 -10.896 1.210 -0.051 H42 42H 77 42H H43 H43 H 0 1 N N N 103.125 189.017 207.100 -13.135 0.906 -1.071 H43 42H 78 42H H44 H44 H 0 1 N N N 102.610 189.057 205.380 -13.793 0.433 0.513 H44 42H 79 42H H45 H45 H 0 1 N N N 100.493 188.880 205.981 -13.162 2.645 1.437 H45 42H 80 42H H46 H46 H 0 1 N N N 100.843 187.330 206.820 -12.504 3.119 -0.148 H46 42H 81 42H H47 H47 H 0 1 N N N 101.733 189.118 208.652 -14.743 2.816 -1.168 H47 42H 82 42H H48 H48 H 0 1 N N N 100.403 190.049 207.885 -15.401 2.342 0.416 H48 42H 83 42H H49 H49 H 0 1 N N N 99.223 187.657 208.190 -14.771 4.555 1.340 H49 42H 84 42H H50 H50 H 0 1 N N N 100.356 187.650 209.584 -14.113 5.029 -0.245 H50 42H 85 42H H51 H51 H 0 1 N N N 98.193 188.522 210.189 -16.352 4.725 -1.266 H51 42H 86 42H H52 H52 H 0 1 N N N 99.472 189.777 210.314 -17.010 4.251 0.319 H52 42H 87 42H H53 H53 H 0 1 N N N 98.339 189.785 208.920 -16.410 5.908 0.063 H53 42H 88 # 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 42H C19 C18 SING N N 1 42H C19 C20 SING N N 2 42H C18 C17 SING N N 3 42H C17 C16 DOUB N Z 4 42H C20 C21 SING N N 5 42H C21 C22 SING N N 6 42H C22 C23 SING N N 7 42H C16 C15 SING N N 8 42H C23 C24 SING N N 9 42H C15 C14 SING N N 10 42H C24 C25 SING N N 11 42H C14 C13 SING N N 12 42H C12 C13 SING N N 13 42H C12 C11 SING N N 14 42H C11 C10 SING N N 15 42H C10 C9 SING N N 16 42H O6 C8 DOUB N N 17 42H C8 O5 SING N N 18 42H C8 C9 SING N N 19 42H O5 C7 SING N N 20 42H C C7 SING N N 21 42H C O SING N N 22 42H C C1 SING N N 23 42H O4 P DOUB N N 24 42H C1 O1 SING N N 25 42H O1 P SING N N 26 42H P O3 SING N N 27 42H P O2 SING N N 28 42H O3 C2 SING N N 29 42H C2 C3 SING N N 30 42H C3 N SING N N 31 42H C5 N SING N N 32 42H C6 N SING N N 33 42H N C4 SING N N 34 42H C7 H1 SING N N 35 42H C7 H2 SING N N 36 42H C H3 SING N N 37 42H C1 H4 SING N N 38 42H C1 H5 SING N N 39 42H C2 H6 SING N N 40 42H C2 H7 SING N N 41 42H C3 H8 SING N N 42 42H C3 H9 SING N N 43 42H C6 H10 SING N N 44 42H C6 H11 SING N N 45 42H C6 H12 SING N N 46 42H C5 H13 SING N N 47 42H C5 H14 SING N N 48 42H C5 H15 SING N N 49 42H C4 H16 SING N N 50 42H C4 H17 SING N N 51 42H C4 H18 SING N N 52 42H O2 H19 SING N N 53 42H O H20 SING N N 54 42H C9 H21 SING N N 55 42H C9 H22 SING N N 56 42H C10 H23 SING N N 57 42H C10 H24 SING N N 58 42H C11 H25 SING N N 59 42H C11 H26 SING N N 60 42H C12 H27 SING N N 61 42H C12 H28 SING N N 62 42H C13 H29 SING N N 63 42H C13 H30 SING N N 64 42H C14 H31 SING N N 65 42H C14 H32 SING N N 66 42H C15 H33 SING N N 67 42H C15 H34 SING N N 68 42H C16 H35 SING N N 69 42H C17 H36 SING N N 70 42H C18 H37 SING N N 71 42H C18 H38 SING N N 72 42H C19 H39 SING N N 73 42H C19 H40 SING N N 74 42H C20 H41 SING N N 75 42H C20 H42 SING N N 76 42H C21 H43 SING N N 77 42H C21 H44 SING N N 78 42H C22 H45 SING N N 79 42H C22 H46 SING N N 80 42H C23 H47 SING N N 81 42H C23 H48 SING N N 82 42H C24 H49 SING N N 83 42H C24 H50 SING N N 84 42H C25 H51 SING N N 85 42H C25 H52 SING N N 86 42H C25 H53 SING N N 87 # 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 42H SMILES ACDLabs 12.01 "O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC" 42H InChI InChI 1.03 "InChI=1S/C26H52NO7P/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/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1" 42H InChIKey InChI 1.03 YAMUFBLWGFFICM-PTGWMXDISA-O 42H SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C" 42H SMILES CACTVS 3.385 "CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C" 42H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O" 42H SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)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 42H "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,7R,18Z)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide" 42H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "trimethyl-[2-[[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl]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 42H "Create component" 2015-01-20 RCSB 42H "Initial release" 2015-01-28 RCSB #