data_LIL # _chem_comp.id LIL _chem_comp.name "2-TRIDECANOYLOXY-PENTADECANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H54 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-10-01 _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 454.726 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LIL _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 1FCP _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 LIL C1E C1E C 0 1 N N N 53.226 73.275 50.561 -5.463 0.869 1.016 C1E LIL 1 LIL C2E C2E C 0 1 N N N 53.629 74.643 50.020 -5.154 -0.603 0.924 C2E LIL 2 LIL C3E C3E C 0 1 N N S 53.333 74.819 48.518 -3.692 -0.841 1.305 C3E LIL 3 LIL C4E C4E C 0 1 N N N 51.832 74.865 48.229 -3.469 -0.423 2.760 C4E LIL 4 LIL C5E C5E C 0 1 N N N 51.444 75.786 47.081 -2.007 -0.662 3.141 C5E LIL 5 LIL C6E C6E C 0 1 N N N 51.251 77.233 47.536 -1.784 -0.244 4.596 C6E LIL 6 LIL C7E C7E C 0 1 N N N 50.955 78.188 46.374 -0.322 -0.483 4.977 C7E LIL 7 LIL C8E C8E C 0 1 N N N 50.693 79.597 46.902 -0.099 -0.065 6.432 C8E LIL 8 LIL C9E C9E C 0 1 N N N 50.478 80.634 45.791 1.363 -0.303 6.813 C9E LIL 9 LIL C0S C0S C 0 1 N N N 49.201 80.356 45.015 1.585 0.113 8.268 C0S LIL 10 LIL C1S C1S C 0 1 N N N 48.540 81.636 44.513 3.048 -0.124 8.649 C1S LIL 11 LIL C2S C2S C 0 1 N N N 49.264 82.243 43.328 3.270 0.293 10.104 C2S LIL 12 LIL C3S C3S C 0 1 N N N 48.496 83.438 42.777 4.733 0.054 10.485 C3S LIL 13 LIL C4S C4S C 0 1 N N N 49.083 83.921 41.457 4.955 0.472 11.940 C4S LIL 14 LIL C5S C5S C 0 1 N N N 48.318 85.117 40.910 6.418 0.233 12.321 C5S LIL 15 LIL O1E O1E O 0 1 N N N 52.571 72.495 49.879 -4.578 1.659 1.238 O1E LIL 16 LIL O2E O2E O 0 1 N N N 53.976 73.785 47.736 -2.831 -0.055 0.439 O2E LIL 17 LIL C1F C1F C 0 1 N N N 54.321 74.165 46.382 -2.428 -0.555 -0.738 C1F LIL 18 LIL C2F C2F C 0 1 N N N 55.193 75.398 46.408 -1.631 0.302 -1.688 C2F LIL 19 LIL C3F C3F C 0 1 N N N 55.424 75.987 45.029 -1.301 -0.502 -2.947 C3F LIL 20 LIL C4F C4F C 0 1 N N N 54.123 76.088 44.279 -0.493 0.368 -3.911 C4F LIL 21 LIL C5F C5F C 0 1 N N N 54.134 77.282 43.348 -0.162 -0.436 -5.170 C5F LIL 22 LIL C6F C6F C 0 1 N N N 52.763 77.548 42.770 0.645 0.434 -6.134 C6F LIL 23 LIL C7F C7F C 0 1 N N N 52.735 78.894 42.081 0.976 -0.370 -7.393 C7F LIL 24 LIL C8F C8F C 0 1 N N N 51.331 79.259 41.669 1.784 0.500 -8.357 C8F LIL 25 LIL C9F C9F C 0 1 N N N 51.280 80.646 41.051 2.114 -0.304 -9.616 C9F LIL 26 LIL C0T C0T C 0 1 N N N 51.992 80.704 39.709 2.923 0.566 -10.580 C0T LIL 27 LIL C1T C1T C 0 1 N N N 51.771 82.055 39.045 3.253 -0.238 -11.838 C1T LIL 28 LIL C2T C2T C 0 1 N N N 52.299 82.066 37.624 4.062 0.632 -12.803 C2T LIL 29 LIL C3T C3T C 0 1 N N N 51.949 83.363 36.913 4.392 -0.172 -14.061 C3T LIL 30 LIL O1F O1F O 0 1 N N N 54.653 73.214 45.676 -2.703 -1.693 -1.038 O1F LIL 31 LIL O3E O3E O 0 1 N Y N 54.356 72.670 51.207 -6.723 1.301 0.850 O3E LIL 32 LIL H2E1 1H2E H 0 0 N N N 53.154 75.458 50.614 -5.324 -0.947 -0.095 H2E1 LIL 33 LIL H2E2 2H2E H 0 0 N N N 54.701 74.854 50.238 -5.802 -1.153 1.606 H2E2 LIL 34 LIL H3E1 1H3E H 0 0 N N N 53.758 75.804 48.215 -3.454 -1.898 1.190 H3E1 LIL 35 LIL H4E1 1H4E H 0 0 N N N 51.437 73.837 48.054 -4.115 -1.014 3.410 H4E1 LIL 36 LIL H4E2 2H4E H 0 0 N N N 51.265 75.132 49.151 -3.707 0.633 2.875 H4E2 LIL 37 LIL H5E1 1H5E H 0 0 N N N 52.181 75.721 46.246 -1.361 -0.071 2.491 H5E1 LIL 38 LIL H5E2 2H5E H 0 0 N N N 50.539 75.407 46.549 -1.769 -1.719 3.026 H5E2 LIL 39 LIL H6E1 1H6E H 0 0 N N N 50.461 77.302 48.320 -2.430 -0.834 5.246 H6E1 LIL 40 LIL H6E2 2H6E H 0 0 N N N 52.127 77.585 48.128 -2.022 0.813 4.711 H6E2 LIL 41 LIL H7E1 1H7E H 0 0 N N N 51.764 78.174 45.607 0.323 0.107 4.327 H7E1 LIL 42 LIL H7E2 2H7E H 0 0 N N N 50.118 77.820 45.735 -0.084 -1.540 4.862 H7E2 LIL 43 LIL H8E1 1H8E H 0 0 N N N 49.836 79.598 47.615 -0.745 -0.655 7.082 H8E1 LIL 44 LIL H8E2 2H8E H 0 0 N N N 51.508 79.919 47.591 -0.337 0.992 6.547 H8E2 LIL 45 LIL H9E1 1H9E H 0 0 N N N 50.494 81.673 46.193 2.008 0.286 6.163 H9E1 LIL 46 LIL H9E2 2H9E H 0 0 N N N 51.362 80.698 45.114 1.600 -1.361 6.698 H9E2 LIL 47 LIL H0S1 1H0S H 0 0 N N N 49.385 79.642 44.178 0.939 -0.476 8.918 H0S1 LIL 48 LIL H0S2 2H0S H 0 0 N N N 48.489 79.743 45.616 1.347 1.171 8.383 H0S2 LIL 49 LIL H1S1 1H1S H 0 0 N N N 47.463 81.464 44.278 3.693 0.465 7.999 H1S1 LIL 50 LIL H1S2 2H1S H 0 0 N N N 48.429 82.378 45.337 3.285 -1.182 8.534 H1S2 LIL 51 LIL H2S1 1H2S H 0 0 N N N 50.316 82.510 43.580 2.624 -0.297 10.755 H2S1 LIL 52 LIL H2S2 2H2S H 0 0 N N N 49.468 81.484 42.537 3.032 1.350 10.219 H2S2 LIL 53 LIL H3S1 1H3S H 0 0 N N N 47.407 83.214 42.681 5.378 0.644 9.835 H3S1 LIL 54 LIL H3S2 2H3S H 0 0 N N N 48.437 84.264 43.523 4.970 -1.002 10.371 H3S2 LIL 55 LIL H4S1 1H4S H 0 0 N N N 50.171 84.142 41.551 4.309 -0.118 12.591 H4S1 LIL 56 LIL H4S2 2H4S H 0 0 N N N 49.138 83.095 40.709 4.717 1.529 12.055 H4S2 LIL 57 LIL H5S1 1H5S H 0 0 N N N 48.747 85.470 39.943 6.576 0.531 13.358 H5S1 LIL 58 LIL H5S2 2H5S H 0 0 N N N 47.229 84.896 40.815 6.655 -0.823 12.207 H5S2 LIL 59 LIL H5S3 3H5S H 0 0 N N N 48.262 85.942 41.657 7.063 0.824 11.671 H5S3 LIL 60 LIL H2F1 1H2F H 0 0 N N N 54.779 76.164 47.104 -2.216 1.180 -1.961 H2F1 LIL 61 LIL H2F2 2H2F H 0 0 N N N 56.161 75.190 46.920 -0.706 0.616 -1.205 H2F2 LIL 62 LIL H3F1 1H3F H 0 0 N N N 55.952 76.967 45.078 -0.717 -1.381 -2.674 H3F1 LIL 63 LIL H3F2 2H3F H 0 0 N N N 56.190 75.415 44.456 -2.226 -0.817 -3.430 H3F2 LIL 64 LIL H4F1 1H4F H 0 0 N N N 53.883 75.143 43.737 -1.077 1.246 -4.184 H4F1 LIL 65 LIL H4F2 2H4F H 0 0 N N N 53.248 76.110 44.969 0.431 0.682 -3.428 H4F2 LIL 66 LIL H5F1 1H5F H 0 0 N N N 54.546 78.187 43.851 0.421 -1.315 -4.896 H5F1 LIL 67 LIL H5F2 2H5F H 0 0 N N N 54.899 77.166 42.545 -1.087 -0.751 -5.653 H5F2 LIL 68 LIL H6F1 1H6F H 0 0 N N N 52.431 76.727 42.092 0.061 1.312 -6.407 H6F1 LIL 69 LIL H6F2 2H6F H 0 0 N N N 51.962 77.459 43.541 1.570 0.749 -5.651 H6F2 LIL 70 LIL H7F1 1H7F H 0 0 N N N 53.199 79.688 42.710 1.560 -1.248 -7.119 H7F1 LIL 71 LIL H7F2 2H7F H 0 0 N N N 53.439 78.929 41.217 0.051 -0.685 -7.876 H7F2 LIL 72 LIL H8F1 1H8F H 0 0 N N N 50.891 78.491 40.989 1.200 1.378 -8.630 H8F1 LIL 73 LIL H8F2 2H8F H 0 0 N N N 50.617 79.163 42.520 2.709 0.815 -7.874 H8F2 LIL 74 LIL H9F1 1H9F H 0 0 N N N 50.229 81.011 40.966 2.699 -1.182 -9.342 H9F1 LIL 75 LIL H9F2 2H9F H 0 0 N N N 51.679 81.415 41.752 1.189 -0.619 -10.099 H9F2 LIL 76 LIL H0T1 1H0T H 0 0 N N N 53.076 80.461 39.804 2.338 1.444 -10.853 H0T1 LIL 77 LIL H0T2 2H0T H 0 0 N N N 51.691 79.861 39.043 3.848 0.881 -10.096 H0T2 LIL 78 LIL H1T1 1H1T H 0 0 N N N 50.699 82.359 39.084 3.838 -1.116 -11.565 H1T1 LIL 79 LIL H1T2 2H1T H 0 0 N N N 52.207 82.883 39.649 2.328 -0.553 -12.322 H1T2 LIL 80 LIL H2T1 1H2T H 0 0 N N N 53.395 81.866 37.593 3.477 1.510 -13.076 H2T1 LIL 81 LIL H2T2 2H2T H 0 0 N N N 51.946 81.177 37.050 4.987 0.947 -12.319 H2T2 LIL 82 LIL H3T1 1H3T H 0 0 N N N 52.337 83.371 35.867 4.968 0.448 -14.748 H3T1 LIL 83 LIL H3T2 2H3T H 0 0 N N N 50.852 83.562 36.943 4.976 -1.050 -13.788 H3T2 LIL 84 LIL H3T3 3H3T H 0 0 N N N 52.301 84.251 37.486 3.467 -0.487 -14.544 H3T3 LIL 85 LIL HO3 HO3 H 0 1 N N N 54.105 71.818 51.544 -6.922 2.246 0.909 HO3 LIL 86 # 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 LIL C1E C2E SING N N 1 LIL C1E O1E DOUB N N 2 LIL C1E O3E SING N N 3 LIL C2E C3E SING N N 4 LIL C2E H2E1 SING N N 5 LIL C2E H2E2 SING N N 6 LIL C3E C4E SING N N 7 LIL C3E O2E SING N N 8 LIL C3E H3E1 SING N N 9 LIL C4E C5E SING N N 10 LIL C4E H4E1 SING N N 11 LIL C4E H4E2 SING N N 12 LIL C5E C6E SING N N 13 LIL C5E H5E1 SING N N 14 LIL C5E H5E2 SING N N 15 LIL C6E C7E SING N N 16 LIL C6E H6E1 SING N N 17 LIL C6E H6E2 SING N N 18 LIL C7E C8E SING N N 19 LIL C7E H7E1 SING N N 20 LIL C7E H7E2 SING N N 21 LIL C8E C9E SING N N 22 LIL C8E H8E1 SING N N 23 LIL C8E H8E2 SING N N 24 LIL C9E C0S SING N N 25 LIL C9E H9E1 SING N N 26 LIL C9E H9E2 SING N N 27 LIL C0S C1S SING N N 28 LIL C0S H0S1 SING N N 29 LIL C0S H0S2 SING N N 30 LIL C1S C2S SING N N 31 LIL C1S H1S1 SING N N 32 LIL C1S H1S2 SING N N 33 LIL C2S C3S SING N N 34 LIL C2S H2S1 SING N N 35 LIL C2S H2S2 SING N N 36 LIL C3S C4S SING N N 37 LIL C3S H3S1 SING N N 38 LIL C3S H3S2 SING N N 39 LIL C4S C5S SING N N 40 LIL C4S H4S1 SING N N 41 LIL C4S H4S2 SING N N 42 LIL C5S H5S1 SING N N 43 LIL C5S H5S2 SING N N 44 LIL C5S H5S3 SING N N 45 LIL O2E C1F SING N N 46 LIL C1F C2F SING N N 47 LIL C1F O1F DOUB N N 48 LIL C2F C3F SING N N 49 LIL C2F H2F1 SING N N 50 LIL C2F H2F2 SING N N 51 LIL C3F C4F SING N N 52 LIL C3F H3F1 SING N N 53 LIL C3F H3F2 SING N N 54 LIL C4F C5F SING N N 55 LIL C4F H4F1 SING N N 56 LIL C4F H4F2 SING N N 57 LIL C5F C6F SING N N 58 LIL C5F H5F1 SING N N 59 LIL C5F H5F2 SING N N 60 LIL C6F C7F SING N N 61 LIL C6F H6F1 SING N N 62 LIL C6F H6F2 SING N N 63 LIL C7F C8F SING N N 64 LIL C7F H7F1 SING N N 65 LIL C7F H7F2 SING N N 66 LIL C8F C9F SING N N 67 LIL C8F H8F1 SING N N 68 LIL C8F H8F2 SING N N 69 LIL C9F C0T SING N N 70 LIL C9F H9F1 SING N N 71 LIL C9F H9F2 SING N N 72 LIL C0T C1T SING N N 73 LIL C0T H0T1 SING N N 74 LIL C0T H0T2 SING N N 75 LIL C1T C2T SING N N 76 LIL C1T H1T1 SING N N 77 LIL C1T H1T2 SING N N 78 LIL C2T C3T SING N N 79 LIL C2T H2T1 SING N N 80 LIL C2T H2T2 SING N N 81 LIL C3T H3T1 SING N N 82 LIL C3T H3T2 SING N N 83 LIL C3T H3T3 SING N N 84 LIL O3E HO3 SING N N 85 # 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 LIL SMILES ACDLabs 10.04 "O=C(O)CC(OC(=O)CCCCCCCCCCCC)CCCCCCCCCCCC" LIL SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCC[C@@H](CC(O)=O)OC(=O)CCCCCCCCCCCC" LIL SMILES CACTVS 3.341 "CCCCCCCCCCCC[CH](CC(O)=O)OC(=O)CCCCCCCCCCCC" LIL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCC" LIL SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCCCC" LIL InChI InChI 1.03 "InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m0/s1" LIL InChIKey InChI 1.03 WLKQLKMXKFGMQI-SANMLTNESA-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 LIL "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-(tridecanoyloxy)pentadecanoic acid" LIL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-tridecanoyloxypentadecanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LIL "Create component" 1999-10-01 RCSB LIL "Modify descriptor" 2011-06-04 RCSB #