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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h29H 
LIL InChIKey         InChI                1.02b WLKQLKMXKFGMQI-UTXKRUAHDY                                                                                                                              
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                                                                                                               
# 
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"   
# 
