data_0IL
# 
_chem_comp.id                                    0IL 
_chem_comp.name                                  "(3R)-3-(tetradecanoyloxy)tetradecanoic 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                     2012-07-10 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                     0IL 
_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        1QFF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
0IL C0S  C0S  C 0 1 N N N N N N 48.978 80.522 44.779 9.098   -2.452 0.166  C0S  0IL 1  
0IL C0T  C0T  C 0 1 N N N N N N 52.067 80.522 39.915 -10.125 -1.864 0.465  C0T  0IL 2  
0IL C1E  C1E  C 0 1 N N N N N N 53.359 73.072 50.375 2.324   5.128  0.782  C1E  0IL 3  
0IL O1E  O1E  O 0 1 N N N N N N 52.187 73.020 50.739 2.484   4.283  1.631  O1E  0IL 4  
0IL C1F  C1F  C 0 1 N N N N N N 54.370 74.094 46.378 0.320   2.225  -0.492 C1F  0IL 5  
0IL O1F  O1F  O 0 1 N N N N N N 55.022 73.110 46.047 0.086   2.505  -1.644 O1F  0IL 6  
0IL C1S  C1S  C 0 1 N N N N N N 48.691 81.956 44.346 9.401   -3.928 -0.097 C1S  0IL 7  
0IL C1T  C1T  C 0 1 N N N N N N 51.568 81.824 39.309 -11.394 -2.060 -0.368 C1T  0IL 8  
0IL C28  C28  C 0 1 N N N N N N 51.883 83.262 35.758 -14.817 -3.582 0.520  C28  0IL 9  
0IL C2E  C2E  C 0 1 N N N N N N 53.837 73.473 48.979 2.200   4.728  -0.666 C2E  0IL 10 
0IL O2E  O2E  O 0 1 N N N N N N 53.007 73.983 46.729 1.526   2.495  0.033  O2E  0IL 11 
0IL C2F  C2F  C 0 1 N N N N N N 54.888 75.519 46.407 -0.741  1.571  0.355  C2F  0IL 12 
0IL C2S  C2S  C 0 1 N N N N N N 49.048 82.196 42.887 10.833  -4.241 0.343  C2S  0IL 13 
0IL C2T  C2T  C 0 1 N N N N N N 52.163 82.061 37.931 -12.471 -2.723 0.492  C2T  0IL 14 
0IL C3E  C3E  C 0 1 N N R N N N 52.717 74.085 48.118 2.460   3.227  -0.804 C3E  0IL 15 
0IL O3E  O3E  O 0 1 N N N N N N 54.422 72.749 51.249 2.257   6.423  1.128  O3E  0IL 16 
0IL C3F  C3F  C 0 1 N N N N N N 55.722 75.847 45.179 -2.009  1.376  -0.478 C3F  0IL 17 
0IL C3S  C3S  C 0 1 N N N N N N 48.705 83.619 42.467 11.137  -5.717 0.080  C3S  0IL 18 
0IL C3T  C3T  C 0 1 N N N N N N 51.434 83.184 37.207 -13.740 -2.919 -0.340 C3T  0IL 19 
0IL C4E  C4E  C 0 1 N N N N N N 52.382 75.537 48.479 3.892   2.914  -0.364 C4E  0IL 20 
0IL C4F  C4F  C 0 1 N N N N N N 54.862 75.905 43.933 -3.087  0.712  0.383  C4F  0IL 21 
0IL C4S  C4S  C 0 1 N N N N N N 48.981 83.822 40.989 12.568  -6.030 0.520  C4S  0IL 22 
0IL C5E  C5E  C 0 1 N N N N N N 51.373 76.160 47.513 4.195   1.438  -0.627 C5E  0IL 23 
0IL C5F  C5F  C 0 1 N N N N N N 54.202 77.261 43.804 -4.356  0.517  -0.450 C5F  0IL 24 
0IL C6E  C6E  C 0 1 N N N N N N 51.339 77.676 47.579 5.627   1.126  -0.187 C6E  0IL 25 
0IL C6F  C6F  C 0 1 N N N N N N 53.175 77.261 42.688 -5.433  -0.146 0.410  C6F  0IL 26 
0IL C7E  C7E  C 0 1 N N N N N N 50.573 78.249 46.385 5.931   -0.351 -0.450 C7E  0IL 27 
0IL C7F  C7F  C 0 1 N N N N N N 52.683 78.668 42.393 -6.701  -0.342 -0.423 C7F  0IL 28 
0IL C8E  C8E  C 0 1 N N N N N N 50.926 79.717 46.163 7.362   -0.663 -0.010 C8E  0IL 29 
0IL C8F  C8F  C 0 1 N N N N N N 51.478 78.636 41.472 -7.779  -1.005 0.437  C8F  0IL 30 
0IL C9E  C9E  C 0 1 N N N N N N 50.467 80.237 44.800 7.666   -2.139 -0.274 C9E  0IL 31 
0IL C9F  C9F  C 0 1 N N N N N N 51.106 80.026 40.986 -9.048  -1.201 -0.395 C9F  0IL 32 
0IL H0S  H0S  H 0 1 N N N N N N 48.569 80.364 45.788 9.205   -2.243 1.231  H0S  0IL 33 
0IL H0SA H0SA H 0 0 N N N N N N 48.492 79.831 44.074 9.795   -1.832 -0.397 H0SA 0IL 34 
0IL H0T  H0T  H 0 1 N N N N N N 52.149 79.763 39.123 -10.348 -1.229 1.322  H0T  0IL 35 
0IL H0TA H0TA H 0 0 N N N N N N 53.056 80.689 40.366 -9.767  -2.832 0.814  H0TA 0IL 36 
0IL H1S  H1S  H 0 1 N N N N N N 47.620 82.161 44.487 8.705   -4.549 0.467  H1S  0IL 37 
0IL H1SA H1SA H 0 0 N N N N N N 49.281 82.641 44.973 9.295   -4.137 -1.161 H1SA 0IL 38 
0IL H1T  H1T  H 0 1 N N N N N N 50.472 81.781 39.223 -11.752 -1.091 -0.717 H1T  0IL 39 
0IL H1TA H1TA H 0 0 N N N N N N 51.852 82.657 39.969 -11.171 -2.695 -1.225 H1TA 0IL 40 
0IL H28  H28  H 0 1 N N N N N N 51.347 84.078 35.251 -14.459 -4.550 0.868  H28  0IL 41 
0IL H28A H28A H 0 0 N N N N N N 52.965 83.455 35.720 -15.040 -2.947 1.377  H28A 0IL 42 
0IL H28B H28B H 0 0 N N N N N N 51.662 82.309 35.254 -15.721 -3.721 -0.074 H28B 0IL 43 
0IL H2E  H2E  H 0 1 N N N N N N 54.644 74.213 49.083 1.196   4.957  -1.021 H2E  0IL 44 
0IL H2EA H2EA H 0 0 N N N N N N 54.223 72.578 48.469 2.930   5.280  -1.259 H2EA 0IL 45 
0IL H2F  H2F  H 0 1 N N N N N N 54.031 76.208 46.449 -0.382  0.603  0.704  H2F  0IL 46 
0IL H2FA H2FA H 0 0 N N N N N N 55.510 75.653 47.305 -0.963  2.207  1.212  H2FA 0IL 47 
0IL H2S  H2S  H 0 1 N N N N N N 50.127 82.031 42.749 11.530  -3.620 -0.220 H2S  0IL 48 
0IL H2SA H2SA H 0 0 N N N N N N 48.485 81.490 42.258 10.940  -4.032 1.408  H2SA 0IL 49 
0IL H2T  H2T  H 0 1 N N N N N N 53.224 82.332 38.039 -12.113 -3.691 0.841  H2T  0IL 50 
0IL H2TA H2TA H 0 0 N N N N N N 52.079 81.138 37.339 -12.694 -2.088 1.350  H2TA 0IL 51 
0IL H3E  H3E  H 0 1 N N N N N N 51.811 73.495 48.319 2.326   2.929  -1.844 H3E  0IL 52 
0IL HO3E HO3E H 0 0 N Y N N N N 54.072 72.506 52.098 2.341   6.631  2.069  HO3E 0IL 53 
0IL H3F  H3F  H 0 1 N N N N N N 56.208 76.823 45.325 -2.368  2.344  -0.826 H3F  0IL 54 
0IL H3FA H3FA H 0 0 N N N N N N 56.490 75.071 45.049 -1.787  0.740  -1.335 H3FA 0IL 55 
0IL H3S  H3S  H 0 1 N N N N N N 47.639 83.807 42.665 10.440  -6.337 0.643  H3S  0IL 56 
0IL H3SA H3SA H 0 0 N N N N N N 49.316 84.325 43.049 11.030  -5.926 -0.984 H3SA 0IL 57 
0IL H3T  H3T  H 0 1 N N N N N N 51.654 84.139 37.706 -13.517 -3.554 -1.198 H3T  0IL 58 
0IL H3TA H3TA H 0 0 N N N N N N 50.351 82.993 37.241 -14.098 -1.950 -0.689 H3TA 0IL 59 
0IL H4E  H4E  H 0 1 N N N N N N 51.960 75.560 49.494 4.589   3.535  -0.928 H4E  0IL 60 
0IL H4EA H4EA H 0 0 N N N N N N 53.308 76.130 48.453 3.998   3.123  0.701  H4EA 0IL 61 
0IL H4F  H4F  H 0 1 N N N N N N 55.492 75.724 43.050 -2.728  -0.256 0.731  H4F  0IL 62 
0IL H4FA H4FA H 0 0 N N N N N N 54.085 75.129 43.994 -3.309  1.348  1.240  H4FA 0IL 63 
0IL H4S  H4S  H 0 1 N N N N N N 48.727 84.854 40.706 13.265  -5.409 -0.044 H4S  0IL 64 
0IL H4SA H4SA H 0 0 N N N N N N 50.046 83.638 40.786 12.675  -5.821 1.584  H4SA 0IL 65 
0IL H4SB H4SB H 0 0 N N N N N N 48.370 83.120 40.402 12.785  -7.081 0.332  H4SB 0IL 66 
0IL H5E  H5E  H 0 1 N N N N N N 51.639 75.861 46.489 3.499   0.818  -0.064 H5E  0IL 67 
0IL H5EA H5EA H 0 0 N N N N N N 50.372 75.777 47.759 4.089   1.229  -1.692 H5EA 0IL 68 
0IL H5F  H5F  H 0 1 N N N N N N 53.703 77.510 44.752 -4.714  1.485  -0.799 H5F  0IL 69 
0IL H5FA H5FA H 0 0 N N N N N N 54.971 78.016 43.585 -4.133  -0.118 -1.308 H5FA 0IL 70 
0IL H6E  H6E  H 0 1 N N N N N N 50.842 77.986 48.510 6.324   1.746  -0.751 H6E  0IL 71 
0IL H6EA H6EA H 0 0 N N N N N N 52.369 78.062 47.567 5.734   1.334  0.877  H6EA 0IL 72 
0IL H6F  H6F  H 0 1 N N N N N N 53.633 76.843 41.779 -5.074  -1.115 0.759  H6F  0IL 73 
0IL H6FA H6FA H 0 0 N N N N N N 52.320 76.637 42.988 -5.656  0.489  1.267  H6FA 0IL 74 
0IL H7E  H7E  H 0 1 N N N N N N 50.832 77.676 45.483 5.234   -0.971 0.113  H7E  0IL 75 
0IL H7EA H7EA H 0 0 N N N N N N 49.493 78.163 46.576 5.824   -0.559 -1.515 H7EA 0IL 76 
0IL H7F  H7F  H 0 1 N N N N N N 52.402 79.157 43.337 -7.060  0.626  -0.771 H7F  0IL 77 
0IL H7FA H7FA H 0 0 N N N N N N 53.490 79.239 41.911 -6.479  -0.977 -1.280 H7FA 0IL 78 
0IL H8E  H8E  H 0 1 N N N N N N 50.444 80.317 46.949 8.059   -0.043 -0.574 H8E  0IL 79 
0IL H8EA H8EA H 0 0 N N N N N N 52.018 79.830 46.233 7.469   -0.454 1.054  H8EA 0IL 80 
0IL H8F  H8F  H 0 1 N N N N N N 51.711 78.005 40.602 -7.420  -1.974 0.786  H8F  0IL 81 
0IL H8FA H8FA H 0 0 N N N N N N 50.624 78.208 42.017 -8.002  -0.370 1.295  H8FA 0IL 82 
0IL H9E  H9E  H 0 1 N N N N N N 50.696 79.481 44.035 7.559   -2.348 -1.338 H9E  0IL 83 
0IL H9EA H9EA H 0 0 N N N N N N 51.011 81.166 44.572 6.969   -2.760 0.290  H9EA 0IL 84 
0IL H9F  H9F  H 0 1 N N N N N N 51.132 80.721 41.838 -8.825  -1.836 -1.253 H9F  0IL 85 
0IL H9FA H9FA H 0 0 N N N N N N 50.089 79.997 40.567 -9.406  -0.232 -0.744 H9FA 0IL 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 
0IL C1S C0S  SING N N 1  
0IL C0S C9E  SING N N 2  
0IL C0S H0S  SING N N 3  
0IL C0S H0SA SING N N 4  
0IL C1T C0T  SING N N 5  
0IL C0T C9F  SING N N 6  
0IL C0T H0T  SING N N 7  
0IL C0T H0TA SING N N 8  
0IL C2E C1E  SING N N 9  
0IL C1E O1E  DOUB N N 10 
0IL C1E O3E  SING N N 11 
0IL O1F C1F  DOUB N N 12 
0IL C1F C2F  SING N N 13 
0IL C1F O2E  SING N N 14 
0IL C2S C1S  SING N N 15 
0IL C1S H1S  SING N N 16 
0IL C1S H1SA SING N N 17 
0IL C2T C1T  SING N N 18 
0IL C1T H1T  SING N N 19 
0IL C1T H1TA SING N N 20 
0IL C28 C3T  SING N N 21 
0IL C28 H28  SING N N 22 
0IL C28 H28A SING N N 23 
0IL C28 H28B SING N N 24 
0IL C3E C2E  SING N N 25 
0IL C2E H2E  SING N N 26 
0IL C2E H2EA SING N N 27 
0IL O2E C3E  SING N N 28 
0IL C3F C2F  SING N N 29 
0IL C2F H2F  SING N N 30 
0IL C2F H2FA SING N N 31 
0IL C3S C2S  SING N N 32 
0IL C2S H2S  SING N N 33 
0IL C2S H2SA SING N N 34 
0IL C3T C2T  SING N N 35 
0IL C2T H2T  SING N N 36 
0IL C2T H2TA SING N N 37 
0IL C3E C4E  SING N N 38 
0IL C3E H3E  SING N N 39 
0IL O3E HO3E SING N N 40 
0IL C4F C3F  SING N N 41 
0IL C3F H3F  SING N N 42 
0IL C3F H3FA SING N N 43 
0IL C4S C3S  SING N N 44 
0IL C3S H3S  SING N N 45 
0IL C3S H3SA SING N N 46 
0IL C3T H3T  SING N N 47 
0IL C3T H3TA SING N N 48 
0IL C5E C4E  SING N N 49 
0IL C4E H4E  SING N N 50 
0IL C4E H4EA SING N N 51 
0IL C5F C4F  SING N N 52 
0IL C4F H4F  SING N N 53 
0IL C4F H4FA SING N N 54 
0IL C4S H4S  SING N N 55 
0IL C4S H4SA SING N N 56 
0IL C4S H4SB SING N N 57 
0IL C5E C6E  SING N N 58 
0IL C5E H5E  SING N N 59 
0IL C5E H5EA SING N N 60 
0IL C6F C5F  SING N N 61 
0IL C5F H5F  SING N N 62 
0IL C5F H5FA SING N N 63 
0IL C7E C6E  SING N N 64 
0IL C6E H6E  SING N N 65 
0IL C6E H6EA SING N N 66 
0IL C7F C6F  SING N N 67 
0IL C6F H6F  SING N N 68 
0IL C6F H6FA SING N N 69 
0IL C8E C7E  SING N N 70 
0IL C7E H7E  SING N N 71 
0IL C7E H7EA SING N N 72 
0IL C8F C7F  SING N N 73 
0IL C7F H7F  SING N N 74 
0IL C7F H7FA SING N N 75 
0IL C9E C8E  SING N N 76 
0IL C8E H8E  SING N N 77 
0IL C8E H8EA SING N N 78 
0IL C9F C8F  SING N N 79 
0IL C8F H8F  SING N N 80 
0IL C8F H8FA SING N N 81 
0IL C9E H9E  SING N N 82 
0IL C9E H9EA SING N N 83 
0IL C9F H9F  SING N N 84 
0IL C9F H9FA 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 
0IL SMILES           ACDLabs              12.01 "O=C(O)CC(OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC"                                                                                                         
0IL InChI            InChI                1.03  "InChI=1S/C28H54O4/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(31)32-26(25-27(29)30)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m1/s1" 
0IL InChIKey         InChI                1.03  IYESSKQVAKTOQB-AREMUKBSSA-N                                                                                                                        
0IL SMILES_CANONICAL CACTVS               3.370 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(O)=O"                                                                                                     
0IL SMILES           CACTVS               3.370 "CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(O)=O"                                                                                                      
0IL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O"                                                                                                     
0IL SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)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 
0IL "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-(tetradecanoyloxy)tetradecanoic acid" 
0IL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-3-tetradecanoyloxytetradecanoic 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 
0IL "Create component" 2012-07-10 RCSB 
0IL "Initial release"  2024-10-09 RCSB 
# 
