data_A1L01
# 
_chem_comp.id                                    A1L01 
_chem_comp.name                                  "(3~{S})-3-decanoyloxytetradecanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H46 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-22 
_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                        398.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L01 
_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        8WO1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1L01 C35  C1  C 0 1 N N N N N N 181.351 184.639 158.041 -0.520  -4.723 0.743  C35  A1L01 1  
A1L01 C73  C2  C 0 1 N N N N N N 182.143 185.390 159.100 -0.542  -4.303 -0.704 C73  A1L01 2  
A1L01 O52  O1  O 0 1 N N N N N N 181.838 184.634 156.704 -0.029  -3.998 1.575  O52  A1L01 3  
A1L01 O72  O2  O 0 1 N N N N N N 180.143 183.953 158.380 -1.050  -5.901 1.108  O72  A1L01 4  
A1L01 C125 C3  C 0 0 N N S N N N 181.268 186.351 159.894 0.018   -2.885 -0.832 C125 A1L01 5  
A1L01 C243 C4  C 0 0 N N N N N N 181.351 184.768 161.782 -1.871  -1.472 -0.493 C243 A1L01 6  
A1L01 C246 C5  C 0 0 N N N N N N 181.729 187.771 159.596 1.486   -2.875 -0.401 C246 A1L01 7  
A1L01 C249 C6  C 0 0 N N N N N N 181.968 184.454 163.153 -2.770  -0.623 0.368  C249 A1L01 8  
A1L01 C252 C7  C 0 0 N N N N N N 183.259 187.827 159.608 2.081   -1.487 -0.646 C252 A1L01 9  
A1L01 C255 C8  C 0 0 N N N N N N 183.742 188.570 160.855 3.549   -1.477 -0.215 C255 A1L01 10 
A1L01 C258 C9  C 0 0 N N N N N N 185.256 188.395 160.982 4.143   -0.089 -0.461 C258 A1L01 11 
A1L01 C261 C10 C 0 0 N N N N N N 185.886 189.729 161.389 5.611   -0.079 -0.030 C261 A1L01 12 
A1L01 C264 C11 C 0 0 N N N N N N 187.410 189.586 161.384 6.206   1.309  -0.275 C264 A1L01 13 
A1L01 C267 C12 C 0 0 N N N N N N 188.025 190.709 162.222 7.674   1.318  0.156  C267 A1L01 14 
A1L01 C270 C13 C 0 0 N N N N N N 188.641 191.751 161.286 8.268   2.707  -0.089 C270 A1L01 15 
A1L01 C273 C14 C 0 0 N N N N N N 189.616 192.624 162.076 9.736   2.716  0.342  C273 A1L01 16 
A1L01 C276 C15 C 0 0 N N N N N N 190.701 191.733 162.685 10.330  4.105  0.097  C276 A1L01 17 
A1L01 C279 C16 C 0 0 N N N N N N 192.034 192.484 162.696 11.799  4.114  0.527  C279 A1L01 18 
A1L01 C281 C17 C 0 0 N N N N N N 181.835 185.683 164.058 -3.979  -0.167 -0.452 C281 A1L01 19 
A1L01 C285 C18 C 0 0 N N N N N N 183.183 185.992 164.717 -4.892  0.695  0.422  C285 A1L01 20 
A1L01 C288 C19 C 0 0 N N N N N N 183.275 187.493 165.000 -6.101  1.151  -0.398 C288 A1L01 21 
A1L01 C291 C20 C 0 0 N N N N N N 184.238 187.738 166.163 -7.014  2.013  0.477  C291 A1L01 22 
A1L01 C294 C21 C 0 0 N N N N N N 184.489 189.240 166.311 -8.223  2.469  -0.343 C294 A1L01 23 
A1L01 C297 C22 C 0 0 N N N N N N 185.957 189.543 165.997 -9.136  3.331  0.531  C297 A1L01 24 
A1L01 C300 C23 C 0 0 N N N N N N 186.239 191.029 166.223 -10.345 3.787  -0.289 C300 A1L01 25 
A1L01 C302 C24 C 0 0 N N N N N N 187.716 191.215 166.584 -11.258 4.648  0.586  C302 A1L01 26 
A1L01 O240 O3  O 0 0 N N N N N N 181.437 186.110 161.289 -0.742  -1.986 0.018  O240 A1L01 27 
A1L01 O248 O4  O 0 0 N N N N N N 180.379 183.864 161.234 -2.166  -1.690 -1.645 O248 A1L01 28 
A1L01 H1   H1  H 0 1 N N N N N N 182.589 184.661 159.793 0.069   -4.989 -1.291 H1   A1L01 29 
A1L01 H2   H2  H 0 1 N N N N N N 182.942 185.963 158.606 -1.567  -4.324 -1.073 H2   A1L01 30 
A1L01 H3   H3  H 0 1 N N N N N N 179.783 183.542 157.603 -1.013  -6.127 2.047  H3   A1L01 31 
A1L01 H4   H4  H 0 1 N N N N N N 180.216 186.231 159.594 -0.058  -2.556 -1.868 H4   A1L01 32 
A1L01 H5   H5  H 0 1 N N N N N N 181.332 188.453 160.362 1.555   -3.118 0.659  H5   A1L01 33 
A1L01 H6   H6  H 0 1 N N N N N N 181.359 188.076 158.606 2.039   -3.615 -0.980 H6   A1L01 34 
A1L01 H7   H7  H 0 1 N N N N N N 181.440 183.603 163.608 -3.111  -1.207 1.223  H7   A1L01 35 
A1L01 H8   H8  H 0 1 N N N N N N 183.031 184.202 163.029 -2.220  0.249  0.719  H8   A1L01 36 
A1L01 H9   H9  H 0 1 N N N N N N 183.662 186.803 159.614 2.011   -1.244 -1.707 H9   A1L01 37 
A1L01 H10  H10 H 0 1 N N N N N N 183.612 188.354 158.709 1.527   -0.748 -0.067 H10  A1L01 38 
A1L01 H11  H11 H 0 1 N N N N N N 183.500 189.639 160.764 3.618   -1.720 0.845  H11  A1L01 39 
A1L01 H12  H12 H 0 1 N N N N N N 183.247 188.157 161.746 4.102   -2.217 -0.794 H12  A1L01 40 
A1L01 H13  H13 H 0 1 N N N N N N 185.475 187.636 161.747 4.074   0.154  -1.521 H13  A1L01 41 
A1L01 H14  H14 H 0 1 N N N N N N 185.671 188.072 160.016 3.590   0.650  0.118  H14  A1L01 42 
A1L01 H15  H15 H 0 1 N N N N N N 185.587 190.510 160.675 5.680   -0.322 1.031  H15  A1L01 43 
A1L01 H16  H16 H 0 1 N N N N N N 185.545 190.005 162.398 6.164   -0.819 -0.609 H16  A1L01 44 
A1L01 H17  H17 H 0 1 N N N N N N 187.689 188.612 161.813 6.136   1.552  -1.335 H17  A1L01 45 
A1L01 H18  H18 H 0 1 N N N N N N 187.782 189.652 160.351 5.652   2.048  0.304  H18  A1L01 46 
A1L01 H19  H19 H 0 1 N N N N N N 188.806 190.295 162.877 7.743   1.076  1.216  H19  A1L01 47 
A1L01 H20  H20 H 0 1 N N N N N N 187.244 191.181 162.836 8.227   0.579  -0.423 H20  A1L01 48 
A1L01 H21  H21 H 0 1 N N N N N N 187.845 192.380 160.862 8.199   2.950  -1.149 H21  A1L01 49 
A1L01 H22  H22 H 0 1 N N N N N N 189.179 191.242 160.473 7.715   3.446  0.490  H22  A1L01 50 
A1L01 H23  H23 H 0 1 N N N N N N 190.079 193.361 161.404 9.805   2.474  1.402  H23  A1L01 51 
A1L01 H24  H24 H 0 1 N N N N N N 189.075 193.148 162.878 10.289  1.977  -0.237 H24  A1L01 52 
A1L01 H25  H25 H 0 1 N N N N N N 190.422 191.468 163.715 10.261  4.347  -0.964 H25  A1L01 53 
A1L01 H26  H26 H 0 1 N N N N N N 190.802 190.817 162.085 9.777   4.844  0.675  H26  A1L01 54 
A1L01 H27  H27 H 0 1 N N N N N N 192.813 191.843 163.134 12.352  3.375  -0.051 H27  A1L01 55 
A1L01 H28  H28 H 0 1 N N N N N N 192.314 192.749 161.666 12.222  5.103  0.353  H28  A1L01 56 
A1L01 H29  H29 H 0 1 N N N N N N 191.933 193.400 163.296 11.868  3.872  1.588  H29  A1L01 57 
A1L01 H30  H30 H 0 1 N N N N N N 181.517 186.547 163.456 -3.639  0.417  -1.308 H30  A1L01 58 
A1L01 H31  H31 H 0 1 N N N N N N 181.085 185.483 164.837 -4.530  -1.039 -0.804 H31  A1L01 59 
A1L01 H32  H32 H 0 1 N N N N N N 183.267 185.434 165.661 -5.233  0.111  1.277  H32  A1L01 60 
A1L01 H33  H33 H 0 1 N N N N N N 183.999 185.695 164.042 -4.342  1.567  0.774  H33  A1L01 61 
A1L01 H34  H34 H 0 1 N N N N N N 183.644 188.013 164.103 -5.761  1.735  -1.253 H34  A1L01 62 
A1L01 H35  H35 H 0 1 N N N N N N 182.278 187.878 165.263 -6.652  0.278  -0.749 H35  A1L01 63 
A1L01 H36  H36 H 0 1 N N N N N N 183.798 187.347 167.092 -7.355  1.429  1.332  H36  A1L01 64 
A1L01 H37  H37 H 0 1 N N N N N N 185.191 187.225 165.964 -6.464  2.885  0.828  H37  A1L01 65 
A1L01 H38  H38 H 0 1 N N N N N N 184.262 189.550 167.342 -7.883  3.052  -1.199 H38  A1L01 66 
A1L01 H39  H39 H 0 1 N N N N N N 183.843 189.791 165.612 -8.774  1.597  -0.695 H39  A1L01 67 
A1L01 H40  H40 H 0 1 N N N N N N 186.166 189.287 164.948 -9.477  2.747  1.386  H40  A1L01 68 
A1L01 H41  H41 H 0 1 N N N N N N 186.603 188.944 166.656 -8.585  4.203  0.882  H41  A1L01 69 
A1L01 H42  H42 H 0 1 N N N N N N 186.012 191.590 165.304 -10.004 4.370  -1.144 H42  A1L01 70 
A1L01 H43  H43 H 0 1 N N N N N N 185.610 191.401 167.045 -10.896 2.914  -0.640 H43  A1L01 71 
A1L01 H44  H44 H 0 1 N N N N N N 187.922 192.283 166.747 -12.119 4.973  0.002  H44  A1L01 72 
A1L01 H45  H45 H 0 1 N N N N N N 187.942 190.653 167.502 -11.599 4.065  1.441  H45  A1L01 73 
A1L01 H46  H46 H 0 1 N N N N N N 188.344 190.842 165.762 -10.707 5.521  0.937  H46  A1L01 74 
# 
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 
A1L01 O52  C35  DOUB N N 1  
A1L01 C35  O72  SING N N 2  
A1L01 C35  C73  SING N N 3  
A1L01 C73  C125 SING N N 4  
A1L01 C246 C252 SING N N 5  
A1L01 C246 C125 SING N N 6  
A1L01 C252 C255 SING N N 7  
A1L01 C125 O240 SING N N 8  
A1L01 C255 C258 SING N N 9  
A1L01 C258 C261 SING N N 10 
A1L01 O248 C243 DOUB N N 11 
A1L01 C270 C273 SING N N 12 
A1L01 C270 C267 SING N N 13 
A1L01 O240 C243 SING N N 14 
A1L01 C264 C261 SING N N 15 
A1L01 C264 C267 SING N N 16 
A1L01 C243 C249 SING N N 17 
A1L01 C273 C276 SING N N 18 
A1L01 C276 C279 SING N N 19 
A1L01 C249 C281 SING N N 20 
A1L01 C281 C285 SING N N 21 
A1L01 C285 C288 SING N N 22 
A1L01 C288 C291 SING N N 23 
A1L01 C297 C300 SING N N 24 
A1L01 C297 C294 SING N N 25 
A1L01 C291 C294 SING N N 26 
A1L01 C300 C302 SING N N 27 
A1L01 C73  H1   SING N N 28 
A1L01 C73  H2   SING N N 29 
A1L01 O72  H3   SING N N 30 
A1L01 C125 H4   SING N N 31 
A1L01 C246 H5   SING N N 32 
A1L01 C246 H6   SING N N 33 
A1L01 C249 H7   SING N N 34 
A1L01 C249 H8   SING N N 35 
A1L01 C252 H9   SING N N 36 
A1L01 C252 H10  SING N N 37 
A1L01 C255 H11  SING N N 38 
A1L01 C255 H12  SING N N 39 
A1L01 C258 H13  SING N N 40 
A1L01 C258 H14  SING N N 41 
A1L01 C261 H15  SING N N 42 
A1L01 C261 H16  SING N N 43 
A1L01 C264 H17  SING N N 44 
A1L01 C264 H18  SING N N 45 
A1L01 C267 H19  SING N N 46 
A1L01 C267 H20  SING N N 47 
A1L01 C270 H21  SING N N 48 
A1L01 C270 H22  SING N N 49 
A1L01 C273 H23  SING N N 50 
A1L01 C273 H24  SING N N 51 
A1L01 C276 H25  SING N N 52 
A1L01 C276 H26  SING N N 53 
A1L01 C279 H27  SING N N 54 
A1L01 C279 H28  SING N N 55 
A1L01 C279 H29  SING N N 56 
A1L01 C281 H30  SING N N 57 
A1L01 C281 H31  SING N N 58 
A1L01 C285 H32  SING N N 59 
A1L01 C285 H33  SING N N 60 
A1L01 C288 H34  SING N N 61 
A1L01 C288 H35  SING N N 62 
A1L01 C291 H36  SING N N 63 
A1L01 C291 H37  SING N N 64 
A1L01 C294 H38  SING N N 65 
A1L01 C294 H39  SING N N 66 
A1L01 C297 H40  SING N N 67 
A1L01 C297 H41  SING N N 68 
A1L01 C300 H42  SING N N 69 
A1L01 C300 H43  SING N N 70 
A1L01 C302 H44  SING N N 71 
A1L01 C302 H45  SING N N 72 
A1L01 C302 H46  SING N N 73 
# 
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 
A1L01 InChI            InChI                1.06  "InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-15-17-19-22(21-23(25)26)28-24(27)20-18-16-13-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,25,26)/t22-/m0/s1" 
A1L01 InChIKey         InChI                1.06  WLNJGOIHOQOCJP-QFIPXVFZSA-N                                                                                                            
A1L01 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCC[C@@H](CC(O)=O)OC(=O)CCCCCCCCC"                                                                                            
A1L01 SMILES           CACTVS               3.385 "CCCCCCCCCCC[CH](CC(O)=O)OC(=O)CCCCCCCCC"                                                                                              
A1L01 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCC"                                                                                            
A1L01 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCC"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L01 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{S})-3-decanoyloxytetradecanoic 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 
A1L01 "Create component" 2024-04-22 PDBJ 
A1L01 "Initial release"  2024-10-09 RCSB 
# 
