data_A1L6P
# 
_chem_comp.id                                    A1L6P 
_chem_comp.name                                  "[(2~{S},3~{R})-2-methyl-3-[(2~{S},5~{R})-2-methyl-5-[(2~{S})-2,5,5-trimethyloxolan-2-yl]oxolan-2-yl]-3-oxidanyl-propyl] hexanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H40 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-06 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        384.550 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6P 
_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        9KW8 
_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 
A1L6P C13 C1  C 0 1 N N N N N N -40.249 8.136  5.005  0.770  -3.750 -1.559 C13 A1L6P 1  
A1L6P C20 C2  C 0 1 N N N N N N -42.053 2.555  2.183  6.579  0.698  0.155  C20 A1L6P 2  
A1L6P C21 C3  C 0 1 N N N N N N -42.375 1.079  2.065  7.159  2.114  0.185  C21 A1L6P 3  
A1L6P C22 C4  C 0 1 N N N N N N -43.750 0.837  1.471  8.679  2.038  0.339  C22 A1L6P 4  
A1L6P C24 C5  C 0 1 N N N N N N -41.274 11.038 6.837  -1.578 -2.835 1.851  C24 A1L6P 5  
A1L6P C26 C6  C 0 1 N N N N N N -36.433 11.752 11.901 -4.445 2.593  -1.811 C26 A1L6P 6  
A1L6P C01 C7  C 0 1 N N N N N N -37.879 11.581 12.384 -3.232 2.904  -0.932 C01 A1L6P 7  
A1L6P C02 C8  C 0 1 N N N N N N -38.661 12.903 12.314 -3.697 3.543  0.395  C02 A1L6P 8  
A1L6P C03 C9  C 0 1 N N N N N N -40.034 12.507 11.791 -3.692 2.330  1.364  C03 A1L6P 9  
A1L6P C04 C10 C 0 1 N N S N N N -39.838 11.098 11.166 -2.490 1.520  0.816  C04 A1L6P 10 
A1L6P C06 C11 C 0 1 N N R N N N -39.871 11.224 9.612  -2.636 0.041  1.180  C06 A1L6P 11 
A1L6P C07 C12 C 0 1 N N N N N N -38.531 10.850 8.972  -3.876 -0.574 0.482  C07 A1L6P 12 
A1L6P C08 C13 C 0 1 N N N N N N -38.935 10.385 7.575  -3.506 -2.076 0.428  C08 A1L6P 13 
A1L6P C09 C14 C 0 1 N N S N N N -40.448 10.065 7.685  -1.972 -2.092 0.573  C09 A1L6P 14 
A1L6P C11 C15 C 0 1 N N R N N N -40.826 8.554  7.403  -1.342 -2.778 -0.641 C11 A1L6P 15 
A1L6P C12 C16 C 0 1 N N S N N N -41.412 8.224  5.990  0.164  -2.931 -0.417 C12 A1L6P 16 
A1L6P C14 C17 C 0 1 N N N N N N -42.253 6.920  6.007  0.817  -1.548 -0.378 C14 A1L6P 17 
A1L6P C16 C18 C 0 1 N N N N N N -42.081 5.355  4.239  2.980  -0.568 -0.181 C16 A1L6P 18 
A1L6P C18 C19 C 0 1 N N N N N N -43.044 4.394  3.596  4.478  -0.642 -0.030 C18 A1L6P 19 
A1L6P C19 C20 C 0 1 N N N N N N -42.400 3.014  3.587  5.058  0.774  0.001  C19 A1L6P 20 
A1L6P C25 C21 C 0 1 N N N N N N -40.899 10.125 11.674 -1.177 2.076  1.371  C25 A1L6P 21 
A1L6P C27 C22 C 0 1 N N N N N N -37.851 11.003 13.801 -2.290 3.860  -1.666 C27 A1L6P 22 
A1L6P O05 O1  O 0 1 N N N N N N -38.560 10.636 11.569 -2.540 1.691  -0.611 O05 A1L6P 23 
A1L6P O10 O2  O 0 1 N N N N N N -40.819 10.372 9.021  -1.535 -0.725 0.647  O10 A1L6P 24 
A1L6P O15 O3  O 0 1 N N N N N N -42.624 6.527  4.689  2.254  -1.695 -0.231 O15 A1L6P 25 
A1L6P O17 O4  O 0 1 N N N N N N -40.888 5.144  4.375  2.433  0.507  -0.256 O17 A1L6P 26 
A1L6P O23 O5  O 0 1 N N N N N N -39.636 7.838  7.547  -1.930 -4.068 -0.819 O23 A1L6P 27 
A1L6P H15 H1  H 0 1 N N N N N N -40.635 7.904  4.001  0.522  -3.282 -2.512 H15 A1L6P 28 
A1L6P H13 H2  H 0 1 N N N N N N -39.716 9.098  4.980  1.853  -3.788 -1.443 H13 A1L6P 29 
A1L6P H14 H3  H 0 1 N N N N N N -39.558 7.342  5.324  0.366  -4.762 -1.534 H14 A1L6P 30 
A1L6P H20 H4  H 0 1 N N N N N N -42.645 3.123  1.450  7.002  0.150  -0.687 H20 A1L6P 31 
A1L6P H21 H5  H 0 1 N N N N N N -40.982 2.717  1.994  6.825  0.184  1.084  H21 A1L6P 32 
A1L6P H23 H6  H 0 1 N N N N N N -41.622 0.603  1.420  6.913  2.627  -0.744 H23 A1L6P 33 
A1L6P H22 H7  H 0 1 N N N N N N -42.338 0.627  3.067  6.736  2.662  1.027  H22 A1L6P 34 
A1L6P H24 H8  H 0 1 N N N N N N -43.937 -0.245 1.406  9.093  3.046  0.361  H24 A1L6P 35 
A1L6P H26 H9  H 0 1 N N N N N N -44.513 1.303  2.112  8.926  1.524  1.268  H26 A1L6P 36 
A1L6P H25 H10 H 0 1 N N N N N N -43.797 1.278  0.464  9.103  1.490  -0.503 H25 A1L6P 37 
A1L6P H29 H11 H 0 1 N N N N N N -41.053 10.876 5.772  -1.852 -3.886 1.760  H29 A1L6P 38 
A1L6P H27 H12 H 0 1 N N N N N N -42.345 10.865 7.020  -0.502 -2.752 2.003  H27 A1L6P 39 
A1L6P H28 H13 H 0 1 N N N N N N -41.017 12.072 7.111  -2.100 -2.396 2.702  H28 A1L6P 40 
A1L6P H3D H14 H 0 1 N N N N N N -35.908 10.788 11.966 -4.110 2.140  -2.744 H3D A1L6P 41 
A1L6P H3F H15 H 0 1 N N N N N N -36.434 12.099 10.857 -5.105 1.902  -1.288 H3F A1L6P 42 
A1L6P H3E H16 H 0 1 N N N N N N -35.920 12.492 12.533 -4.982 3.516  -2.028 H3E A1L6P 43 
A1L6P H03 H17 H 0 1 N N N N N N -38.172 13.608 11.626 -2.993 4.306  0.725  H03 A1L6P 44 
A1L6P H02 H18 H 0 1 N N N N N N -38.742 13.360 13.311 -4.699 3.959  0.294  H02 A1L6P 45 
A1L6P H04 H19 H 0 1 N N N N N N -40.764 12.467 12.613 -3.515 2.648  2.391  H04 A1L6P 46 
A1L6P H05 H20 H 0 1 N N N N N N -40.378 13.223 11.030 -4.618 1.760  1.286  H05 A1L6P 47 
A1L6P H06 H21 H 0 1 N N N N N N -40.095 12.271 9.360  -2.701 -0.082 2.261  H06 A1L6P 48 
A1L6P H07 H22 H 0 1 N N N N N N -37.861 11.721 8.920  -4.775 -0.416 1.077  H07 A1L6P 49 
A1L6P H08 H23 H 0 1 N N N N N N -38.038 10.041 9.531  -3.999 -0.167 -0.522 H08 A1L6P 50 
A1L6P H09 H24 H 0 1 N N N N N N -38.760 11.181 6.836  -3.973 -2.614 1.252  H09 A1L6P 51 
A1L6P H1A H25 H 0 1 N N N N N N -38.369 9.487  7.287  -3.803 -2.508 -0.528 H1A A1L6P 52 
A1L6P H11 H26 H 0 1 N N N N N N -41.559 8.240  8.161  -1.516 -2.173 -1.531 H11 A1L6P 53 
A1L6P H12 H27 H 0 1 N N N N N N -42.067 9.054  5.688  0.340  -3.443 0.530  H12 A1L6P 54 
A1L6P H17 H28 H 0 1 N N N N N N -41.659 6.116  6.467  0.599  -1.017 -1.305 H17 A1L6P 55 
A1L6P H16 H29 H 0 1 N N N N N N -43.164 7.089  6.601  0.422  -0.983 0.466  H16 A1L6P 56 
A1L6P H18 H30 H 0 1 N N N N N N -43.981 4.364  4.171  4.724  -1.156 0.900  H18 A1L6P 57 
A1L6P H19 H31 H 0 1 N N N N N N -43.257 4.713  2.565  4.901  -1.190 -0.871 H19 A1L6P 58 
A1L6P H2B H32 H 0 1 N N N N N N -41.478 3.049  4.187  4.635  1.322  0.843  H2B A1L6P 59 
A1L6P H2A H33 H 0 1 N N N N N N -43.101 2.293  4.033  4.812  1.287  -0.928 H2A A1L6P 60 
A1L6P H3C H34 H 0 1 N N N N N N -40.739 9.137  11.218 -1.146 1.925  2.450  H3C A1L6P 61 
A1L6P H3B H35 H 0 1 N N N N N N -40.825 10.040 12.768 -0.338 1.557  0.907  H3B A1L6P 62 
A1L6P H3A H36 H 0 1 N N N N N N -41.898 10.497 11.402 -1.112 3.141  1.151  H3A A1L6P 63 
A1L6P H3I H37 H 0 1 N N N N N N -37.283 10.061 13.802 -2.813 4.792  -1.882 H3I A1L6P 64 
A1L6P H3H H38 H 0 1 N N N N N N -37.370 11.722 14.481 -1.422 4.068  -1.040 H3H A1L6P 65 
A1L6P H3G H39 H 0 1 N N N N N N -38.880 10.811 14.139 -1.963 3.402  -2.600 H3G A1L6P 66 
A1L6P H3J H40 H 0 1 N N N N N N -39.800 6.916  7.388  -1.813 -4.661 -0.064 H3J A1L6P 67 
# 
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 
A1L6P C03 C02 SING N N 1  
A1L6P C03 C04 SING N N 2  
A1L6P C02 C01 SING N N 3  
A1L6P C01 C26 SING N N 4  
A1L6P C01 C27 SING N N 5  
A1L6P C01 O05 SING N N 6  
A1L6P O05 C04 SING N N 7  
A1L6P C04 C25 SING N N 8  
A1L6P C04 C06 SING N N 9  
A1L6P C06 O10 SING N N 10 
A1L6P C06 C07 SING N N 11 
A1L6P O10 C09 SING N N 12 
A1L6P C07 C08 SING N N 13 
A1L6P C08 C09 SING N N 14 
A1L6P C09 C24 SING N N 15 
A1L6P C09 C11 SING N N 16 
A1L6P C11 O23 SING N N 17 
A1L6P C11 C12 SING N N 18 
A1L6P C12 C13 SING N N 19 
A1L6P C12 C14 SING N N 20 
A1L6P C14 O15 SING N N 21 
A1L6P O15 C16 SING N N 22 
A1L6P C16 O17 DOUB N N 23 
A1L6P C16 C18 SING N N 24 
A1L6P C18 C19 SING N N 25 
A1L6P C19 C20 SING N N 26 
A1L6P C20 C21 SING N N 27 
A1L6P C21 C22 SING N N 28 
A1L6P C13 H15 SING N N 29 
A1L6P C13 H13 SING N N 30 
A1L6P C13 H14 SING N N 31 
A1L6P C20 H20 SING N N 32 
A1L6P C20 H21 SING N N 33 
A1L6P C21 H23 SING N N 34 
A1L6P C21 H22 SING N N 35 
A1L6P C22 H24 SING N N 36 
A1L6P C22 H26 SING N N 37 
A1L6P C22 H25 SING N N 38 
A1L6P C24 H29 SING N N 39 
A1L6P C24 H27 SING N N 40 
A1L6P C24 H28 SING N N 41 
A1L6P C26 H3D SING N N 42 
A1L6P C26 H3F SING N N 43 
A1L6P C26 H3E SING N N 44 
A1L6P C02 H03 SING N N 45 
A1L6P C02 H02 SING N N 46 
A1L6P C03 H04 SING N N 47 
A1L6P C03 H05 SING N N 48 
A1L6P C06 H06 SING N N 49 
A1L6P C07 H07 SING N N 50 
A1L6P C07 H08 SING N N 51 
A1L6P C08 H09 SING N N 52 
A1L6P C08 H1A SING N N 53 
A1L6P C11 H11 SING N N 54 
A1L6P C12 H12 SING N N 55 
A1L6P C14 H17 SING N N 56 
A1L6P C14 H16 SING N N 57 
A1L6P C18 H18 SING N N 58 
A1L6P C18 H19 SING N N 59 
A1L6P C19 H2B SING N N 60 
A1L6P C19 H2A SING N N 61 
A1L6P C25 H3C SING N N 62 
A1L6P C25 H3B SING N N 63 
A1L6P C25 H3A SING N N 64 
A1L6P C27 H3I SING N N 65 
A1L6P C27 H3H SING N N 66 
A1L6P C27 H3G SING N N 67 
A1L6P O23 H3J SING N N 68 
# 
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 
A1L6P InChI            InChI                1.06  "InChI=1S/C22H40O5/c1-7-8-9-10-18(23)25-15-16(2)19(24)22(6)12-11-17(26-22)21(5)14-13-20(3,4)27-21/h16-17,19,24H,7-15H2,1-6H3/t16-,17+,19+,21+,22+/m1/s1" 
A1L6P InChIKey         InChI                1.06  WEWKCWFBYOEHQB-ZUCBFVJTSA-N                                                                                                                              
A1L6P SMILES_CANONICAL CACTVS               3.385 "CCCCCC(=O)OC[C@H](C)[C@@H](O)[C@]1(C)CC[C@@H](O1)[C@]2(C)CCC(C)(C)O2"                                                                                   
A1L6P SMILES           CACTVS               3.385 "CCCCCC(=O)OC[CH](C)[CH](O)[C]1(C)CC[CH](O1)[C]2(C)CCC(C)(C)O2"                                                                                          
A1L6P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC(=O)OC[C@H](C)[C@H]([C@@]1(CC[C@@H](O1)[C@@]2(CCC(O2)(C)C)C)C)O"                                                                                  
A1L6P SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCC(=O)OCC(C)C(C1(CCC(O1)C2(CCC(O2)(C)C)C)C)O"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L6P 
_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        "[(2~{S},3~{R})-2-methyl-3-[(2~{S},5~{R})-2-methyl-5-[(2~{S})-2,5,5-trimethyloxolan-2-yl]oxolan-2-yl]-3-oxidanyl-propyl] hexanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L6P "Create component" 2024-12-06 PDBJ 
A1L6P "Initial release"  2025-12-10 RCSB 
# 
