data_A1CB5
# 
_chem_comp.id                                    A1CB5 
_chem_comp.name                                  "(2S)-2,3-dihydroxypropyl heptadecanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H40 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-09 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        344.529 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CB5 
_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        9OHT 
_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_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 
A1CB5 C02 C1  C 0 1 N N N N N N -2.041 17.118 2.747  -10.854 0.684  -0.078 C02 A1CB5 1  
A1CB5 C03 C2  C 0 1 N N S N N N -2.265 17.776 1.356  -9.647  -0.251 -0.162 C03 A1CB5 2  
A1CB5 C05 C3  C 0 1 N N N N N N -3.760 18.103 1.044  -8.362  0.556  0.036  C05 A1CB5 3  
A1CB5 C07 C4  C 0 1 N N N N N N -4.954 18.321 -1.103 -5.999  0.249  -0.022 C07 A1CB5 4  
A1CB5 C08 C5  C 0 1 N N N N N N -4.998 18.816 -2.558 -4.759  -0.586 -0.211 C08 A1CB5 5  
A1CB5 C09 C6  C 0 1 N N N N N N -6.400 18.867 -3.143 -3.520  0.285  0.002  C09 A1CB5 6  
A1CB5 C10 C7  C 0 1 N N N N N N -7.039 20.235 -3.006 -2.261  -0.563 -0.191 C10 A1CB5 7  
A1CB5 C11 C8  C 0 1 N N N N N N -6.296 21.262 -3.848 -1.022  0.308  0.023  C11 A1CB5 8  
A1CB5 C12 C9  C 0 1 N N N N N N -6.905 21.421 -5.249 0.237   -0.540 -0.170 C12 A1CB5 9  
A1CB5 C13 C10 C 0 1 N N N N N N -6.841 22.878 -5.738 1.477   0.331  0.043  C13 A1CB5 10 
A1CB5 C14 C11 C 0 1 N N N N N N -6.369 23.839 -4.629 2.736   -0.517 -0.149 C14 A1CB5 11 
A1CB5 C15 C12 C 0 1 N N N N N N -7.096 25.190 -4.607 3.975   0.355  0.064  C15 A1CB5 12 
A1CB5 C16 C13 C 0 1 N N N N N N -7.605 25.537 -3.195 5.234   -0.493 -0.128 C16 A1CB5 13 
A1CB5 C17 C14 C 0 1 N N N N N N -6.842 26.657 -2.503 6.473   0.378  0.085  C17 A1CB5 14 
A1CB5 C18 C15 C 0 1 N N N N N N -6.104 26.198 -1.260 7.732   -0.470 -0.108 C18 A1CB5 15 
A1CB5 C19 C16 C 0 1 N N N N N N -6.901 26.436 0.014  8.972   0.401  0.106  C19 A1CB5 16 
A1CB5 C20 C17 C 0 1 N N N N N N -5.954 26.513 1.222  10.230  -0.447 -0.087 C20 A1CB5 17 
A1CB5 C21 C18 C 0 1 N N N N N N -4.871 25.420 1.227  11.470  0.424  0.126  C21 A1CB5 18 
A1CB5 C22 C19 C 0 1 N N N N N N -3.811 25.548 2.337  12.729  -0.424 -0.066 C22 A1CB5 19 
A1CB5 C23 C20 C 0 1 N N N N N N -2.587 24.637 2.163  13.968  0.447  0.147  C23 A1CB5 20 
A1CB5 O01 O1  O 0 1 N N N N N N -0.872 16.314 2.810  -12.045 -0.047 -0.378 O01 A1CB5 21 
A1CB5 O04 O2  O 0 1 N N N N N N -1.418 18.924 1.219  -9.745  -1.249 0.856  O04 A1CB5 22 
A1CB5 O06 O3  O 0 1 N N N N N N -3.947 18.789 -0.191 -7.212  -0.309 -0.161 O06 A1CB5 23 
A1CB5 O24 O4  O 0 1 N N N N N N -5.811 17.548 -0.785 -5.902  1.421  0.255  O24 A1CB5 24 
A1CB5 H1  H1  H 0 1 N N N N N N -1.957 17.915 3.500  -10.925 1.096  0.928  H1  A1CB5 25 
A1CB5 H2  H2  H 0 1 N N N N N N -2.911 16.486 2.978  -10.736 1.496  -0.796 H2  A1CB5 26 
A1CB5 H3  H3  H 0 1 N N N N N N -1.949 17.034 0.608  -9.627  -0.732 -1.140 H3  A1CB5 27 
A1CB5 H4  H4  H 0 1 N N N N N N -4.155 18.732 1.855  -8.330  1.372  -0.686 H4  A1CB5 28 
A1CB5 H5  H5  H 0 1 N N N N N N -4.322 17.158 1.006  -8.341  0.963  1.047  H5  A1CB5 29 
A1CB5 H6  H6  H 0 1 N N N N N N -4.389 18.138 -3.174 -4.758  -1.403 0.510  H6  A1CB5 30 
A1CB5 H7  H7  H 0 1 N N N N N N -4.570 19.829 -2.594 -4.747  -0.994 -1.222 H7  A1CB5 31 
A1CB5 H8  H8  H 0 1 N N N N N N -7.027 18.131 -2.619 -3.521  1.102  -0.720 H8  A1CB5 32 
A1CB5 H9  H9  H 0 1 N N N N N N -6.346 18.609 -4.211 -3.532  0.693  1.012  H9  A1CB5 33 
A1CB5 H10 H10 H 0 1 N N N N N N -7.009 20.544 -1.951 -2.259  -1.380 0.531  H10 A1CB5 34 
A1CB5 H11 H11 H 0 1 N N N N N N -8.085 20.180 -3.343 -2.249  -0.971 -1.201 H11 A1CB5 35 
A1CB5 H12 H12 H 0 1 N N N N N N -5.249 20.942 -3.952 -1.023  1.125  -0.699 H12 A1CB5 36 
A1CB5 H13 H13 H 0 1 N N N N N N -6.333 22.234 -3.334 -1.034  0.716  1.033  H13 A1CB5 37 
A1CB5 H14 H14 H 0 1 N N N N N N -7.957 21.102 -5.218 0.239   -1.357 0.552  H14 A1CB5 38 
A1CB5 H15 H15 H 0 1 N N N N N N -6.349 20.784 -5.953 0.250   -0.948 -1.181 H15 A1CB5 39 
A1CB5 H16 H16 H 0 1 N N N N N N -6.139 22.939 -6.583 1.475   1.148  -0.678 H16 A1CB5 40 
A1CB5 H17 H17 H 0 1 N N N N N N -7.843 23.185 -6.071 1.464   0.740  1.054  H17 A1CB5 41 
A1CB5 H18 H18 H 0 1 N N N N N N -6.528 23.347 -3.658 2.737   -1.334 0.573  H18 A1CB5 42 
A1CB5 H19 H19 H 0 1 N N N N N N -5.295 24.029 -4.773 2.748   -0.925 -1.160 H19 A1CB5 43 
A1CB5 H20 H20 H 0 1 N N N N N N -6.401 25.975 -4.939 3.973   1.171  -0.658 H20 A1CB5 44 
A1CB5 H21 H21 H 0 1 N N N N N N -7.953 25.145 -5.295 3.963   0.763  1.075  H21 A1CB5 45 
A1CB5 H22 H22 H 0 1 N N N N N N -8.660 25.839 -3.275 5.235   -1.310 0.593  H22 A1CB5 46 
A1CB5 H23 H23 H 0 1 N N N N N N -7.529 24.634 -2.571 5.246   -0.902 -1.139 H23 A1CB5 47 
A1CB5 H24 H24 H 0 1 N N N N N N -6.110 27.071 -3.212 6.472   1.195  -0.637 H24 A1CB5 48 
A1CB5 H25 H25 H 0 1 N N N N N N -7.557 27.441 -2.215 6.461   0.786  1.095  H25 A1CB5 49 
A1CB5 H26 H26 H 0 1 N N N N N N -5.897 25.121 -1.350 7.734   -1.287 0.614  H26 A1CB5 50 
A1CB5 H27 H27 H 0 1 N N N N N N -5.155 26.749 -1.190 7.744   -0.878 -1.118 H27 A1CB5 51 
A1CB5 H28 H28 H 0 1 N N N N N N -7.455 27.382 -0.075 8.970   1.218  -0.616 H28 A1CB5 52 
A1CB5 H29 H29 H 0 1 N N N N N N -7.610 25.608 0.160  8.959   0.809  1.116  H29 A1CB5 53 
A1CB5 H30 H30 H 0 1 N N N N N N -5.457 27.494 1.212  10.232  -1.264 0.635  H30 A1CB5 54 
A1CB5 H31 H31 H 0 1 N N N N N N -6.552 26.414 2.140  10.243  -0.855 -1.097 H31 A1CB5 55 
A1CB5 H32 H32 H 0 1 N N N N N N -5.371 24.447 1.345  11.468  1.241  -0.595 H32 A1CB5 56 
A1CB5 H33 H33 H 0 1 N N N N N N -4.353 25.451 0.257  11.458  0.832  1.137  H33 A1CB5 57 
A1CB5 H34 H34 H 0 1 N N N N N N -3.462 26.591 2.359  12.730  -1.241 0.656  H34 A1CB5 58 
A1CB5 H35 H35 H 0 1 N N N N N N -4.288 25.301 3.297  12.741  -0.832 -1.077 H35 A1CB5 59 
A1CB5 H36 H36 H 0 1 N N N N N N -1.889 24.797 2.998  13.956  0.856  1.158  H36 A1CB5 60 
A1CB5 H37 H37 H 0 1 N N N N N N -2.911 23.586 2.152  14.865  -0.157 0.010  H37 A1CB5 61 
A1CB5 H38 H38 H 0 1 N N N N N N -2.084 24.876 1.214  13.967  1.264  -0.575 H38 A1CB5 62 
A1CB5 H39 H39 H 0 1 N N N N N N -0.790 15.941 3.680  -12.852 0.484  -0.344 H39 A1CB5 63 
A1CB5 H40 H40 H 0 1 N N N N N N -0.521 18.682 1.417  -9.767  -0.892 1.755  H40 A1CB5 64 
# 
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 
A1CB5 C13 C12 SING N N 1  
A1CB5 C13 C14 SING N N 2  
A1CB5 C12 C11 SING N N 3  
A1CB5 C14 C15 SING N N 4  
A1CB5 C15 C16 SING N N 5  
A1CB5 C11 C10 SING N N 6  
A1CB5 C16 C17 SING N N 7  
A1CB5 C09 C10 SING N N 8  
A1CB5 C09 C08 SING N N 9  
A1CB5 C08 C07 SING N N 10 
A1CB5 C17 C18 SING N N 11 
A1CB5 C18 C19 SING N N 12 
A1CB5 C07 O24 DOUB N N 13 
A1CB5 C07 O06 SING N N 14 
A1CB5 O06 C05 SING N N 15 
A1CB5 C19 C20 SING N N 16 
A1CB5 C05 C03 SING N N 17 
A1CB5 O04 C03 SING N N 18 
A1CB5 C20 C21 SING N N 19 
A1CB5 C21 C22 SING N N 20 
A1CB5 C03 C02 SING N N 21 
A1CB5 C23 C22 SING N N 22 
A1CB5 C02 O01 SING N N 23 
A1CB5 C02 H1  SING N N 24 
A1CB5 C02 H2  SING N N 25 
A1CB5 C03 H3  SING N N 26 
A1CB5 C05 H4  SING N N 27 
A1CB5 C05 H5  SING N N 28 
A1CB5 C08 H6  SING N N 29 
A1CB5 C08 H7  SING N N 30 
A1CB5 C09 H8  SING N N 31 
A1CB5 C09 H9  SING N N 32 
A1CB5 C10 H10 SING N N 33 
A1CB5 C10 H11 SING N N 34 
A1CB5 C11 H12 SING N N 35 
A1CB5 C11 H13 SING N N 36 
A1CB5 C12 H14 SING N N 37 
A1CB5 C12 H15 SING N N 38 
A1CB5 C13 H16 SING N N 39 
A1CB5 C13 H17 SING N N 40 
A1CB5 C14 H18 SING N N 41 
A1CB5 C14 H19 SING N N 42 
A1CB5 C15 H20 SING N N 43 
A1CB5 C15 H21 SING N N 44 
A1CB5 C16 H22 SING N N 45 
A1CB5 C16 H23 SING N N 46 
A1CB5 C17 H24 SING N N 47 
A1CB5 C17 H25 SING N N 48 
A1CB5 C18 H26 SING N N 49 
A1CB5 C18 H27 SING N N 50 
A1CB5 C19 H28 SING N N 51 
A1CB5 C19 H29 SING N N 52 
A1CB5 C20 H30 SING N N 53 
A1CB5 C20 H31 SING N N 54 
A1CB5 C21 H32 SING N N 55 
A1CB5 C21 H33 SING N N 56 
A1CB5 C22 H34 SING N N 57 
A1CB5 C22 H35 SING N N 58 
A1CB5 C23 H36 SING N N 59 
A1CB5 C23 H37 SING N N 60 
A1CB5 C23 H38 SING N N 61 
A1CB5 O01 H39 SING N N 62 
A1CB5 O04 H40 SING N N 63 
# 
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 
A1CB5 SMILES           ACDLabs              14.52   "OCC(O)COC(=O)CCCCCCCCCCCCCCCC"                                                                                      
A1CB5 InChI            InChI                1.06    "InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,21-22H,2-18H2,1H3/t19-/m0/s1" 
A1CB5 InChIKey         InChI                1.06    SVUQHVRAGMNPLW-IBGZPJMESA-N                                                                                          
A1CB5 SMILES_CANONICAL CACTVS               3.385   "CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO"                                                                                 
A1CB5 SMILES           CACTVS               3.385   "CCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO"                                                                                   
A1CB5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O"                                                                                  
A1CB5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCCCCCCCCCCC(=O)OCC(CO)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 
A1CB5 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2,3-dihydroxypropyl heptadecanoate"          
A1CB5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{S})-2,3-bis(oxidanyl)propyl] heptadecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CB5 "Create component" 2025-05-09 RCSB 
A1CB5 "Initial release"  2025-11-19 RCSB 
# 
