data_A1H2K
# 
_chem_comp.id                                    A1H2K 
_chem_comp.name                                  "7.10 monoacylglycerol (S-form)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H38 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[(2S)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-19 
_chem_comp.pdbx_modified_date                    2024-03-29 
_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                        342.513 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2K 
_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        8RQP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H2K O1  O1  O 0 1 N N N N N N 4.934  -1.872 -1.170 11.045  1.936  0.099  O1  A1H2K 1  
A1H2K C1  C1  C 0 1 N N N N N N 6.178  -1.303 -1.565 9.692   2.100  0.530  C1  A1H2K 2  
A1H2K C2  C2  C 0 1 N N S N N N 6.389  0.063  -0.954 8.811   1.048  -0.147 C2  A1H2K 3  
A1H2K O2  O2  O 0 1 N N N N N N 7.541  0.678  -1.520 8.789   1.279  -1.556 O2  A1H2K 4  
A1H2K C3  C3  C 0 1 N N N N N N 6.550  0.005  0.550  7.387   1.142  0.407  C3  A1H2K 5  
A1H2K O3  O3  O 0 1 N N N N N N 5.255  -0.235 1.153  6.580   0.070  -0.146 O3  A1H2K 6  
A1H2K C4  C4  C 0 1 N N N N N N 5.202  -0.323 2.496  5.297   0.010  0.242  C4  A1H2K 7  
A1H2K O4  O4  O 0 1 N N N N N N 6.161  -0.220 3.225  4.862   0.828  1.019  O4  A1H2K 8  
A1H2K C5  C5  C 0 1 N N N N N N 3.799  -0.563 2.972  4.398   -1.076 -0.290 C5  A1H2K 9  
A1H2K C6  C6  C 0 1 N N N N N N 2.999  0.710  3.185  2.998   -0.917 0.306  C6  A1H2K 10 
A1H2K C7  C7  C 0 1 N N N N N N 2.532  1.346  1.884  2.085   -2.020 -0.235 C7  A1H2K 11 
A1H2K C8  C8  C 0 1 N N N N N N 1.590  2.532  2.063  0.685   -1.861 0.361  C8  A1H2K 12 
A1H2K C9  C9  C 0 1 N N N N N N 1.235  3.266  0.766  -0.228  -2.963 -0.180 C9  A1H2K 13 
A1H2K C10 C10 C 0 1 N N N N N N 0.422  2.443  -0.190 -1.607  -2.807 0.407  C10 A1H2K 14 
A1H2K C11 C11 C 0 1 N N N N N N -0.836 2.664  -0.533 -2.648  -2.712 -0.383 C11 A1H2K 15 
A1H2K C12 C12 C 0 1 N N N N N N -1.648 1.811  -1.464 -4.027  -2.556 0.204  C12 A1H2K 16 
A1H2K C13 C13 C 0 1 N N N N N N -1.780 0.348  -1.022 -4.692  -1.308 -0.382 C13 A1H2K 17 
A1H2K C14 C14 C 0 1 N N N N N N -2.419 0.119  0.345  -6.092  -1.150 0.214  C14 A1H2K 18 
A1H2K C15 C15 C 0 1 N N N N N N -3.821 0.689  0.532  -6.757  0.098  -0.372 C15 A1H2K 19 
A1H2K C16 C16 C 0 1 N N N N N N -4.883 0.168  -0.429 -8.157  0.257  0.224  C16 A1H2K 20 
A1H2K C17 C17 C 0 1 N N N N N N -5.137 -1.332 -0.351 -8.822  1.504  -0.362 C17 A1H2K 21 
A1H2K C18 C18 C 0 1 N N N N N N -6.316 -1.817 -1.184 -10.222 1.663  0.234  C18 A1H2K 22 
A1H2K C19 C19 C 0 1 N N N N N N -6.562 -3.316 -1.119 -10.887 2.910  -0.352 C19 A1H2K 23 
A1H2K C20 C20 C 0 1 N N N N N N -7.668 -3.797 -2.033 -12.288 3.069  0.244  C20 A1H2K 24 
A1H2K H1  H1  H 0 1 N N N N N N 4.835  -2.727 -1.571 11.661  2.571  0.489  H1  A1H2K 25 
A1H2K H2  H2  H 0 1 N N N N N N 6.992  -1.968 -1.241 9.638   1.978  1.612  H2  A1H2K 26 
A1H2K H3  H3  H 0 1 N N N N N N 6.195  -1.209 -2.661 9.342   3.096  0.258  H3  A1H2K 27 
A1H2K H4  H4  H 0 1 N N N N N N 5.504  0.677  -1.178 9.212   0.054  0.052  H4  A1H2K 28 
A1H2K H5  H5  H 0 1 N N N N N N 7.666  1.535  -1.131 8.442   2.147  -1.807 H5  A1H2K 29 
A1H2K H6  H6  H 0 1 N N N N N N 7.238  -0.811 0.816  7.414   1.054  1.493  H6  A1H2K 30 
A1H2K H7  H7  H 0 1 N N N N N N 6.956  0.960  0.915  6.953   2.103  0.131  H7  A1H2K 31 
A1H2K H8  H8  H 0 1 N N N N N N 3.279  -1.178 2.223  4.341   -1.001 -1.376 H8  A1H2K 32 
A1H2K H9  H9  H 0 1 N N N N N N 3.845  -1.108 3.926  4.802   -2.050 -0.014 H9  A1H2K 33 
A1H2K H10 H10 H 0 1 N N N N N N 2.115  0.470  3.795  3.054   -0.992 1.391  H10 A1H2K 34 
A1H2K H11 H11 H 0 1 N N N N N N 3.629  1.434  3.722  2.594   0.057  0.029  H11 A1H2K 35 
A1H2K H12 H12 H 0 1 N N N N N N 3.419  1.692  1.333  2.029   -1.944 -1.321 H12 A1H2K 36 
A1H2K H13 H13 H 0 1 N N N N N N 2.010  0.578  1.294  2.489   -2.993 0.041  H13 A1H2K 37 
A1H2K H14 H14 H 0 1 N N N N N N 0.657  2.164  2.515  0.742   -1.936 1.446  H14 A1H2K 38 
A1H2K H15 H15 H 0 1 N N N N N N 2.069  3.251  2.744  0.281   -0.887 0.084  H15 A1H2K 39 
A1H2K H16 H16 H 0 1 N N N N N N 0.660  4.168  1.024  -0.284  -2.888 -1.266 H16 A1H2K 40 
A1H2K H17 H17 H 0 1 N N N N N N 2.170  3.558  0.265  0.176   -3.937 0.096  H17 A1H2K 41 
A1H2K H18 H18 H 0 1 N N N N N N 0.910  1.591  -0.640 -1.737  -2.772 1.478  H18 A1H2K 42 
A1H2K H19 H19 H 0 1 N N N N N N -1.320 3.531  -0.108 -2.517  -2.746 -1.455 H19 A1H2K 43 
A1H2K H20 H20 H 0 1 N N N N N N -2.657 2.242  -1.535 -4.626  -3.434 -0.037 H20 A1H2K 44 
A1H2K H21 H21 H 0 1 N N N N N N -1.170 1.830  -2.455 -3.952  -2.453 1.286  H21 A1H2K 45 
A1H2K H22 H22 H 0 1 N N N N N N -2.391 -0.177 -1.772 -4.093  -0.430 -0.141 H22 A1H2K 46 
A1H2K H23 H23 H 0 1 N N N N N N -0.771 -0.090 -1.000 -4.767  -1.411 -1.464 H23 A1H2K 47 
A1H2K H24 H24 H 0 1 N N N N N N -2.472 -0.967 0.514  -6.691  -2.028 -0.027 H24 A1H2K 48 
A1H2K H25 H25 H 0 1 N N N N N N -1.766 0.577  1.103  -6.017  -1.046 1.296  H25 A1H2K 49 
A1H2K H26 H26 H 0 1 N N N N N N -4.147 0.453  1.556  -6.158  0.976  -0.131 H26 A1H2K 50 
A1H2K H27 H27 H 0 1 N N N N N N -3.761 1.780  0.409  -6.832  -0.005 -1.455 H27 A1H2K 51 
A1H2K H28 H28 H 0 1 N N N N N N -5.828 0.687  -0.208 -8.756  -0.622 -0.017 H28 A1H2K 52 
A1H2K H29 H29 H 0 1 N N N N N N -4.564 0.408  -1.454 -8.082  0.360  1.306  H29 A1H2K 53 
A1H2K H30 H30 H 0 1 N N N N N N -4.233 -1.852 -0.700 -8.223  2.382  -0.122 H30 A1H2K 54 
A1H2K H31 H31 H 0 1 N N N N N N -5.328 -1.594 0.700  -8.898  1.401  -1.445 H31 A1H2K 55 
A1H2K H32 H32 H 0 1 N N N N N N -7.222 -1.305 -0.828 -10.822 0.785  -0.007 H32 A1H2K 56 
A1H2K H33 H33 H 0 1 N N N N N N -6.130 -1.545 -2.233 -10.147 1.766  1.316  H33 A1H2K 57 
A1H2K H34 H34 H 0 1 N N N N N N -5.632 -3.832 -1.400 -10.288 3.788  -0.112 H34 A1H2K 58 
A1H2K H35 H35 H 0 1 N N N N N N -6.829 -3.578 -0.085 -10.963 2.807  -1.435 H35 A1H2K 59 
A1H2K H36 H36 H 0 1 N N N N N N -7.783 -4.886 -1.928 -12.887 2.191  0.003  H36 A1H2K 60 
A1H2K H37 H37 H 0 1 N N N N N N -8.611 -3.301 -1.760 -12.212 3.172  1.326  H37 A1H2K 61 
A1H2K H38 H38 H 0 1 N N N N N N -7.414 -3.554 -3.075 -12.762 3.957  -0.174 H38 A1H2K 62 
# 
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 
A1H2K O1  C1  SING N N 1  
A1H2K C1  C2  SING N N 2  
A1H2K C2  O2  SING N N 3  
A1H2K C2  C3  SING N N 4  
A1H2K C3  O3  SING N N 5  
A1H2K O3  C4  SING N N 6  
A1H2K C4  O4  DOUB N N 7  
A1H2K C4  C5  SING N N 8  
A1H2K C5  C6  SING N N 9  
A1H2K C6  C7  SING N N 10 
A1H2K C7  C8  SING N N 11 
A1H2K C8  C9  SING N N 12 
A1H2K C9  C10 SING N N 13 
A1H2K C10 C11 DOUB N E 14 
A1H2K C11 C12 SING N N 15 
A1H2K C12 C13 SING N N 16 
A1H2K C13 C14 SING N N 17 
A1H2K C14 C15 SING N N 18 
A1H2K C15 C16 SING N N 19 
A1H2K C16 C17 SING N N 20 
A1H2K C17 C18 SING N N 21 
A1H2K C18 C19 SING N N 22 
A1H2K C19 C20 SING N N 23 
A1H2K O1  H1  SING N N 24 
A1H2K C1  H2  SING N N 25 
A1H2K C1  H3  SING N N 26 
A1H2K C2  H4  SING N N 27 
A1H2K O2  H5  SING N N 28 
A1H2K C3  H6  SING N N 29 
A1H2K C3  H7  SING N N 30 
A1H2K C5  H8  SING N N 31 
A1H2K C5  H9  SING N N 32 
A1H2K C6  H10 SING N N 33 
A1H2K C6  H11 SING N N 34 
A1H2K C7  H12 SING N N 35 
A1H2K C7  H13 SING N N 36 
A1H2K C8  H14 SING N N 37 
A1H2K C8  H15 SING N N 38 
A1H2K C9  H16 SING N N 39 
A1H2K C9  H17 SING N N 40 
A1H2K C10 H18 SING N N 41 
A1H2K C11 H19 SING N N 42 
A1H2K C12 H20 SING N N 43 
A1H2K C12 H21 SING N N 44 
A1H2K C13 H22 SING N N 45 
A1H2K C13 H23 SING N N 46 
A1H2K C14 H24 SING N N 47 
A1H2K C14 H25 SING N N 48 
A1H2K C15 H26 SING N N 49 
A1H2K C15 H27 SING N N 50 
A1H2K C16 H28 SING N N 51 
A1H2K C16 H29 SING N N 52 
A1H2K C17 H30 SING N N 53 
A1H2K C17 H31 SING N N 54 
A1H2K C18 H32 SING N N 55 
A1H2K C18 H33 SING N N 56 
A1H2K C19 H34 SING N N 57 
A1H2K C19 H35 SING N N 58 
A1H2K C20 H36 SING N N 59 
A1H2K C20 H37 SING N N 60 
A1H2K C20 H38 SING N N 61 
# 
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 
A1H2K InChI            InChI                1.06  "InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h10-11,19,21-22H,2-9,12-18H2,1H3/b11-10+/t19-/m0/s1" 
A1H2K InChIKey         InChI                1.06  XTALOCBNHVPVKU-VYENPZKTSA-N                                                                                                             
A1H2K SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCC/C=C/CCCCCC(=O)OC[C@@H](O)CO"                                                                                                 
A1H2K SMILES           CACTVS               3.385 "CCCCCCCCCC=CCCCCCC(=O)OC[CH](O)CO"                                                                                                     
A1H2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC/C=C/CCCCCC(=O)OC[C@H](CO)O"                                                                                                  
A1H2K SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCC=CCCCCCC(=O)OCC(CO)O"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H2K 
_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})-2,3-bis(oxidanyl)propyl] (~{E})-heptadec-7-enoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H2K "Create component" 2024-01-19 PDBE 
A1H2K "Modify name"      2024-03-11 PDBE 
A1H2K "Initial release"  2024-04-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H2K 
_pdbx_chem_comp_synonyms.name         "[(2S)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
