data_KR0
# 
_chem_comp.id                                    KR0 
_chem_comp.name                                  "3-decanoyloxypropyl decanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H44 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-09 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        384.593 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KR0 
_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        5FQ6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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 
KR0 C1   C1   C 0 1 N N N N N N -28.829 4.912 -90.702  -1.249  -0.274 -0.003 C1   KR0 1  
KR0 O1   O1   O 0 1 N N N N N N -29.156 6.284 -90.895  -2.435  0.564  0.006  O1   KR0 2  
KR0 C2   C2   C 0 1 N N N N N N -29.858 4.261 -89.774  0.000   0.609  0.007  C2   KR0 3  
KR0 C3   C3   C 0 1 N N N N N N -30.539 3.149 -90.540  1.249   -0.274 -0.003 C3   KR0 4  
KR0 C4   C4   C 0 1 N N N N N N -31.350 3.140 -96.720  7.392   0.613  0.007  C4   KR0 5  
KR0 O4   O4   O 0 1 N N N N N N -30.321 3.398 -91.936  2.435   0.564  0.006  O4   KR0 6  
KR0 C5   C5   C 0 1 N N N N N N -31.075 2.605 -92.887  3.623   -0.061 -0.001 C5   KR0 7  
KR0 C6   C6   C 0 1 N N N N N N -29.860 3.405 -97.008  8.594   -0.334 -0.004 C6   KR0 8  
KR0 C7   C7   C 0 1 N N N N N N -29.017 6.924 -92.199  -3.623  -0.061 -0.001 C7   KR0 9  
KR0 C8   C8   C 0 1 N N N N N N -29.481 2.983 -98.439  9.887   0.482  0.005  C8   KR0 10 
KR0 O8   O8   O 0 1 N N N N N N -32.001 1.938 -92.450  3.671   -1.268 -0.014 O8   KR0 11 
KR0 C9   C9   C 0 1 N N N N N N -27.975 2.842 -98.661  11.089  -0.465 -0.005 C9   KR0 12 
KR0 O9   O9   O 0 1 N N N N N N -29.602 7.971 -92.371  -3.671  -1.268 -0.014 O9   KR0 13 
KR0 C10  C10  C 0 1 N N N N N N -30.714 2.594 -94.358  4.897   0.744  0.008  C10  KR0 14 
KR0 C11  C11  C 0 1 N N N N N N -31.750 3.278 -95.249  6.098   -0.204 -0.002 C11  KR0 15 
KR0 C12  C12  C 0 1 N N N N N N -28.189 6.361 -93.333  -4.897  0.744  0.008  C12  KR0 16 
KR0 C13  C13  C 0 1 N N N N N N -28.082 7.373 -94.487  -6.098  -0.204 -0.002 C13  KR0 17 
KR0 C14  C14  C 0 1 N N N N N N -27.572 2.455 -100.092 12.382  0.352  0.004  C14  KR0 18 
KR0 C15  C15  C 0 1 N N N N N N -26.055 2.499 -100.351 13.584  -0.596 -0.007 C15  KR0 19 
KR0 C16  C16  C 0 1 N N N N N N -25.608 1.862 -101.658 14.877  0.221  0.002  C16  KR0 20 
KR0 C17  C17  C 0 1 N N N N N N -26.679 7.435 -95.130  -7.392  0.613  0.007  C17  KR0 21 
KR0 C18  C18  C 0 1 N N N N N N -26.609 6.924 -96.580  -8.594  -0.334 -0.004 C18  KR0 22 
KR0 C19  C19  C 0 1 N N N N N N -25.186 6.804 -97.140  -9.887  0.482  0.005  C19  KR0 23 
KR0 C20  C20  C 0 1 N N N N N N -25.117 6.577 -98.660  -11.089 -0.465 -0.005 C20  KR0 24 
KR0 C21  C21  C 0 1 N N N N N N -23.684 6.674 -99.224  -12.382 0.352  0.004  C21  KR0 25 
KR0 C22  C22  C 0 1 N N N N N N -23.513 6.139 -100.651 -13.584 -0.596 -0.007 C22  KR0 26 
KR0 C23  C23  C 0 1 N N N N N N -22.102 6.192 -101.221 -14.877 0.221  0.002  C23  KR0 27 
KR0 H1   H1   H 0 1 N N N N N N -28.834 4.395 -91.673  -1.249  -0.913 0.880  H1   KR0 28 
KR0 H1A  H1A  H 0 1 N N N N N N -27.829 4.835 -90.250  -1.249  -0.894 -0.900 H1A  KR0 29 
KR0 H2   H2   H 0 1 N N N N N N -29.354 3.849 -88.887  -0.000  1.248  -0.876 H2   KR0 30 
KR0 H2A  H2A  H 0 1 N N N N N N -30.602 5.008 -89.459  0.000   1.229  0.903  H2A  KR0 31 
KR0 H3   H3   H 0 1 N N N N N N -30.106 2.178 -90.259  1.249   -0.913 0.880  H3   KR0 32 
KR0 H3A  H3A  H 0 1 N N N N N N -31.617 3.147 -90.322  1.249   -0.894 -0.900 H3A  KR0 33 
KR0 H4   H4   H 0 1 N N N N N N -31.945 3.856 -97.306  7.425   1.232  0.904  H4   KR0 34 
KR0 H4A  H4A  H 0 1 N N N N N N -31.585 2.116 -97.045  7.425   1.251  -0.876 H4A  KR0 35 
KR0 H6   H6   H 0 1 N N N N N N -29.657 4.479 -96.886  8.561   -0.973 0.879  H6   KR0 36 
KR0 H6A  H6A  H 0 1 N N N N N N -29.250 2.833 -96.293  8.561   -0.953 -0.900 H6A  KR0 37 
KR0 H8   H8   H 0 1 N N N N N N -29.955 2.014 -98.652  9.920   1.120  -0.878 H8   KR0 38 
KR0 H8A  H8A  H 0 1 N N N N N N -29.865 3.741 -99.138  9.920   1.101  0.902  H8A  KR0 39 
KR0 H9   H9   H 0 1 N N N N N N -27.501 3.805 -98.420  11.056  -1.103 0.878  H9   KR0 40 
KR0 H9A  H9A  H 0 1 N N N N N N -27.599 2.067 -97.977  11.056  -1.084 -0.902 H9A  KR0 41 
KR0 H10  H10  H 0 1 N N N N N N -29.752 3.112 -94.483  4.930   1.382  -0.875 H10  KR0 42 
KR0 H10A H10A H 0 0 N N N N N N -30.613 1.548 -94.683  4.930   1.362  0.905  H10A KR0 43 
KR0 H11  H11  H 0 1 N N N N N N -31.809 4.345 -94.986  6.065   -0.822 -0.899 H11  KR0 44 
KR0 H11A H11A H 0 0 N N N N N N -32.732 2.807 -95.093  6.065   -0.842 0.881  H11A KR0 45 
KR0 H12  H12  H 0 1 N N N N N N -27.180 6.129 -92.962  -4.930  1.362  0.905  H12  KR0 46 
KR0 H12A H12A H 0 0 N N N N N N -28.664 5.441 -93.704  -4.930  1.382  -0.875 H12A KR0 47 
KR0 H13  H13  H 0 1 N N N N N N -28.808 7.092 -95.264  -6.065  -0.822 -0.899 H13  KR0 48 
KR0 H13A H13A H 0 0 N N N N N N -28.330 8.371 -94.098  -6.065  -0.842 0.881  H13A KR0 49 
KR0 H14  H14  H 0 1 N N N N N N -27.926 1.432 -100.286 12.415  0.990  -0.879 H14  KR0 50 
KR0 H14A H14A H 0 0 N N N N N N -28.062 3.151 -100.789 12.415  0.970  0.901  H14A KR0 51 
KR0 H15  H15  H 0 1 N N N N N N -25.741 3.553 -100.360 13.551  -1.234 0.877  H15  KR0 52 
KR0 H15A H15A H 0 0 N N N N N N -25.552 1.973 -99.526  13.551  -1.215 -0.903 H15A KR0 53 
KR0 H16  H16  H 0 1 N N N N N N -24.515 1.943 -101.751 14.910  0.859  -0.881 H16  KR0 54 
KR0 H16A H16A H 0 0 N N N N N N -25.899 0.801 -101.667 14.910  0.840  0.899  H16A KR0 55 
KR0 H16B H16B H 0 0 N N N N N N -26.087 2.381 -102.501 15.733  -0.454 -0.005 H16B KR0 56 
KR0 H17  H17  H 0 1 N N N N N N -26.344 8.483 -95.120  -7.425  1.232  0.904  H17  KR0 57 
KR0 H17A H17A H 0 0 N N N N N N -25.996 6.826 -94.520  -7.425  1.251  -0.876 H17A KR0 58 
KR0 H18  H18  H 0 1 N N N N N N -27.079 5.930 -96.618  -8.561  -0.953 -0.900 H18  KR0 59 
KR0 H18A H18A H 0 0 N N N N N N -27.173 7.621 -97.218  -8.561  -0.973 0.879  H18A KR0 60 
KR0 H19  H19  H 0 1 N N N N N N -24.645 7.733 -96.906  -9.920  1.101  0.902  H19  KR0 61 
KR0 H19A H19A H 0 0 N N N N N N -24.691 5.957 -96.643  -9.920  1.120  -0.878 H19A KR0 62 
KR0 H20  H20  H 0 1 N N N N N N -25.513 5.575 -98.882  -11.056 -1.084 -0.902 H20  KR0 63 
KR0 H20A H20A H 0 0 N N N N N N -25.740 7.336 -99.156  -11.056 -1.103 0.878  H20A KR0 64 
KR0 H21  H21  H 0 1 N N N N N N -23.386 7.733 -99.218  -12.415 0.970  0.901  H21  KR0 65 
KR0 H21A H21A H 0 0 N N N N N N -23.017 6.102 -98.562  -12.415 0.990  -0.879 H21A KR0 66 
KR0 H22  H22  H 0 1 N N N N N N -23.839 5.088 -100.658 -13.551 -1.215 -0.903 H22  KR0 67 
KR0 H22A H22A H 0 0 N N N N N N -24.165 6.729 -101.312 -13.551 -1.234 0.877  H22A KR0 68 
KR0 H23  H23  H 0 1 N N N N N N -22.103 5.784 -102.243 -14.910 0.840  0.899  H23  KR0 69 
KR0 H23A H23A H 0 0 N N N N N N -21.755 7.235 -101.243 -14.910 0.859  -0.881 H23A KR0 70 
KR0 H23B H23B H 0 0 N N N N N N -21.429 5.595 -100.589 -15.733 -0.454 -0.005 H23B KR0 71 
# 
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 
KR0 C1  O1   SING N N 1  
KR0 C1  C2   SING N N 2  
KR0 O1  C7   SING N N 3  
KR0 C2  C3   SING N N 4  
KR0 C3  O4   SING N N 5  
KR0 C4  C6   SING N N 6  
KR0 C4  C11  SING N N 7  
KR0 O4  C5   SING N N 8  
KR0 C5  O8   DOUB N N 9  
KR0 C5  C10  SING N N 10 
KR0 C6  C8   SING N N 11 
KR0 C7  O9   DOUB N N 12 
KR0 C7  C12  SING N N 13 
KR0 C8  C9   SING N N 14 
KR0 C9  C14  SING N N 15 
KR0 C10 C11  SING N N 16 
KR0 C12 C13  SING N N 17 
KR0 C13 C17  SING N N 18 
KR0 C14 C15  SING N N 19 
KR0 C15 C16  SING N N 20 
KR0 C17 C18  SING N N 21 
KR0 C18 C19  SING N N 22 
KR0 C19 C20  SING N N 23 
KR0 C20 C21  SING N N 24 
KR0 C21 C22  SING N N 25 
KR0 C22 C23  SING N N 26 
KR0 C1  H1   SING N N 27 
KR0 C1  H1A  SING N N 28 
KR0 C2  H2   SING N N 29 
KR0 C2  H2A  SING N N 30 
KR0 C3  H3   SING N N 31 
KR0 C3  H3A  SING N N 32 
KR0 C4  H4   SING N N 33 
KR0 C4  H4A  SING N N 34 
KR0 C6  H6   SING N N 35 
KR0 C6  H6A  SING N N 36 
KR0 C8  H8   SING N N 37 
KR0 C8  H8A  SING N N 38 
KR0 C9  H9   SING N N 39 
KR0 C9  H9A  SING N N 40 
KR0 C10 H10  SING N N 41 
KR0 C10 H10A SING N N 42 
KR0 C11 H11  SING N N 43 
KR0 C11 H11A SING N N 44 
KR0 C12 H12  SING N N 45 
KR0 C12 H12A SING N N 46 
KR0 C13 H13  SING N N 47 
KR0 C13 H13A SING N N 48 
KR0 C14 H14  SING N N 49 
KR0 C14 H14A SING N N 50 
KR0 C15 H15  SING N N 51 
KR0 C15 H15A SING N N 52 
KR0 C16 H16  SING N N 53 
KR0 C16 H16A SING N N 54 
KR0 C16 H16B SING N N 55 
KR0 C17 H17  SING N N 56 
KR0 C17 H17A SING N N 57 
KR0 C18 H18  SING N N 58 
KR0 C18 H18A SING N N 59 
KR0 C19 H19  SING N N 60 
KR0 C19 H19A SING N N 61 
KR0 C20 H20  SING N N 62 
KR0 C20 H20A SING N N 63 
KR0 C21 H21  SING N N 64 
KR0 C21 H21A SING N N 65 
KR0 C22 H22  SING N N 66 
KR0 C22 H22A SING N N 67 
KR0 C23 H23  SING N N 68 
KR0 C23 H23A SING N N 69 
KR0 C23 H23B SING N N 70 
# 
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 
KR0 InChI            InChI                1.03  "InChI=1S/C23H44O4/c1-3-5-7-9-11-13-15-18-22(24)26-20-17-21-27-23(25)19-16-14-12-10-8-6-4-2/h3-21H2,1-2H3" 
KR0 InChIKey         InChI                1.03  PXVAQENAIBBOHT-UHFFFAOYSA-N                                                                                
KR0 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC"                                                                        
KR0 SMILES           CACTVS               3.385 "CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC"                                                                        
KR0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC"                                                                        
KR0 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           KR0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.7.6 
_pdbx_chem_comp_identifier.identifier        "3-decanoyloxypropyl decanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KR0 "Create component" 2015-12-09 EBI  
KR0 "Initial release"  2016-12-21 RCSB 
KR0 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            KR0 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Lipid/lipid-like 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
