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 2016-12-16 _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 # 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.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 -28.829 4.912 -90.702 -1.249 -0.274 -0.003 C1 KR0 1 KR0 O1 O1 O 0 1 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 -29.858 4.261 -89.774 0.000 0.609 0.007 C2 KR0 3 KR0 C3 C3 C 0 1 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 -31.350 3.140 -96.720 7.392 0.613 0.007 C4 KR0 5 KR0 O4 O4 O 0 1 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 -31.075 2.605 -92.887 3.623 -0.061 -0.001 C5 KR0 7 KR0 C6 C6 C 0 1 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 -29.017 6.924 -92.199 -3.623 -0.061 -0.001 C7 KR0 9 KR0 C8 C8 C 0 1 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 -32.001 1.938 -92.450 3.671 -1.268 -0.014 O8 KR0 11 KR0 C9 C9 C 0 1 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 -29.602 7.971 -92.371 -3.671 -1.268 -0.014 O9 KR0 13 KR0 C10 C10 C 0 1 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 -31.750 3.278 -95.249 6.098 -0.204 -0.002 C11 KR0 15 KR0 C12 C12 C 0 1 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 -28.082 7.373 -94.487 -6.098 -0.204 -0.002 C13 KR0 17 KR0 C14 C14 C 0 1 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 -26.055 2.499 -100.351 13.584 -0.596 -0.007 C15 KR0 19 KR0 C16 C16 C 0 1 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 -26.679 7.435 -95.130 -7.392 0.613 0.007 C17 KR0 21 KR0 C18 C18 C 0 1 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 -25.186 6.804 -97.140 -9.887 0.482 0.005 C19 KR0 23 KR0 C20 C20 C 0 1 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 -23.684 6.674 -99.224 -12.382 0.352 0.004 C21 KR0 25 KR0 C22 C22 C 0 1 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 -22.102 6.192 -101.221 -14.877 0.221 0.002 C23 KR0 27 KR0 H1 H1 H 0 1 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 -27.829 4.835 -90.250 -1.249 -0.894 -0.900 H1A KR0 29 KR0 H2 H2 H 0 1 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 -30.602 5.008 -89.459 0.000 1.229 0.903 H2A KR0 31 KR0 H3 H3 H 0 1 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 -31.617 3.147 -90.322 1.249 -0.894 -0.900 H3A KR0 33 KR0 H4 H4 H 0 1 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 -31.585 2.116 -97.045 7.425 1.251 -0.876 H4A KR0 35 KR0 H6 H6 H 0 1 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 -29.250 2.833 -96.293 8.561 -0.953 -0.900 H6A KR0 37 KR0 H8 H8 H 0 1 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 -29.865 3.741 -99.138 9.920 1.101 0.902 H8A KR0 39 KR0 H9 H9 H 0 1 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 -27.599 2.067 -97.977 11.056 -1.084 -0.902 H9A KR0 41 KR0 H10 H10 H 0 1 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 -30.613 1.548 -94.683 4.930 1.362 0.905 H10A KR0 43 KR0 H11 H11 H 0 1 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 -32.732 2.807 -95.093 6.065 -0.842 0.881 H11A KR0 45 KR0 H12 H12 H 0 1 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 -28.664 5.441 -93.704 -4.930 1.382 -0.875 H12A KR0 47 KR0 H13 H13 H 0 1 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 -28.330 8.371 -94.098 -6.065 -0.842 0.881 H13A KR0 49 KR0 H14 H14 H 0 1 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 -28.062 3.151 -100.789 12.415 0.970 0.901 H14A KR0 51 KR0 H15 H15 H 0 1 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 -25.552 1.973 -99.526 13.551 -1.215 -0.903 H15A KR0 53 KR0 H16 H16 H 0 1 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 -25.899 0.801 -101.667 14.910 0.840 0.899 H16A KR0 55 KR0 H16B H16B H 0 0 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 -26.344 8.483 -95.120 -7.425 1.232 0.904 H17 KR0 57 KR0 H17A H17A H 0 0 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 -27.079 5.930 -96.618 -8.561 -0.953 -0.900 H18 KR0 59 KR0 H18A H18A H 0 0 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 -24.645 7.733 -96.906 -9.920 1.101 0.902 H19 KR0 61 KR0 H19A H19A H 0 0 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 -25.513 5.575 -98.882 -11.056 -1.084 -0.902 H20 KR0 63 KR0 H20A H20A H 0 0 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 -23.386 7.733 -99.218 -12.415 0.970 0.901 H21 KR0 65 KR0 H21A H21A H 0 0 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 -23.839 5.088 -100.658 -13.551 -1.215 -0.903 H22 KR0 67 KR0 H22A H22A H 0 0 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 -22.103 5.784 -102.243 -14.910 0.840 0.899 H23 KR0 69 KR0 H23A H23A H 0 0 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 -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" # 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 KR0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "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 #