data_3XQ # _chem_comp.id 3XQ _chem_comp.name "(2S)-2,3-dihydroxypropyl octadecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H42 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-08 _chem_comp.pdbx_modified_date 2018-04-06 _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 358.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3XQ _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 4X5M _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 3XQ C18 C1 C 0 1 N N N 53.289 47.965 -18.730 14.629 0.328 0.030 C18 3XQ 1 3XQ C10 C2 C 0 1 N N N 54.369 53.875 -17.514 4.636 0.460 0.115 C10 3XQ 2 3XQ C9 C3 C 0 1 N N N 54.324 53.612 -18.834 3.374 -0.387 -0.061 C9 3XQ 3 3XQ C17 C4 C 0 1 N N N 52.505 47.819 -17.444 13.367 -0.518 -0.146 C17 3XQ 4 3XQ C11 C5 C 0 1 N N N 55.380 53.165 -16.642 5.872 -0.419 -0.082 C11 3XQ 5 3XQ C8 C6 C 0 1 N N N 52.991 53.504 -19.543 2.138 0.493 0.137 C8 3XQ 6 3XQ C24 C7 C 0 1 N N N 53.397 51.582 -30.088 -11.456 -0.658 0.094 C24 3XQ 7 3XQ C16 C8 C 0 1 N N N 52.051 49.185 -16.975 12.131 0.361 0.051 C16 3XQ 8 3XQ C12 C9 C 0 1 N N N 54.650 52.373 -15.580 7.135 0.427 0.094 C12 3XQ 9 3XQ C7 C10 C 0 1 N N N 52.984 52.261 -20.404 0.876 -0.354 -0.039 C7 3XQ 10 3XQ C15 C11 C 0 1 N N N 52.443 49.382 -15.527 10.869 -0.486 -0.125 C15 3XQ 11 3XQ C13 C12 C 0 1 N N N 53.795 51.316 -16.245 8.371 -0.452 -0.104 C13 3XQ 12 3XQ C6 C13 C 0 1 N N N 53.159 52.660 -21.852 -0.360 0.526 0.158 C6 3XQ 13 3XQ C14 C14 C 0 1 N N N 52.729 50.847 -15.278 9.633 0.394 0.073 C14 3XQ 14 3XQ C5 C15 C 0 1 N N N 52.539 51.607 -22.741 -1.622 -0.321 -0.018 C5 3XQ 15 3XQ C4 C16 C 0 1 N N N 53.506 50.456 -22.902 -2.858 0.559 0.179 C4 3XQ 16 3XQ C3 C17 C 0 1 N N N 52.865 49.380 -23.752 -4.120 -0.288 0.003 C3 3XQ 17 3XQ C2 C18 C 0 1 N N N 53.751 49.064 -24.936 -5.356 0.592 0.201 C2 3XQ 18 3XQ C21 C19 C 0 1 N N N 52.895 49.979 -28.280 -8.963 -0.541 -0.024 C21 3XQ 19 3XQ C1 C20 C 0 1 N N N 52.905 48.924 -26.182 -6.599 -0.242 0.027 C1 3XQ 20 3XQ C22 C21 C 0 1 N N S 53.767 50.248 -29.486 -10.245 0.275 0.160 C22 3XQ 21 3XQ O19 O1 O 0 1 N N N 51.708 49.115 -26.101 -6.506 -1.419 -0.228 O19 3XQ 22 3XQ O25 O2 O 0 1 N N N 54.058 52.600 -29.372 -12.644 0.084 0.381 O25 3XQ 23 3XQ O23 O3 O 0 1 N N N 53.563 49.240 -30.444 -10.340 1.253 -0.877 O23 3XQ 24 3XQ O20 O4 O 0 1 N N N 53.516 49.031 -27.443 -7.810 0.323 0.156 O20 3XQ 25 3XQ H1 H1 H 0 1 N N N 53.620 46.974 -19.073 14.633 1.132 -0.707 H1 3XQ 26 3XQ H2 H2 H 0 1 N N N 52.650 48.424 -19.499 14.643 0.755 1.033 H2 3XQ 27 3XQ H3 H3 H 0 1 N N N 54.167 48.604 -18.554 15.510 -0.299 -0.111 H3 3XQ 28 3XQ H4 H4 H 0 1 N N N 54.560 54.953 -17.410 4.641 1.263 -0.622 H4 3XQ 29 3XQ H5 H5 H 0 1 N N N 53.375 53.638 -17.108 4.651 0.887 1.118 H5 3XQ 30 3XQ H6 H6 H 0 1 N N N 54.841 52.653 -18.984 3.360 -0.813 -1.064 H6 3XQ 31 3XQ H7 H7 H 0 1 N N N 54.886 54.414 -19.336 3.370 -1.190 0.676 H7 3XQ 32 3XQ H8 H8 H 0 1 N N N 51.627 47.181 -17.620 13.353 -0.945 -1.149 H8 3XQ 33 3XQ H9 H9 H 0 1 N N N 53.144 47.360 -16.675 13.363 -1.322 0.591 H9 3XQ 34 3XQ H10 H10 H 0 1 N N N 55.984 52.484 -17.259 5.868 -1.223 0.655 H10 3XQ 35 3XQ H11 H11 H 0 1 N N N 56.037 53.906 -16.162 5.858 -0.846 -1.085 H11 3XQ 36 3XQ H12 H12 H 0 1 N N N 52.838 54.391 -20.176 2.152 0.920 1.140 H12 3XQ 37 3XQ H13 H13 H 0 1 N N N 52.183 53.441 -18.799 2.143 1.296 -0.600 H13 3XQ 38 3XQ H14 H14 H 0 1 N N N 53.707 51.611 -31.143 -11.529 -1.088 -0.905 H14 3XQ 39 3XQ H15 H15 H 0 1 N N N 52.309 51.729 -30.021 -11.340 -1.456 0.826 H15 3XQ 40 3XQ H16 H16 H 0 1 N N N 52.528 49.961 -17.592 12.145 0.788 1.054 H16 3XQ 41 3XQ H17 H17 H 0 1 N N N 50.958 49.260 -17.072 12.135 1.164 -0.686 H17 3XQ 42 3XQ H18 H18 H 0 1 N N N 55.381 51.890 -14.915 7.139 1.230 -0.643 H18 3XQ 43 3XQ H19 H19 H 0 1 N N N 54.010 53.048 -14.993 7.149 0.854 1.097 H19 3XQ 44 3XQ H20 H20 H 0 1 N N N 52.027 51.733 -20.281 0.862 -0.780 -1.042 H20 3XQ 45 3XQ H21 H21 H 0 1 N N N 53.809 51.599 -20.102 0.872 -1.157 0.697 H21 3XQ 46 3XQ H22 H22 H 0 1 N N N 51.620 49.053 -14.876 10.855 -0.912 -1.128 H22 3XQ 47 3XQ H23 H23 H 0 1 N N N 53.343 48.790 -15.307 10.865 -1.289 0.612 H23 3XQ 48 3XQ H24 H24 H 0 1 N N N 53.317 51.741 -17.140 8.366 -1.256 0.633 H24 3XQ 49 3XQ H25 H25 H 0 1 N N N 54.426 50.464 -16.536 8.356 -0.879 -1.106 H25 3XQ 50 3XQ H26 H26 H 0 1 N N N 54.231 52.749 -22.081 -0.346 0.953 1.161 H26 3XQ 51 3XQ H27 H27 H 0 1 N N N 52.665 53.627 -22.029 -0.356 1.329 -0.579 H27 3XQ 52 3XQ H28 H28 H 0 1 N N N 53.083 50.983 -14.245 9.647 0.821 1.076 H28 3XQ 53 3XQ H29 H29 H 0 1 N N N 51.810 51.433 -15.430 9.637 1.197 -0.664 H29 3XQ 54 3XQ H30 H30 H 0 1 N N N 52.318 52.042 -23.727 -1.636 -0.747 -1.021 H30 3XQ 55 3XQ H31 H31 H 0 1 N N N 51.607 51.243 -22.284 -1.626 -1.124 0.719 H31 3XQ 56 3XQ H32 H32 H 0 1 N N N 53.755 50.044 -21.913 -2.844 0.986 1.182 H32 3XQ 57 3XQ H33 H33 H 0 1 N N N 54.424 50.813 -23.392 -2.854 1.362 -0.558 H33 3XQ 58 3XQ H34 H34 H 0 1 N N N 51.887 49.733 -24.112 -4.134 -0.714 -1.000 H34 3XQ 59 3XQ H35 H35 H 0 1 N N N 52.727 48.472 -23.147 -4.124 -1.091 0.740 H35 3XQ 60 3XQ H36 H36 H 0 1 N N N 54.287 48.122 -24.750 -5.342 1.019 1.204 H36 3XQ 61 3XQ H37 H37 H 0 1 N N N 54.478 49.878 -25.077 -5.352 1.395 -0.536 H37 3XQ 62 3XQ H38 H38 H 0 1 N N N 52.744 50.915 -27.722 -8.935 -1.343 0.713 H38 3XQ 63 3XQ H39 H39 H 0 1 N N N 51.922 49.590 -28.613 -8.944 -0.967 -1.027 H39 3XQ 64 3XQ H40 H40 H 0 1 N N N 54.820 50.275 -29.170 -10.222 0.773 1.129 H40 3XQ 65 3XQ H41 H41 H 0 1 N N N 53.833 53.445 -29.742 -13.453 -0.445 0.356 H41 3XQ 66 3XQ H42 H42 H 0 1 N N N 53.794 48.397 -30.072 -10.364 0.880 -1.769 H42 3XQ 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 3XQ O23 C22 SING N N 1 3XQ C24 C22 SING N N 2 3XQ C24 O25 SING N N 3 3XQ C22 C21 SING N N 4 3XQ C21 O20 SING N N 5 3XQ O20 C1 SING N N 6 3XQ C1 O19 DOUB N N 7 3XQ C1 C2 SING N N 8 3XQ C2 C3 SING N N 9 3XQ C3 C4 SING N N 10 3XQ C4 C5 SING N N 11 3XQ C5 C6 SING N N 12 3XQ C6 C7 SING N N 13 3XQ C7 C8 SING N N 14 3XQ C8 C9 SING N N 15 3XQ C9 C10 SING N N 16 3XQ C18 C17 SING N N 17 3XQ C10 C11 SING N N 18 3XQ C17 C16 SING N N 19 3XQ C16 C15 SING N N 20 3XQ C11 C12 SING N N 21 3XQ C13 C12 SING N N 22 3XQ C13 C14 SING N N 23 3XQ C15 C14 SING N N 24 3XQ C18 H1 SING N N 25 3XQ C18 H2 SING N N 26 3XQ C18 H3 SING N N 27 3XQ C10 H4 SING N N 28 3XQ C10 H5 SING N N 29 3XQ C9 H6 SING N N 30 3XQ C9 H7 SING N N 31 3XQ C17 H8 SING N N 32 3XQ C17 H9 SING N N 33 3XQ C11 H10 SING N N 34 3XQ C11 H11 SING N N 35 3XQ C8 H12 SING N N 36 3XQ C8 H13 SING N N 37 3XQ C24 H14 SING N N 38 3XQ C24 H15 SING N N 39 3XQ C16 H16 SING N N 40 3XQ C16 H17 SING N N 41 3XQ C12 H18 SING N N 42 3XQ C12 H19 SING N N 43 3XQ C7 H20 SING N N 44 3XQ C7 H21 SING N N 45 3XQ C15 H22 SING N N 46 3XQ C15 H23 SING N N 47 3XQ C13 H24 SING N N 48 3XQ C13 H25 SING N N 49 3XQ C6 H26 SING N N 50 3XQ C6 H27 SING N N 51 3XQ C14 H28 SING N N 52 3XQ C14 H29 SING N N 53 3XQ C5 H30 SING N N 54 3XQ C5 H31 SING N N 55 3XQ C4 H32 SING N N 56 3XQ C4 H33 SING N N 57 3XQ C3 H34 SING N N 58 3XQ C3 H35 SING N N 59 3XQ C2 H36 SING N N 60 3XQ C2 H37 SING N N 61 3XQ C21 H38 SING N N 62 3XQ C21 H39 SING N N 63 3XQ C22 H40 SING N N 64 3XQ O25 H41 SING N N 65 3XQ O23 H42 SING N N 66 # 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 3XQ SMILES ACDLabs 12.01 "O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC" 3XQ InChI InChI 1.03 "InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1" 3XQ InChIKey InChI 1.03 VBICKXHEKHSIBG-FQEVSTJZSA-N 3XQ SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO" 3XQ SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO" 3XQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O" 3XQ SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCCCC(=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 3XQ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,3-dihydroxypropyl octadecanoate" 3XQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2S)-2,3-bis(oxidanyl)propyl] octadecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3XQ "Create component" 2014-12-08 RCSB 3XQ "Initial release" 2018-04-11 RCSB #