data_1QW # _chem_comp.id 1QW _chem_comp.name "(2R)-2,3-dihydroxypropyl dodecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H30 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 1-Lauroyl-rac-glycerol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-01 _chem_comp.pdbx_modified_date 2021-03-01 _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 274.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1QW _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 4KE6 _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 1QW CH1 CH1 C 0 1 N N N 4.254 25.590 -3.131 5.412 0.527 0.040 CH1 1QW 1 1QW CH2 CH2 C 0 1 N N R 4.780 26.882 -3.707 6.688 -0.285 -0.194 CH2 1QW 2 1QW CH3 CH3 C 0 1 N N N 6.053 27.295 -3.009 7.905 0.636 -0.083 CH3 1QW 3 1QW OH1 OH1 O 0 1 N N N 2.865 25.423 -3.089 4.253 -0.319 -0.182 OH1 1QW 4 1QW OH2 OH2 O 0 1 N N N 4.967 26.755 -5.080 6.781 -1.319 0.787 OH2 1QW 5 1QW OH3 OH3 O 0 1 N N N 6.876 28.184 -3.681 9.087 -0.095 -0.415 OH3 1QW 6 1QW C1 C1 C 0 1 N N N 2.216 25.267 -1.857 3.046 0.244 -0.016 C1 1QW 7 1QW O1 O1 O 0 1 N N N 1.054 24.935 -1.875 2.961 1.407 0.304 O1 1QW 8 1QW C2 C2 C 0 1 N N N 3.047 24.828 -0.669 1.797 -0.572 -0.229 C2 1QW 9 1QW C3 C3 C 0 1 N N N 2.480 24.914 0.731 0.567 0.303 0.022 C3 1QW 10 1QW C4 C4 C 0 1 N N N 3.146 25.996 1.569 -0.700 -0.526 -0.194 C4 1QW 11 1QW C5 C5 C 0 1 N N N 3.869 25.547 2.817 -1.930 0.349 0.057 C5 1QW 12 1QW C6 C6 C 0 1 N N N 4.495 26.660 3.641 -3.198 -0.480 -0.159 C6 1QW 13 1QW C7 C7 C 0 1 N N N 4.470 26.474 5.147 -4.428 0.395 0.093 C7 1QW 14 1QW C8 C8 C 0 1 N N N 5.328 27.389 6.024 -5.696 -0.434 -0.124 C8 1QW 15 1QW C9 C9 C 0 1 N N N 6.054 26.754 7.200 -6.926 0.440 0.128 C9 1QW 16 1QW C10 C10 C 0 1 N N N 6.365 27.616 8.424 -8.194 -0.388 -0.089 C10 1QW 17 1QW C11 C11 C 0 1 N N N 5.203 28.090 9.282 -9.424 0.486 0.163 C11 1QW 18 1QW C12 C12 C 0 1 N N N 5.501 28.767 10.600 -10.692 -0.342 -0.053 C12 1QW 19 1QW H1 H1 H 0 1 N N N 4.667 24.768 -3.733 5.400 0.898 1.065 H1 1QW 20 1QW H2 H2 H 0 1 N N N 4.627 25.512 -2.099 5.385 1.369 -0.651 H2 1QW 21 1QW H3 H3 H 0 1 N N N 4.028 27.662 -3.516 6.658 -0.729 -1.189 H3 1QW 22 1QW H4 H4 H 0 1 N N N 5.772 27.760 -2.053 7.791 1.474 -0.770 H4 1QW 23 1QW H5 H5 H 0 1 N N N 6.637 26.383 -2.815 7.985 1.011 0.938 H5 1QW 24 1QW H6 H6 H 0 1 N N N 5.298 27.573 -5.432 6.812 -0.996 1.698 H6 1QW 25 1QW H7 H7 H 0 1 N N N 7.641 28.371 -3.150 9.899 0.427 -0.366 H7 1QW 26 1QW H8 H8 H 0 1 N N N 3.310 23.774 -0.839 1.776 -0.943 -1.253 H8 1QW 27 1QW H9 H9 H 0 1 N N N 3.961 25.440 -0.678 1.792 -1.414 0.463 H9 1QW 28 1QW H10 H10 H 0 1 N N N 1.404 25.134 0.662 0.589 0.674 1.047 H10 1QW 29 1QW H11 H11 H 0 1 N N N 2.624 23.944 1.229 0.573 1.145 -0.669 H11 1QW 30 1QW H12 H12 H 0 1 N N N 3.878 26.509 0.928 -0.722 -0.897 -1.218 H12 1QW 31 1QW H13 H13 H 0 1 N N N 3.147 25.016 3.455 -1.909 0.720 1.082 H13 1QW 32 1QW H14 H14 H 0 1 N N N 5.546 26.756 3.332 -3.220 -0.851 -1.183 H14 1QW 33 1QW H15 H15 H 0 1 N N N 3.427 26.604 5.470 -4.407 0.766 1.117 H15 1QW 34 1QW H16 H16 H 0 1 N N N 6.089 27.848 5.376 -5.717 -0.805 -1.148 H16 1QW 35 1QW H17 H17 H 0 1 N N N 4.669 28.172 6.427 -5.702 -1.276 0.568 H17 1QW 36 1QW H18 H18 H 0 1 N N N 5.436 25.912 7.546 -6.905 0.812 1.152 H18 1QW 37 1QW H19 H19 H 0 1 N N N 7.013 26.373 6.820 -6.920 1.283 -0.564 H19 1QW 38 1QW H20 H20 H 0 1 N N N 7.033 27.031 9.074 -8.215 -0.759 -1.113 H20 1QW 39 1QW H21 H21 H 0 1 N N N 4.623 28.802 8.676 -9.403 0.858 1.187 H21 1QW 40 1QW H22 H22 H 0 1 N N N 4.557 29.045 11.091 -10.713 -0.714 -1.078 H22 1QW 41 1QW H23 H23 H 0 1 N N N 6.062 28.077 11.248 -10.697 -1.185 0.638 H23 1QW 42 1QW H24 H24 H 0 1 N N N 6.101 29.671 10.420 -11.568 0.281 0.125 H24 1QW 43 1QW H25 H25 H 0 1 N N N 3.958 27.592 3.409 -3.204 -1.322 0.533 H25 1QW 44 1QW H26 H26 H 0 1 N N N 4.790 25.441 5.349 -4.423 1.237 -0.599 H26 1QW 45 1QW H27 H27 H 0 1 N N N 6.893 28.512 8.066 -8.200 -1.230 0.603 H27 1QW 46 1QW H28 H28 H 0 1 N N N 4.584 27.208 9.504 -9.418 1.329 -0.529 H28 1QW 47 1QW H29 H29 H 0 1 N N N 2.364 26.707 1.875 -0.706 -1.368 0.498 H29 1QW 48 1QW H30 H30 H 0 1 N N N 4.670 24.856 2.516 -1.925 1.191 -0.634 H30 1QW 49 # # 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 1QW OH2 CH2 SING N N 1 1QW CH2 CH1 SING N N 2 1QW CH2 CH3 SING N N 3 1QW OH3 CH3 SING N N 4 1QW CH1 OH1 SING N N 5 1QW OH1 C1 SING N N 6 1QW O1 C1 DOUB N N 7 1QW C1 C2 SING N N 8 1QW C2 C3 SING N N 9 1QW C3 C4 SING N N 10 1QW C4 C5 SING N N 11 1QW C5 C6 SING N N 12 1QW C6 C7 SING N N 13 1QW C7 C8 SING N N 14 1QW C8 C9 SING N N 15 1QW C9 C10 SING N N 16 1QW C10 C11 SING N N 17 1QW C11 C12 SING N N 18 1QW CH1 H1 SING N N 19 1QW CH1 H2 SING N N 20 1QW CH2 H3 SING N N 21 1QW CH3 H4 SING N N 22 1QW CH3 H5 SING N N 23 1QW OH2 H6 SING N N 24 1QW OH3 H7 SING N N 25 1QW C2 H8 SING N N 26 1QW C2 H9 SING N N 27 1QW C3 H10 SING N N 28 1QW C3 H11 SING N N 29 1QW C4 H12 SING N N 30 1QW C5 H13 SING N N 31 1QW C6 H14 SING N N 32 1QW C7 H15 SING N N 33 1QW C8 H16 SING N N 34 1QW C8 H17 SING N N 35 1QW C9 H18 SING N N 36 1QW C9 H19 SING N N 37 1QW C10 H20 SING N N 38 1QW C11 H21 SING N N 39 1QW C12 H22 SING N N 40 1QW C12 H23 SING N N 41 1QW C12 H24 SING N N 42 1QW C6 H25 SING N N 43 1QW C7 H26 SING N N 44 1QW C10 H27 SING N N 45 1QW C11 H28 SING N N 46 1QW C4 H29 SING N N 47 1QW C5 H30 SING N N 48 # # 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 1QW SMILES ACDLabs 12.01 "O=C(OCC(O)CO)CCCCCCCCCCC" 1QW InChI InChI 1.03 "InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1" 1QW InChIKey InChI 1.03 ARIWANIATODDMH-CQSZACIVSA-N 1QW SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCC(=O)OC[C@H](O)CO" 1QW SMILES CACTVS 3.370 "CCCCCCCCCCCC(=O)OC[CH](O)CO" 1QW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC(=O)OC[C@@H](CO)O" 1QW SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC(=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 1QW "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2,3-dihydroxypropyl dodecanoate" 1QW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R)-2,3-bis(oxidanyl)propyl] dodecanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1QW "Create component" 2013-05-01 RCSB 1QW "Initial release" 2013-09-18 RCSB 1QW "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1QW _pdbx_chem_comp_synonyms.name 1-Lauroyl-rac-glycerol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##