data_FGJ # _chem_comp.id FGJ _chem_comp.name "(2R)-3-hydroxypropane-1,2-diyl dihexanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H28 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-29 _chem_comp.pdbx_modified_date 2018-05-11 _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 288.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FGJ _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 6CUD _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 FGJ C4 C1 C 0 1 N N N 209.710 228.134 179.091 -3.653 0.322 -0.336 C4 FGJ 1 FGJ C2 C2 C 0 1 N N N 210.547 228.679 181.418 -5.927 1.350 -0.463 C2 FGJ 2 FGJ C6 C3 C 0 1 N N N 210.572 226.011 180.401 -0.651 -1.607 0.934 C6 FGJ 3 FGJ C5 C4 C 0 1 N N N 210.325 227.034 178.278 -2.724 -0.510 0.510 C5 FGJ 4 FGJ C8 C5 C 0 1 N N N 208.894 224.177 180.393 0.495 -2.445 -1.122 C8 FGJ 5 FGJ C C6 C 0 1 N N N 210.721 229.652 183.743 -8.200 2.378 -0.590 C FGJ 6 FGJ O4 O1 O 0 1 N N N 208.366 223.376 182.921 3.316 -1.646 0.301 O4 FGJ 7 FGJ C9 C7 C 0 1 N N N 208.775 224.474 183.179 2.739 -0.593 0.165 C9 FGJ 8 FGJ C10 C8 C 0 1 N N N 208.330 225.306 184.344 3.525 0.686 0.034 C10 FGJ 9 FGJ C11 C9 C 0 1 N N N 208.352 224.550 185.663 5.021 0.374 0.104 C11 FGJ 10 FGJ C12 C10 C 0 1 N N N 208.210 225.464 186.867 5.819 1.673 -0.029 C12 FGJ 11 FGJ C13 C11 C 0 1 N N N 208.210 224.738 188.195 7.316 1.361 0.041 C13 FGJ 12 FGJ C14 C12 C 0 1 N N N 207.437 225.467 189.267 8.114 2.660 -0.092 C14 FGJ 13 FGJ O3 O2 O 0 1 N N N 209.695 225.116 182.448 1.397 -0.563 0.132 O3 FGJ 14 FGJ C7 C13 C 0 1 N N R 209.350 225.443 181.066 0.706 -1.833 0.264 C7 FGJ 15 FGJ O2 O3 O 0 1 N N N 209.661 223.056 180.803 -0.384 -1.613 -1.882 O2 FGJ 16 FGJ O1 O4 O 0 1 N N N 210.396 225.898 178.970 -1.491 -0.801 0.066 O1 FGJ 17 FGJ O O5 O 0 1 N N N 210.706 227.149 177.145 -3.090 -0.916 1.588 O FGJ 18 FGJ C3 C14 C 0 1 N N N 210.726 228.899 179.926 -4.984 0.505 0.396 C3 FGJ 19 FGJ C1 C15 C 0 1 N N N 210.749 229.926 182.255 -7.258 1.532 0.269 C1 FGJ 20 FGJ H1 H1 H 0 1 N N N 209.216 228.840 178.407 -3.202 1.298 -0.518 H1 FGJ 21 FGJ H2 H2 H 0 1 N N N 208.962 227.694 179.767 -3.827 -0.181 -1.287 H2 FGJ 22 FGJ H3 H3 H 0 1 N N N 209.527 228.307 181.593 -5.476 2.326 -0.645 H3 FGJ 23 FGJ H4 H4 H 0 1 N N N 211.274 227.921 181.745 -6.101 0.847 -1.414 H4 FGJ 24 FGJ H5 H5 H 0 1 N N N 211.463 225.447 180.713 -1.132 -2.569 1.113 H5 FGJ 25 FGJ H6 H6 H 0 1 N N N 210.691 227.068 180.680 -0.507 -1.090 1.882 H6 FGJ 26 FGJ H7 H7 H 0 1 N N N 208.993 224.297 179.304 1.454 -2.524 -1.634 H7 FGJ 27 FGJ H8 H8 H 0 1 N N N 207.839 223.999 180.648 0.056 -3.438 -1.018 H8 FGJ 28 FGJ H9 H9 H 0 1 N N N 210.873 230.593 184.293 -7.749 3.353 -0.772 H9 FGJ 29 FGJ H10 H10 H 0 1 N N N 209.748 229.220 184.018 -8.375 1.875 -1.541 H10 FGJ 30 FGJ H11 H11 H 0 1 N N N 211.522 228.944 184.000 -9.149 2.507 -0.068 H11 FGJ 31 FGJ H12 H12 H 0 1 N N N 208.998 226.176 184.428 3.296 1.157 -0.922 H12 FGJ 32 FGJ H13 H13 H 0 1 N N N 207.302 225.650 184.155 3.257 1.362 0.846 H13 FGJ 33 FGJ H14 H14 H 0 1 N N N 207.521 223.829 185.669 5.250 -0.097 1.060 H14 FGJ 34 FGJ H15 H15 H 0 1 N N N 209.307 224.010 185.743 5.290 -0.302 -0.707 H15 FGJ 35 FGJ H16 H16 H 0 1 N N N 209.049 226.176 186.862 5.590 2.144 -0.985 H16 FGJ 36 FGJ H17 H17 H 0 1 N N N 207.262 226.014 186.774 5.551 2.349 0.783 H17 FGJ 37 FGJ H18 H18 H 0 1 N N N 207.759 223.745 188.051 7.545 0.890 0.997 H18 FGJ 38 FGJ H19 H19 H 0 1 N N N 209.251 224.622 188.531 7.584 0.685 -0.771 H19 FGJ 39 FGJ H20 H20 H 0 1 N N N 207.475 224.891 190.203 9.180 2.438 -0.043 H20 FGJ 40 FGJ H21 H21 H 0 1 N N N 207.882 226.460 189.429 7.885 3.131 -1.048 H21 FGJ 41 FGJ H22 H22 H 0 1 N N N 206.390 225.582 188.950 7.845 3.336 0.719 H22 FGJ 42 FGJ H23 H23 H 0 1 N N N 208.539 226.185 181.043 1.304 -2.510 0.873 H23 FGJ 43 FGJ H24 H24 H 0 1 N N N 209.431 222.824 181.695 -0.563 -1.941 -2.774 H24 FGJ 44 FGJ H25 H25 H 0 1 N N N 211.736 228.568 179.641 -5.435 -0.471 0.578 H25 FGJ 45 FGJ H26 H26 H 0 1 N N N 210.618 229.973 179.714 -4.810 1.008 1.347 H26 FGJ 46 FGJ H27 H27 H 0 1 N N N 211.724 230.366 181.998 -7.709 0.557 0.451 H27 FGJ 47 FGJ H28 H28 H 0 1 N N N 209.949 230.642 182.016 -7.083 2.035 1.220 H28 FGJ 48 # 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 FGJ O C5 DOUB N N 1 FGJ C5 O1 SING N N 2 FGJ C5 C4 SING N N 3 FGJ O1 C6 SING N N 4 FGJ C4 C3 SING N N 5 FGJ C3 C2 SING N N 6 FGJ C8 O2 SING N N 7 FGJ C8 C7 SING N N 8 FGJ C6 C7 SING N N 9 FGJ C7 O3 SING N N 10 FGJ C2 C1 SING N N 11 FGJ C1 C SING N N 12 FGJ O3 C9 SING N N 13 FGJ O4 C9 DOUB N N 14 FGJ C9 C10 SING N N 15 FGJ C10 C11 SING N N 16 FGJ C11 C12 SING N N 17 FGJ C12 C13 SING N N 18 FGJ C13 C14 SING N N 19 FGJ C4 H1 SING N N 20 FGJ C4 H2 SING N N 21 FGJ C2 H3 SING N N 22 FGJ C2 H4 SING N N 23 FGJ C6 H5 SING N N 24 FGJ C6 H6 SING N N 25 FGJ C8 H7 SING N N 26 FGJ C8 H8 SING N N 27 FGJ C H9 SING N N 28 FGJ C H10 SING N N 29 FGJ C H11 SING N N 30 FGJ C10 H12 SING N N 31 FGJ C10 H13 SING N N 32 FGJ C11 H14 SING N N 33 FGJ C11 H15 SING N N 34 FGJ C12 H16 SING N N 35 FGJ C12 H17 SING N N 36 FGJ C13 H18 SING N N 37 FGJ C13 H19 SING N N 38 FGJ C14 H20 SING N N 39 FGJ C14 H21 SING N N 40 FGJ C14 H22 SING N N 41 FGJ C7 H23 SING N N 42 FGJ O2 H24 SING N N 43 FGJ C3 H25 SING N N 44 FGJ C3 H26 SING N N 45 FGJ C1 H27 SING N N 46 FGJ C1 H28 SING N N 47 # 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 FGJ SMILES ACDLabs 12.01 "C(CCCC)C(OCC(CO)OC(=O)CCCCC)=O" FGJ InChI InChI 1.03 "InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1" FGJ InChIKey InChI 1.03 DRUFTGMQJWWIOL-CYBMUJFWSA-N FGJ SMILES_CANONICAL CACTVS 3.385 "CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC" FGJ SMILES CACTVS 3.385 "CCCCCC(=O)OC[CH](CO)OC(=O)CCCCC" FGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC" FGJ SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCC(=O)OCC(CO)OC(=O)CCCCC" # 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 FGJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-hydroxypropane-1,2-diyl dihexanoate" FGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R})-2-hexanoyloxy-3-oxidanyl-propyl] hexanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FGJ "Create component" 2018-03-29 RCSB FGJ "Initial release" 2018-05-16 RCSB #