data_GYM # _chem_comp.id GYM _chem_comp.name "(2R)-2,3-dihydroxypropyl tetradecanoate" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C17 H34 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 302.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GYM _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 2WEX _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 GYM O21 O21 O 0 1 N N N 9.858 8.039 27.450 10.261 -0.094 0.403 O21 GYM 1 GYM C20 C20 C 0 1 N N N 8.603 8.744 27.199 9.077 0.642 0.088 C20 GYM 2 GYM C18 C18 C 0 1 N N S 8.594 9.850 26.123 7.862 -0.283 0.181 C18 GYM 3 GYM O19 O19 O 0 1 N N N 7.272 10.316 25.740 7.956 -1.295 -0.823 O19 GYM 4 GYM C17 C17 C 0 1 N N N 9.357 9.439 24.875 6.584 0.530 -0.032 C17 GYM 5 GYM O2 O2 O 0 1 N N N 9.318 8.024 24.772 5.427 -0.323 0.173 O2 GYM 6 GYM C1 C1 C 0 1 N N N 8.910 7.431 23.516 4.219 0.242 0.022 C1 GYM 7 GYM O1 O1 O 0 1 N N N 9.515 7.783 22.495 4.130 1.411 -0.271 O1 GYM 8 GYM C2 C2 C 0 1 N N N 7.775 6.425 23.526 2.972 -0.582 0.219 C2 GYM 9 GYM C3 C3 C 0 1 N N N 8.325 5.045 23.903 1.740 0.296 -0.010 C3 GYM 10 GYM C4 C4 C 0 1 N N N 7.983 4.680 25.336 0.474 -0.540 0.189 C4 GYM 11 GYM C5 C5 C 0 1 N N N 7.550 3.223 25.527 -0.758 0.337 -0.040 C5 GYM 12 GYM C6 C6 C 0 1 N N N 7.264 3.038 27.007 -2.024 -0.499 0.160 C6 GYM 13 GYM C7 C7 C 0 1 N N N 6.645 1.732 27.435 -3.256 0.378 -0.069 C7 GYM 14 GYM C8 C8 C 0 1 N N N 7.702 0.727 27.869 -4.522 -0.458 0.130 C8 GYM 15 GYM C9 C9 C 0 1 N N N 7.045 -0.636 27.849 -5.754 0.420 -0.099 C9 GYM 16 GYM C10 C10 C 0 1 N N N 7.521 -1.542 26.737 -7.020 -0.417 0.101 C10 GYM 17 GYM C11 C11 C 0 1 N N N 6.778 -2.869 26.601 -8.252 0.461 -0.128 C11 GYM 18 GYM C12 C12 C 0 1 N N N 6.768 -3.223 25.118 -9.518 -0.375 0.072 C12 GYM 19 GYM C13 C13 C 0 1 N N N 6.409 -4.667 24.831 -10.750 0.502 -0.158 C13 GYM 20 GYM C14 C14 C 0 1 N N N 4.941 -4.870 24.491 -12.016 -0.334 0.042 C14 GYM 21 GYM H21 H21 H 0 1 N N N 10.306 7.886 26.626 11.072 0.431 0.363 H21 GYM 22 GYM H17 H17 H 0 1 N N N 8.891 9.891 23.987 6.556 1.357 0.678 H17 GYM 23 GYM H71 H71 H 0 1 N N N 10.399 9.784 24.939 6.569 0.924 -1.048 H71 GYM 24 GYM H18 H18 H 0 1 N N N 9.102 10.693 26.613 7.835 -0.750 1.166 H18 GYM 25 GYM H19 H19 H 0 1 N N N 6.734 10.418 26.517 7.984 -0.951 -1.727 H19 GYM 26 GYM H20 H20 H 0 1 N N N 7.873 7.986 26.879 8.962 1.464 0.794 H20 GYM 27 GYM H22 H22 H 0 1 N N N 8.384 9.269 28.141 9.154 1.040 -0.923 H22 GYM 28 GYM H23 H23 H 0 1 N N N 7.017 6.733 24.262 2.967 -1.408 -0.492 H23 GYM 29 GYM H24 H24 H 0 1 N N N 7.315 6.378 22.528 2.954 -0.976 1.235 H24 GYM 30 GYM H33 H33 H 0 1 N N N 7.885 4.293 23.232 1.745 1.122 0.700 H33 GYM 31 GYM H34 H34 H 0 1 N N N 9.420 5.071 23.805 1.758 0.690 -1.027 H34 GYM 32 GYM H43 H43 H 0 1 N N N 8.879 4.850 25.952 0.469 -1.367 -0.521 H43 GYM 33 GYM H44 H44 H 0 1 N N N 7.128 5.307 25.629 0.456 -0.934 1.205 H44 GYM 34 GYM H53 H53 H 0 1 N N N 6.648 3.011 24.934 -0.753 1.164 0.670 H53 GYM 35 GYM H54 H54 H 0 1 N N N 8.337 2.532 25.190 -0.740 0.731 -1.056 H54 GYM 36 GYM H63 H63 H 0 1 N N N 8.227 3.123 27.532 -2.029 -1.326 -0.551 H63 GYM 37 GYM H64 H64 H 0 1 N N N 6.514 3.804 27.252 -2.043 -0.893 1.176 H64 GYM 38 GYM H73 H73 H 0 1 N N N 5.968 1.922 28.281 -3.251 1.205 0.641 H73 GYM 39 GYM H74 H74 H 0 1 N N N 6.100 1.311 26.577 -3.238 0.772 -1.086 H74 GYM 40 GYM H83 H83 H 0 1 N N N 8.558 0.749 27.178 -4.527 -1.284 -0.580 H83 GYM 41 GYM H84 H84 H 0 1 N N N 8.082 0.965 28.873 -4.540 -0.852 1.146 H84 GYM 42 GYM H93 H93 H 0 1 N N N 7.266 -1.131 28.806 -5.749 1.246 0.612 H93 GYM 43 GYM H94 H94 H 0 1 N N N 5.971 -0.468 27.682 -5.736 0.814 -1.115 H94 GYM 44 GYM HA1 HA1 H 0 1 N N N 7.397 -0.996 25.790 -7.025 -1.243 -0.610 HA1 GYM 45 GYM HA2 HA2 H 0 1 N N N 8.562 -1.800 26.980 -7.038 -0.811 1.117 HA2 GYM 46 GYM HA3 HA3 H 0 1 N N N 7.289 -3.654 27.178 -8.247 1.287 0.582 HA3 GYM 47 GYM HA4 HA4 H 0 1 N N N 5.753 -2.786 26.991 -8.234 0.855 -1.144 HA4 GYM 48 GYM HA5 HA5 H 0 1 N N N 6.024 -2.583 24.621 -9.523 -1.202 -0.639 HA5 GYM 49 GYM HA6 HA6 H 0 1 N N N 7.791 -3.066 24.744 -9.536 -0.770 1.088 HA6 GYM 50 GYM HA7 HA7 H 0 1 N N N 7.009 -5.006 23.974 -10.745 1.329 0.553 HA7 GYM 51 GYM HA8 HA8 H 0 1 N N N 6.614 -5.242 25.746 -10.732 0.896 -1.174 HA8 GYM 52 GYM H40 H40 H 0 1 N N N 4.353 -4.919 25.419 -12.021 -1.161 -0.668 H40 GYM 53 GYM H41 H41 H 0 1 N N N 4.587 -4.029 23.877 -12.034 -0.728 1.058 H41 GYM 54 GYM H42 H42 H 0 1 N N N 4.821 -5.809 23.931 -12.894 0.291 -0.121 H42 GYM 55 # 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 GYM O21 C20 SING N N 1 GYM C20 C18 SING N N 2 GYM C18 O19 SING N N 3 GYM C18 C17 SING N N 4 GYM C17 O2 SING N N 5 GYM O2 C1 SING N N 6 GYM C1 O1 DOUB N N 7 GYM C1 C2 SING N N 8 GYM C2 C3 SING N N 9 GYM C3 C4 SING N N 10 GYM C4 C5 SING N N 11 GYM C5 C6 SING N N 12 GYM C6 C7 SING N N 13 GYM C7 C8 SING N N 14 GYM C8 C9 SING N N 15 GYM C9 C10 SING N N 16 GYM C10 C11 SING N N 17 GYM C11 C12 SING N N 18 GYM C12 C13 SING N N 19 GYM C13 C14 SING N N 20 GYM O21 H21 SING N N 21 GYM C18 H18 SING N N 22 GYM C17 H17 SING N N 23 GYM C17 H71 SING N N 24 GYM C20 H20 SING N N 25 GYM C20 H22 SING N N 26 GYM O19 H19 SING N N 27 GYM C2 H23 SING N N 28 GYM C2 H24 SING N N 29 GYM C3 H33 SING N N 30 GYM C3 H34 SING N N 31 GYM C4 H43 SING N N 32 GYM C4 H44 SING N N 33 GYM C5 H53 SING N N 34 GYM C5 H54 SING N N 35 GYM C6 H63 SING N N 36 GYM C6 H64 SING N N 37 GYM C7 H73 SING N N 38 GYM C7 H74 SING N N 39 GYM C8 H83 SING N N 40 GYM C8 H84 SING N N 41 GYM C9 H93 SING N N 42 GYM C9 H94 SING N N 43 GYM C10 HA1 SING N N 44 GYM C10 HA2 SING N N 45 GYM C11 HA3 SING N N 46 GYM C11 HA4 SING N N 47 GYM C12 HA5 SING N N 48 GYM C12 HA6 SING N N 49 GYM C13 HA7 SING N N 50 GYM C13 HA8 SING N N 51 GYM C14 H40 SING N N 52 GYM C14 H41 SING N N 53 GYM C14 H42 SING N N 54 # 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 GYM SMILES ACDLabs 10.04 "O=C(OCC(O)CO)CCCCCCCCCCCCC" GYM SMILES_CANONICAL CACTVS 3.352 "CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO" GYM SMILES CACTVS 3.352 "CCCCCCCCCCCCCC(=O)OC[CH](O)CO" GYM SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCCCCCCCCCCCCC(=O)OC[C@H](CO)O" GYM SMILES "OpenEye OEToolkits" 1.6.1 "CCCCCCCCCCCCCC(=O)OCC(CO)O" GYM InChI InChI 1.03 "InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1" GYM InChIKey InChI 1.03 DCBSHORRWZKAKO-INIZCTEOSA-N # 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 GYM "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2,3-dihydroxypropyl tetradecanoate" GYM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S)-2,3-dihydroxypropyl] tetradecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GYM "Create component" 2009-04-02 EBI GYM "Modify descriptor" 2011-06-04 RCSB #