data_1AT # _chem_comp.id 1AT _chem_comp.name "beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H40 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-16 _chem_comp.pdbx_modified_date 2013-06-21 _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 496.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1AT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4HYT _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 1AT C5N C5N C 0 1 N N N -40.647 51.488 -52.212 6.214 -0.968 -0.064 C5N 1AT 1 1AT C4N C4N C 0 1 N N N -39.462 50.626 -51.859 4.858 -0.260 -0.029 C4N 1AT 2 1AT C3N C3N C 0 1 N N N -38.991 50.895 -50.428 3.738 -1.300 -0.096 C3N 1AT 3 1AT C2N C2N C 0 1 N N N -39.754 52.009 -49.735 2.382 -0.592 -0.060 C2N 1AT 4 1AT C1N C1N C 0 1 N N N -39.151 52.340 -48.371 1.279 -1.616 -0.127 C1N 1AT 5 1AT O1N O1N O 0 1 N N N -38.406 51.459 -47.935 1.545 -2.779 -0.317 O1N 1AT 6 1AT O6 O6 O 0 1 N N N -39.560 53.460 -47.537 0.000 -1.236 0.024 O6 1AT 7 1AT C6 C6 C 0 1 N N N -39.157 53.624 -46.159 -1.000 -2.288 0.064 C6 1AT 8 1AT C5 C5 C 0 1 N N R -37.881 54.445 -46.033 -2.391 -1.664 0.189 C5 1AT 9 1AT C4 C4 C 0 1 N N S -36.725 53.576 -45.741 -3.425 -2.767 0.433 C4 1AT 10 1AT C3 C3 C 0 1 N N S -35.460 54.294 -45.994 -4.822 -2.141 0.496 C3 1AT 11 1AT C2 C2 C 0 1 N N R -35.488 55.550 -45.170 -5.085 -1.375 -0.804 C2 1AT 12 1AT C1 C1 C 0 1 N N R -36.761 55.480 -44.258 -3.987 -0.326 -1.001 C1 1AT 13 1AT O5 O5 O 0 1 N N N -37.975 55.465 -45.076 -2.712 -0.971 -1.019 O5 1AT 14 1AT O1 O1 O 0 1 N N N -36.885 56.154 -42.968 -4.030 0.615 0.073 O1 1AT 15 1AT "C2'" "C2'" C 0 1 N N S -37.818 55.608 -41.982 -3.325 1.829 -0.190 "C2'" 1AT 16 1AT "C3'" "C3'" C 0 1 N N S -38.379 56.396 -40.816 -3.262 2.687 1.089 "C3'" 1AT 17 1AT "C4'" "C4'" C 0 1 N N S -39.860 56.326 -40.884 -1.747 2.880 1.342 "C4'" 1AT 18 1AT "C5'" "C5'" C 0 1 N N R -40.100 56.183 -42.315 -1.145 2.602 -0.059 "C5'" 1AT 19 1AT "O2'" "O2'" O 0 1 N N N -39.011 55.351 -42.762 -1.972 1.535 -0.577 "O2'" 1AT 20 1AT "C6'" "C6'" C 0 1 N N N -40.044 57.446 -43.065 0.312 2.150 0.060 "C6'" 1AT 21 1AT "O6'" "O6'" O 0 1 N N N -41.323 57.968 -42.959 0.846 1.916 -1.245 "O6'" 1AT 22 1AT "O4'" "O4'" O 0 1 N N N -40.597 55.293 -40.171 -1.466 4.217 1.761 "O4'" 1AT 23 1AT "O3'" "O3'" O 0 1 N N N -37.856 57.717 -40.741 -3.868 1.997 2.184 "O3'" 1AT 24 1AT "C1'" "C1'" C 0 1 N N N -37.203 54.423 -41.322 -4.027 2.608 -1.304 "C1'" 1AT 25 1AT "O1'" "O1'" O 0 1 N N N -36.732 54.646 -40.034 -3.921 1.884 -2.531 "O1'" 1AT 26 1AT O2 O2 O 0 1 N N N -35.378 56.397 -46.256 -6.357 -0.727 -0.727 O2 1AT 27 1AT O3 O3 O 0 1 N N N -34.316 53.599 -45.638 -5.800 -3.171 0.650 O3 1AT 28 1AT O4 O4 O 0 1 N N N -36.810 52.503 -46.616 -3.139 -3.424 1.669 O4 1AT 29 1AT H1 H1 H 0 1 N N N -40.665 52.583 -52.107 6.294 -1.644 0.787 H1 1AT 30 1AT H2 H2 H 0 1 N N N -41.462 51.170 -52.879 6.302 -1.537 -0.990 H2 1AT 31 1AT H4 H4 H 0 1 N N N -39.748 49.568 -51.950 4.770 0.309 0.897 H4 1AT 32 1AT H5 H5 H 0 1 N N N -38.639 50.845 -52.555 4.779 0.416 -0.880 H5 1AT 33 1AT H6 H6 H 0 1 N N N -39.115 49.972 -49.842 3.826 -1.869 -1.022 H6 1AT 34 1AT H7 H7 H 0 1 N N N -37.926 51.170 -50.458 3.818 -1.976 0.755 H7 1AT 35 1AT H8 H8 H 0 1 N N N -39.724 52.909 -50.367 2.294 -0.023 0.865 H8 1AT 36 1AT H9 H9 H 0 1 N N N -40.799 51.694 -49.596 2.303 0.084 -0.912 H9 1AT 37 1AT H10 H10 H 0 1 N N N -39.963 54.134 -45.611 -0.946 -2.876 -0.851 H10 1AT 38 1AT H11 H11 H 0 1 N N N -38.986 52.631 -45.718 -0.813 -2.934 0.923 H11 1AT 39 1AT H12 H12 H 0 1 N N N -37.703 54.908 -47.015 -2.402 -0.964 1.024 H12 1AT 40 1AT H13 H13 H 0 1 N N N -36.763 53.241 -44.694 -3.386 -3.490 -0.382 H13 1AT 41 1AT H14 H14 H 0 1 N N N -35.417 54.575 -47.057 -4.877 -1.456 1.342 H14 1AT 42 1AT H15 H15 H 0 1 N N N -34.594 55.595 -44.531 -5.080 -2.070 -1.644 H15 1AT 43 1AT H16 H16 H 0 1 N N N -36.713 54.428 -43.939 -4.146 0.193 -1.946 H16 1AT 44 1AT H17 H17 H 0 1 N N N -38.075 55.864 -39.903 -3.749 3.648 0.928 H17 1AT 45 1AT H18 H18 H 0 1 N N N -40.255 57.303 -40.570 -1.379 2.160 2.074 H18 1AT 46 1AT H19 H19 H 0 1 N N N -41.064 55.682 -42.491 -1.221 3.486 -0.692 H19 1AT 47 1AT H20 H20 H 0 1 N N N -39.785 57.262 -44.118 0.893 2.927 0.557 H20 1AT 48 1AT H21 H21 H 0 1 N N N -39.306 58.130 -42.620 0.361 1.230 0.643 H21 1AT 49 1AT H22 H22 H 0 1 N N N -41.368 58.795 -43.424 1.752 1.578 -1.244 H22 1AT 50 1AT H23 H23 H 0 1 N N N -40.444 55.381 -39.238 -0.530 4.388 1.932 H23 1AT 51 1AT H24 H24 H 0 1 N N N -38.237 58.167 -39.997 -3.856 2.491 3.015 H24 1AT 52 1AT H25 H25 H 0 1 N N N -37.961 53.627 -41.275 -5.079 2.738 -1.049 H25 1AT 53 1AT H26 H26 H 0 1 N N N -36.358 54.088 -41.941 -3.557 3.585 -1.417 H26 1AT 54 1AT H27 H27 H 0 1 N N N -36.358 53.843 -39.690 -4.345 2.319 -3.283 H27 1AT 55 1AT H28 H28 H 0 1 N N N -35.375 57.298 -45.956 -6.589 -0.222 -1.519 H28 1AT 56 1AT H29 H29 H 0 1 N N N -33.551 54.127 -45.832 -6.710 -2.846 0.697 H29 1AT 57 1AT H30 H30 H 0 1 N N N -37.698 52.433 -46.946 -3.755 -4.136 1.888 H30 1AT 58 1AT C7 C7 C 0 1 N N N ? ? ? 7.335 0.072 0.003 C7 1AT 59 1AT C8 C8 C 0 1 N N N ? ? ? 8.690 -0.636 -0.032 C8 1AT 60 1AT C9 C9 C 0 1 N N N ? ? ? 9.811 0.404 0.035 C9 1AT 61 1AT C10 C10 C 0 1 N N N ? ? ? 11.167 -0.304 -0.001 C10 1AT 62 1AT C11 C11 C 0 1 N N N ? ? ? 12.287 0.736 0.067 C11 1AT 63 1AT H3 H3 H 0 1 N N N ? ? ? 7.255 0.748 -0.848 H3 1AT 64 1AT H31 H31 H 0 1 N N N ? ? ? 7.246 0.641 0.929 H31 1AT 65 1AT H32 H32 H 0 1 N N N ? ? ? 8.770 -1.312 0.819 H32 1AT 66 1AT H33 H33 H 0 1 N N N ? ? ? 8.779 -1.205 -0.958 H33 1AT 67 1AT H34 H34 H 0 1 N N N ? ? ? 9.731 1.080 -0.816 H34 1AT 68 1AT H35 H35 H 0 1 N N N ? ? ? 9.722 0.973 0.961 H35 1AT 69 1AT H36 H36 H 0 1 N N N ? ? ? 11.246 -0.980 0.851 H36 1AT 70 1AT H37 H37 H 0 1 N N N ? ? ? 11.255 -0.874 -0.926 H37 1AT 71 1AT H38 H38 H 0 1 N N N ? ? ? 13.253 0.231 0.042 H38 1AT 72 1AT H39 H39 H 0 1 N N N ? ? ? 12.207 1.411 -0.784 H39 1AT 73 1AT H40 H40 H 0 1 N N N ? ? ? 12.199 1.305 0.993 H40 1AT 74 # 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 1AT C5N C4N SING N N 1 1AT C4N C3N SING N N 2 1AT C3N C2N SING N N 3 1AT C2N C1N SING N N 4 1AT C1N O1N DOUB N N 5 1AT C1N O6 SING N N 6 1AT O6 C6 SING N N 7 1AT O4 C4 SING N N 8 1AT O2 C2 SING N N 9 1AT C6 C5 SING N N 10 1AT C5 C4 SING N N 11 1AT C5 O5 SING N N 12 1AT C3 C4 SING N N 13 1AT C3 O3 SING N N 14 1AT C3 C2 SING N N 15 1AT C2 C1 SING N N 16 1AT O5 C1 SING N N 17 1AT C1 O1 SING N N 18 1AT "C6'" "O6'" SING N N 19 1AT "C6'" "C5'" SING N N 20 1AT O1 "C2'" SING N N 21 1AT "O2'" "C5'" SING N N 22 1AT "O2'" "C2'" SING N N 23 1AT "C5'" "C4'" SING N N 24 1AT "C2'" "C1'" SING N N 25 1AT "C2'" "C3'" SING N N 26 1AT "C1'" "O1'" SING N N 27 1AT "C4'" "C3'" SING N N 28 1AT "C4'" "O4'" SING N N 29 1AT "C3'" "O3'" SING N N 30 1AT C5N H1 SING N N 31 1AT C5N H2 SING N N 32 1AT C4N H4 SING N N 33 1AT C4N H5 SING N N 34 1AT C3N H6 SING N N 35 1AT C3N H7 SING N N 36 1AT C2N H8 SING N N 37 1AT C2N H9 SING N N 38 1AT C6 H10 SING N N 39 1AT C6 H11 SING N N 40 1AT C5 H12 SING N N 41 1AT C4 H13 SING N N 42 1AT C3 H14 SING N N 43 1AT C2 H15 SING N N 44 1AT C1 H16 SING N N 45 1AT "C3'" H17 SING N N 46 1AT "C4'" H18 SING N N 47 1AT "C5'" H19 SING N N 48 1AT "C6'" H20 SING N N 49 1AT "C6'" H21 SING N N 50 1AT "O6'" H22 SING N N 51 1AT "O4'" H23 SING N N 52 1AT "O3'" H24 SING N N 53 1AT "C1'" H25 SING N N 54 1AT "C1'" H26 SING N N 55 1AT "O1'" H27 SING N N 56 1AT O2 H28 SING N N 57 1AT O3 H29 SING N N 58 1AT O4 H30 SING N N 59 1AT C5N C7 SING N N 60 1AT C7 C8 SING N N 61 1AT C8 C9 SING N N 62 1AT C9 C10 SING N N 63 1AT C10 C11 SING N N 64 1AT C7 H3 SING N N 65 1AT C7 H31 SING N N 66 1AT C8 H32 SING N N 67 1AT C8 H33 SING N N 68 1AT C9 H34 SING N N 69 1AT C9 H35 SING N N 70 1AT C10 H36 SING N N 71 1AT C10 H37 SING N N 72 1AT C11 H38 SING N N 73 1AT C11 H39 SING N N 74 1AT C11 H40 SING N N 75 # 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 1AT SMILES ACDLabs 12.01 "O=C(OCC2OC(OC1(OC(C(O)C1O)CO)CO)C(O)C(O)C2O)CCCCCCCCC" 1AT InChI InChI 1.03 "InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-11-14-16(26)18(28)19(29)21(32-14)34-22(12-24)20(30)17(27)13(10-23)33-22/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1" 1AT InChIKey InChI 1.03 STVGXWVWPOLILC-LUQRLMJOSA-N 1AT SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" 1AT SMILES CACTVS 3.370 "CCCCCCCCCC(=O)OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O" 1AT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O" 1AT SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)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 1AT "SYSTEMATIC NAME" ACDLabs 12.01 "beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyranoside" 1AT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 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 1AT "Create component" 2012-11-16 RCSB 1AT "Initial release" 2013-06-26 RCSB #