data_1DS # _chem_comp.id 1DS _chem_comp.name "1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside" _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 1DS _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 1DS O6 O6 O 0 1 N N N -39.997 49.013 -81.871 -3.980 0.037 3.305 O6 1DS 1 1DS C6 C6 C 0 1 N N N -39.825 50.259 -81.258 -4.117 -1.315 2.863 C6 1DS 2 1DS C5 C5 C 0 1 N N R -38.474 50.370 -80.567 -4.265 -1.342 1.341 C5 1DS 3 1DS C4 C4 C 0 1 N N S -38.213 49.346 -79.469 -4.546 -2.774 0.880 C4 1DS 4 1DS C3 C3 C 0 1 N N R -36.781 49.441 -79.066 -4.633 -2.803 -0.649 C3 1DS 5 1DS C2 C2 C 0 1 N N R -36.067 50.657 -79.701 -3.330 -2.249 -1.234 C2 1DS 6 1DS C1 C1 C 0 1 N N S -36.949 51.826 -79.350 -3.096 -0.837 -0.692 C1 1DS 7 1DS O5 O5 O 0 1 N N N -38.181 51.669 -80.044 -3.056 -0.877 0.736 O5 1DS 8 1DS O1 O1 O 0 1 N N N -36.982 51.865 -77.897 -1.854 -0.335 -1.189 O1 1DS 9 1DS "C2'" "C2'" C 0 1 N N S -37.146 53.014 -76.996 -1.651 1.059 -0.946 "C2'" 1DS 10 1DS "C3'" "C3'" C 0 1 N N S -36.459 53.052 -75.643 -2.674 1.885 -1.750 "C3'" 1DS 11 1DS "C4'" "C4'" C 0 1 N N R -36.425 54.398 -75.181 -3.436 2.696 -0.674 "C4'" 1DS 12 1DS "C5'" "C5'" C 0 1 N N R -36.035 55.048 -76.446 -2.443 2.671 0.516 "C5'" 1DS 13 1DS "O2'" "O2'" O 0 1 N N N -36.582 54.215 -77.539 -1.863 1.348 0.446 "O2'" 1DS 14 1DS "C6'" "C6'" C 0 1 N N N -34.596 55.459 -76.581 -3.184 2.869 1.839 "C6'" 1DS 15 1DS "O6'" "O6'" O 0 1 N N N -33.683 54.431 -76.361 -2.237 2.958 2.906 "O6'" 1DS 16 1DS "O4'" "O4'" O 0 1 N N N -35.561 54.624 -74.036 -4.665 2.054 -0.327 "O4'" 1DS 17 1DS "O3'" "O3'" O 0 1 N N N -35.077 52.728 -75.711 -3.569 1.023 -2.455 "O3'" 1DS 18 1DS "C1'" "C1'" C 0 1 N N N -38.619 53.088 -76.852 -0.229 1.455 -1.349 "C1'" 1DS 19 1DS "O1'" "O1'" O 0 1 N N N -39.011 53.051 -75.484 0.724 0.606 -0.659 "O1'" 1DS 20 1DS O2 O2 O 0 1 N N N -35.706 50.715 -81.065 -3.427 -2.204 -2.659 O2 1DS 21 1DS O3 O3 O 0 1 N N N -36.122 48.208 -79.119 -5.732 -1.999 -1.080 O3 1DS 22 1DS O4 O4 O 0 1 N N N -38.541 48.020 -79.780 -5.783 -3.221 1.437 O4 1DS 23 1DS C1N C1N C 0 1 N N N -39.885 52.134 -74.857 2.026 0.890 -0.825 C1N 1DS 24 1DS C2N C2N C 0 1 N N N -40.722 52.806 -73.707 3.076 -0.014 -0.233 C2N 1DS 25 1DS O1N O1N O 0 1 N N N -39.784 50.886 -75.066 2.355 1.872 -1.448 O1N 1DS 26 1DS C3N C3N C 0 1 N N N -40.804 52.087 -72.389 4.460 0.598 -0.456 C3N 1DS 27 1DS C4N C4N C 0 1 N N N -40.560 53.116 -71.227 5.534 -0.376 0.035 C4N 1DS 28 1DS C5N C5N C 0 1 N N N -41.075 52.682 -69.868 6.918 0.236 -0.189 C5N 1DS 29 1DS H1 H1 H 0 1 N N N -40.849 48.981 -82.291 -3.958 0.137 4.267 H1 1DS 30 1DS H2 H2 H 0 1 N N N -39.898 51.045 -82.024 -3.233 -1.883 3.153 H2 1DS 31 1DS H3 H3 H 0 1 N N N -40.619 50.400 -80.510 -5.000 -1.759 3.322 H3 1DS 32 1DS H4 H4 H 0 1 N N N -37.724 50.167 -81.346 -5.091 -0.696 1.044 H4 1DS 33 1DS H5 H5 H 0 1 N N N -38.814 49.654 -78.601 -3.739 -3.428 1.211 H5 1DS 34 1DS H6 H6 H 0 1 N N N -36.821 49.696 -77.997 -4.777 -3.829 -0.987 H6 1DS 35 1DS H7 H7 H 0 1 N N N -35.143 50.791 -79.119 -2.498 -2.892 -0.945 H7 1DS 36 1DS H8 H8 H 0 1 N N N -36.453 52.739 -79.710 -3.907 -0.184 -1.015 H8 1DS 37 1DS H9 H9 H 0 1 N N N -36.989 52.399 -74.934 -2.163 2.555 -2.442 H9 1DS 38 1DS H10 H10 H 0 1 N N N -37.445 54.718 -74.924 -3.615 3.717 -1.011 H10 1DS 39 1DS H11 H11 H 0 1 N N N -36.607 55.987 -76.481 -1.674 3.432 0.390 H11 1DS 40 1DS H12 H12 H 0 1 N N N -34.442 55.844 -77.600 -3.768 3.788 1.795 H12 1DS 41 1DS H13 H13 H 0 1 N N N -34.396 56.259 -75.853 -3.849 2.024 2.014 H13 1DS 42 1DS H14 H14 H 0 1 N N N -32.799 54.764 -76.463 -2.637 3.085 3.777 H14 1DS 43 1DS H15 H15 H 0 1 N N N -35.906 54.161 -73.282 -5.178 2.524 0.343 H15 1DS 44 1DS H16 H16 H 0 1 N N N -34.699 52.767 -74.840 -4.235 1.491 -2.978 H16 1DS 45 1DS H17 H17 H 0 1 N N N -38.975 54.027 -77.301 -0.110 1.335 -2.426 H17 1DS 46 1DS H18 H18 H 0 1 N N N -39.073 52.235 -77.377 -0.052 2.496 -1.078 H18 1DS 47 1DS H19 H19 H 0 1 N N N -35.150 49.975 -81.278 -2.638 -1.857 -3.096 H19 1DS 48 1DS H20 H20 H 0 1 N N N -36.657 47.544 -78.699 -5.847 -1.972 -2.040 H20 1DS 49 1DS H21 H21 H 0 1 N N N -38.343 47.462 -79.037 -6.024 -4.123 1.186 H21 1DS 50 1DS H22 H22 H 0 1 N N N -40.281 53.795 -73.515 2.897 -0.128 0.836 H22 1DS 51 1DS H23 H23 H 0 1 N N N -41.750 52.929 -74.078 3.028 -0.990 -0.716 H23 1DS 52 1DS H24 H24 H 0 1 N N N -41.800 51.635 -72.277 4.605 0.792 -1.519 H24 1DS 53 1DS H25 H25 H 0 1 N N N -40.037 51.299 -72.351 4.538 1.533 0.098 H25 1DS 54 1DS H26 H26 H 0 1 N N N -39.476 53.285 -71.143 5.389 -0.570 1.097 H26 1DS 55 1DS H27 H27 H 0 1 N N N -41.059 54.059 -71.496 5.456 -1.311 -0.519 H27 1DS 56 1DS H28 H28 H 0 1 N N N -41.327 53.629 -69.368 7.062 0.431 -1.251 H28 1DS 57 1DS H29 H29 H 0 1 N N N -41.999 52.133 -70.101 6.995 1.172 0.366 H29 1DS 58 1DS C7 C7 C 0 1 N N N ? ? ? 7.991 -0.737 0.303 C7 1DS 59 1DS C8 C8 C 0 1 N N N ? ? ? 9.376 -0.125 0.079 C8 1DS 60 1DS C9 C9 C 0 1 N N N ? ? ? 10.449 -1.099 0.570 C9 1DS 61 1DS C10 C10 C 0 1 N N N ? ? ? 11.833 -0.487 0.347 C10 1DS 62 1DS C11 C11 C 0 1 N N N ? ? ? 12.906 -1.460 0.838 C11 1DS 63 1DS H30 H30 H 0 1 N N N ? ? ? 7.847 -0.931 1.365 H30 1DS 64 1DS H31 H31 H 0 1 N N N ? ? ? 7.914 -1.673 -0.252 H31 1DS 65 1DS H32 H32 H 0 1 N N N ? ? ? 9.520 0.069 -0.983 H32 1DS 66 1DS H33 H33 H 0 1 N N N ? ? ? 9.453 0.810 0.633 H33 1DS 67 1DS H34 H34 H 0 1 N N N ? ? ? 10.304 -1.293 1.633 H34 1DS 68 1DS H35 H35 H 0 1 N N N ? ? ? 10.372 -2.034 0.016 H35 1DS 69 1DS H36 H36 H 0 1 N N N ? ? ? 11.978 -0.292 -0.715 H36 1DS 70 1DS H37 H37 H 0 1 N N N ? ? ? 11.910 0.449 0.901 H37 1DS 71 1DS H38 H38 H 0 1 N N N ? ? ? 13.893 -1.024 0.679 H38 1DS 72 1DS H39 H39 H 0 1 N N N ? ? ? 12.762 -1.654 1.901 H39 1DS 73 1DS H40 H40 H 0 1 N N N ? ? ? 12.829 -2.396 0.284 H40 1DS 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 1DS O6 C6 SING N N 1 1DS C6 C5 SING N N 2 1DS O2 C2 SING N N 3 1DS C5 O5 SING N N 4 1DS C5 C4 SING N N 5 1DS O5 C1 SING N N 6 1DS O4 C4 SING N N 7 1DS C2 C1 SING N N 8 1DS C2 C3 SING N N 9 1DS C4 C3 SING N N 10 1DS C1 O1 SING N N 11 1DS O3 C3 SING N N 12 1DS O1 "C2'" SING N N 13 1DS "O2'" "C2'" SING N N 14 1DS "O2'" "C5'" SING N N 15 1DS "C2'" "C1'" SING N N 16 1DS "C2'" "C3'" SING N N 17 1DS "C1'" "O1'" SING N N 18 1DS "C6'" "C5'" SING N N 19 1DS "C6'" "O6'" SING N N 20 1DS "C5'" "C4'" SING N N 21 1DS "O3'" "C3'" SING N N 22 1DS "C3'" "C4'" SING N N 23 1DS "O1'" C1N SING N N 24 1DS "C4'" "O4'" SING N N 25 1DS O1N C1N DOUB N N 26 1DS C1N C2N SING N N 27 1DS C2N C3N SING N N 28 1DS C3N C4N SING N N 29 1DS C4N C5N SING N N 30 1DS O6 H1 SING N N 31 1DS C6 H2 SING N N 32 1DS C6 H3 SING N N 33 1DS C5 H4 SING N N 34 1DS C4 H5 SING N N 35 1DS C3 H6 SING N N 36 1DS C2 H7 SING N N 37 1DS C1 H8 SING N N 38 1DS "C3'" H9 SING N N 39 1DS "C4'" H10 SING N N 40 1DS "C5'" H11 SING N N 41 1DS "C6'" H12 SING N N 42 1DS "C6'" H13 SING N N 43 1DS "O6'" H14 SING N N 44 1DS "O4'" H15 SING N N 45 1DS "O3'" H16 SING N N 46 1DS "C1'" H17 SING N N 47 1DS "C1'" H18 SING N N 48 1DS O2 H19 SING N N 49 1DS O3 H20 SING N N 50 1DS O4 H21 SING N N 51 1DS C2N H22 SING N N 52 1DS C2N H23 SING N N 53 1DS C3N H24 SING N N 54 1DS C3N H25 SING N N 55 1DS C4N H26 SING N N 56 1DS C4N H27 SING N N 57 1DS C5N H28 SING N N 58 1DS C5N H29 SING N N 59 1DS C5N C7 SING N N 60 1DS C7 C8 SING N N 61 1DS C8 C9 SING N N 62 1DS C9 C10 SING N N 63 1DS C10 C11 SING N N 64 1DS C7 H30 SING N N 65 1DS C7 H31 SING N N 66 1DS C8 H32 SING N N 67 1DS C8 H33 SING N N 68 1DS C9 H34 SING N N 69 1DS C9 H35 SING N N 70 1DS C10 H36 SING N N 71 1DS C10 H37 SING N N 72 1DS C11 H38 SING N N 73 1DS C11 H39 SING N N 74 1DS 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 1DS SMILES ACDLabs 12.01 "O=C(OCC2(OC1OC(CO)C(O)C(O)C1O)OC(C(O)C2O)CO)CCCCCCCCC" 1DS InChI InChI 1.03 "InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-12-22(20(30)17(27)14(11-24)33-22)34-21-19(29)18(28)16(26)13(10-23)32-21/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17+,18-,19-,20+,21+,22+/m1/s1" 1DS InChIKey InChI 1.03 DSDLUVQAJPJFTK-AJFJJNJGSA-N 1DS SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCC(=O)OC[C@]1(O[C@H](CO)[C@H](O)[C@@H]1O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O" 1DS SMILES CACTVS 3.370 "CCCCCCCCCC(=O)OC[C]1(O[CH](CO)[CH](O)[CH]1O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O" 1DS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC(=O)OC[C@@]1([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O" 1DS SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)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 1DS "SYSTEMATIC NAME" ACDLabs 12.01 "1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside" 1DS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S,3S,4R,5R)-5-(hydroxymethyl)-2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxolan-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 1DS "Create component" 2012-11-16 RCSB 1DS "Initial release" 2013-06-26 RCSB #