data_DSU # _chem_comp.id DSU _chem_comp.name "((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE" _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 2005-12-29 _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 496.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DSU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FCT _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 DSU O1N O1N O 0 1 N N N -5.932 46.716 22.128 3.402 -2.281 -0.408 O1N DSU 1 DSU C1N C1N C 0 1 N N N -6.305 47.203 21.079 3.103 -1.274 0.190 C1N DSU 2 DSU C2N C2N C 0 1 N N N -7.767 47.405 20.814 4.157 -0.243 0.502 C2N DSU 3 DSU C3N C3N C 0 1 N N N -8.369 46.213 20.101 5.507 -0.712 -0.044 C3N DSU 4 DSU C4N C4N C 0 1 N N N -9.841 46.527 19.857 6.577 0.335 0.273 C4N DSU 5 DSU C5N C5N C 0 1 N N N -10.609 45.320 19.373 7.927 -0.135 -0.273 C5N DSU 6 DSU C6N C6N C 0 1 N N N -12.094 45.620 19.180 8.997 0.912 0.044 C6N DSU 7 DSU C7N C7N C 0 1 N N N -12.891 45.188 20.402 10.347 0.443 -0.502 C7N DSU 8 DSU C8N C8N C 0 1 N N N -14.375 45.397 20.202 11.417 1.490 -0.185 C8N DSU 9 DSU C9N C9N C 0 1 N N N -15.156 44.966 21.441 12.767 1.021 -0.731 C9N DSU 10 DSU C10 C10 C 0 1 N N N -16.630 45.272 21.265 13.837 2.068 -0.414 C10 DSU 11 DSU "O6'" O6* O 0 1 N N N -5.323 47.596 20.087 1.833 -1.074 0.576 "O6'" DSU 12 DSU "C6'" C6* C 0 1 N N N -3.937 47.436 20.396 0.818 -2.068 0.275 "C6'" DSU 13 DSU "C5'" C5* C 0 1 N N R -3.180 47.588 19.094 -0.532 -1.599 0.821 "C5'" DSU 14 DSU "O2'" O2* O 0 1 N N N -2.937 48.969 18.901 -1.010 -0.455 0.082 "O2'" DSU 15 DSU "C4'" C4* C 0 1 N N S -1.817 46.931 19.120 -1.623 -2.673 0.577 "C4'" DSU 16 DSU "O4'" O4* O 0 1 N N N -1.246 46.822 17.833 -1.645 -3.635 1.634 "O4'" DSU 17 DSU "C3'" C3* C 0 1 N N S -1.008 47.926 19.873 -2.918 -1.823 0.576 "C3'" DSU 18 DSU "O3'" O3* O 0 1 N N N -1.182 47.675 21.269 -3.813 -2.268 -0.446 "O3'" DSU 19 DSU "C2'" C2* C 0 1 N N S -1.614 49.248 19.385 -2.432 -0.391 0.280 "C2'" DSU 20 DSU "C1'" C1* C 0 1 N N N -0.830 49.932 18.250 -2.751 0.523 1.465 "C1'" DSU 21 DSU "O1'" O1* O 0 1 N N N 0.385 50.510 18.690 -2.259 1.838 1.200 "O1'" DSU 22 DSU O1 O1 O 0 1 N N N -1.743 49.977 20.600 -3.065 0.107 -0.900 O1 DSU 23 DSU C1 C1 C 0 1 N N R -2.258 51.281 20.601 -4.450 0.271 -0.588 C1 DSU 24 DSU O5 O5 O 0 1 N N N -3.479 51.173 21.346 -4.636 1.499 0.112 O5 DSU 25 DSU C5 C5 C 0 1 N N R -3.592 51.669 22.685 -5.990 1.539 0.561 C5 DSU 26 DSU O6 O6 O 0 1 N N N -4.356 50.729 23.455 -6.173 2.668 1.418 O6 DSU 27 DSU C6 C6 C 0 1 N N N -5.409 51.386 24.173 -5.471 2.384 2.630 C6 DSU 28 DSU C4 C4 C 0 1 N N S -2.329 52.158 23.445 -6.931 1.656 -0.640 C4 DSU 29 DSU O4 O4 O 0 1 N N N -2.100 51.431 24.666 -6.618 2.838 -1.379 O4 DSU 30 DSU C3 C3 C 0 1 N N S -0.993 52.182 22.704 -6.752 0.426 -1.537 C3 DSU 31 DSU O3 O3 O 0 1 N N N -0.334 53.419 22.961 -7.199 -0.741 -0.844 O3 DSU 32 DSU C2 C2 C 0 1 N N S -0.978 51.868 21.203 -5.265 0.285 -1.884 C2 DSU 33 DSU O2 O2 O 0 1 N N N -0.493 52.875 20.330 -5.054 -0.935 -2.596 O2 DSU 34 DSU H2N1 1H2N H 0 0 N N N -7.884 48.290 20.171 4.228 -0.111 1.582 H2N1 DSU 35 DSU H2N2 2H2N H 0 0 N N N -8.286 47.544 21.774 3.887 0.705 0.037 H2N2 DSU 36 DSU H3N1 1H3N H 0 0 N N N -8.261 45.302 20.708 5.436 -0.845 -1.123 H3N1 DSU 37 DSU H3N2 2H3N H 0 0 N N N -7.853 46.042 19.144 5.777 -1.660 0.421 H3N2 DSU 38 DSU H4N1 1H4N H 0 0 N N N -9.898 47.301 19.077 6.648 0.467 1.353 H4N1 DSU 39 DSU H4N2 2H4N H 0 0 N N N -10.287 46.871 20.802 6.307 1.283 -0.192 H4N2 DSU 40 DSU H5N1 1H5N H 0 0 N N N -10.519 44.532 20.136 7.856 -0.267 -1.352 H5N1 DSU 41 DSU H5N2 2H5N H 0 0 N N N -10.188 45.001 18.408 8.197 -1.083 0.192 H5N2 DSU 42 DSU H6N1 1H6N H 0 0 N N N -12.458 45.063 18.304 9.067 1.044 1.124 H6N1 DSU 43 DSU H6N2 2H6N H 0 0 N N N -12.226 46.701 19.028 8.726 1.860 -0.421 H6N2 DSU 44 DSU H7N1 1H7N H 0 0 N N N -12.569 45.800 21.258 10.276 0.311 -1.582 H7N1 DSU 45 DSU H7N2 2H7N H 0 0 N N N -12.706 44.119 20.585 10.617 -0.505 -0.037 H7N2 DSU 46 DSU H8N1 1H8N H 0 0 N N N -14.705 44.788 19.347 11.487 1.622 0.895 H8N1 DSU 47 DSU H8N2 2H8N H 0 0 N N N -14.564 46.464 20.012 11.146 2.438 -0.650 H8N2 DSU 48 DSU H9N1 1H9N H 0 0 N N N -14.777 45.518 22.314 12.696 0.889 -1.811 H9N1 DSU 49 DSU H9N2 2H9N H 0 0 N N N -15.026 43.884 21.592 13.037 0.073 -0.266 H9N2 DSU 50 DSU H101 1H10 H 0 0 N N N -17.105 44.466 20.686 14.799 1.734 -0.803 H101 DSU 51 DSU H102 2H10 H 0 0 N N N -16.745 46.226 20.729 13.566 3.016 -0.879 H102 DSU 52 DSU H103 3H10 H 0 0 N N N -17.110 45.346 22.252 13.907 2.200 0.665 H103 DSU 53 DSU "H6'1" 1H6* H 0 0 N N N -3.746 46.453 20.851 0.747 -2.200 -0.804 "H6'1" DSU 54 DSU "H6'2" 2H6* H 0 0 N N N -3.615 48.200 21.118 1.088 -3.016 0.741 "H6'2" DSU 55 DSU "H5'" H5* H 0 1 N N N -3.788 47.119 18.306 -0.455 -1.365 1.883 "H5'" DSU 56 DSU "H4'" H4* H 0 1 N N N -1.864 45.915 19.538 -1.476 -3.160 -0.387 "H4'" DSU 57 DSU H7 H7 H 0 1 N N N -1.936 46.798 17.181 -0.815 -4.129 1.580 H7 DSU 58 DSU "H3'" H3* H 0 1 N N N 0.081 47.908 19.717 -3.402 -1.867 1.552 "H3'" DSU 59 DSU H6 H6 H 0 1 N N N -1.221 46.738 21.420 -4.083 -3.165 -0.208 H6 DSU 60 DSU "H1'1" 1H1* H 0 0 N N N -1.459 50.743 17.854 -3.830 0.561 1.614 "H1'1" DSU 61 DSU "H1'2" 2H1* H 0 0 N N N -0.597 49.176 17.486 -2.275 0.131 2.364 "H1'2" DSU 62 DSU "H1'" H1* H 0 1 N N N 0.962 50.639 17.947 -2.481 2.380 1.969 "H1'" DSU 63 DSU H1 H1 H 0 1 N N N -2.592 51.872 19.735 -4.781 -0.558 0.038 H1 DSU 64 DSU H5 H5 H 0 1 N N N -4.099 52.637 22.557 -6.216 0.626 1.111 H5 DSU 65 DSU H61 1H6 H 0 1 N N N -6.310 50.755 24.160 -4.402 2.324 2.426 H61 DSU 66 DSU H62 2H6 H 0 1 N N N -5.630 52.352 23.696 -5.659 3.178 3.353 H62 DSU 67 DSU H63 3H6 H 0 1 N N N -5.095 51.554 25.214 -5.818 1.433 3.036 H63 DSU 68 DSU H4 H4 H 0 1 N N N -2.616 53.207 23.609 -7.962 1.706 -0.291 H4 DSU 69 DSU HO4 HO4 H 0 1 N N N -2.050 50.501 24.477 -6.737 3.585 -0.777 HO4 DSU 70 DSU H3 H3 H 0 1 N N N -0.456 51.318 23.122 -7.330 0.552 -2.452 H3 DSU 71 DSU HO3 HO3 H 0 1 N N N -0.187 53.512 23.895 -8.134 -0.602 -0.637 HO3 DSU 72 DSU H2 H2 H 0 1 N N N -0.222 51.070 21.248 -4.954 1.127 -2.502 H2 DSU 73 DSU HO2 HO2 H 0 1 N N N -0.385 53.687 20.811 -4.108 -0.983 -2.793 HO2 DSU 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 DSU O1N C1N DOUB N N 1 DSU C1N C2N SING N N 2 DSU C1N "O6'" SING N N 3 DSU C2N C3N SING N N 4 DSU C2N H2N1 SING N N 5 DSU C2N H2N2 SING N N 6 DSU C3N C4N SING N N 7 DSU C3N H3N1 SING N N 8 DSU C3N H3N2 SING N N 9 DSU C4N C5N SING N N 10 DSU C4N H4N1 SING N N 11 DSU C4N H4N2 SING N N 12 DSU C5N C6N SING N N 13 DSU C5N H5N1 SING N N 14 DSU C5N H5N2 SING N N 15 DSU C6N C7N SING N N 16 DSU C6N H6N1 SING N N 17 DSU C6N H6N2 SING N N 18 DSU C7N C8N SING N N 19 DSU C7N H7N1 SING N N 20 DSU C7N H7N2 SING N N 21 DSU C8N C9N SING N N 22 DSU C8N H8N1 SING N N 23 DSU C8N H8N2 SING N N 24 DSU C9N C10 SING N N 25 DSU C9N H9N1 SING N N 26 DSU C9N H9N2 SING N N 27 DSU C10 H101 SING N N 28 DSU C10 H102 SING N N 29 DSU C10 H103 SING N N 30 DSU "O6'" "C6'" SING N N 31 DSU "C6'" "C5'" SING N N 32 DSU "C6'" "H6'1" SING N N 33 DSU "C6'" "H6'2" SING N N 34 DSU "C5'" "O2'" SING N N 35 DSU "C5'" "C4'" SING N N 36 DSU "C5'" "H5'" SING N N 37 DSU "O2'" "C2'" SING N N 38 DSU "C4'" "O4'" SING N N 39 DSU "C4'" "C3'" SING N N 40 DSU "C4'" "H4'" SING N N 41 DSU "O4'" H7 SING N N 42 DSU "C3'" "O3'" SING N N 43 DSU "C3'" "C2'" SING N N 44 DSU "C3'" "H3'" SING N N 45 DSU "O3'" H6 SING N N 46 DSU "C2'" "C1'" SING N N 47 DSU "C2'" O1 SING N N 48 DSU "C1'" "O1'" SING N N 49 DSU "C1'" "H1'1" SING N N 50 DSU "C1'" "H1'2" SING N N 51 DSU "O1'" "H1'" SING N N 52 DSU O1 C1 SING N N 53 DSU C1 O5 SING N N 54 DSU C1 C2 SING N N 55 DSU C1 H1 SING N N 56 DSU O5 C5 SING N N 57 DSU C5 O6 SING N N 58 DSU C5 C4 SING N N 59 DSU C5 H5 SING N N 60 DSU O6 C6 SING N N 61 DSU C6 H61 SING N N 62 DSU C6 H62 SING N N 63 DSU C6 H63 SING N N 64 DSU C4 O4 SING N N 65 DSU C4 C3 SING N N 66 DSU C4 H4 SING N N 67 DSU O4 HO4 SING N N 68 DSU C3 O3 SING N N 69 DSU C3 C2 SING N N 70 DSU C3 H3 SING N N 71 DSU O3 HO3 SING N N 72 DSU C2 O2 SING N N 73 DSU C2 H2 SING N N 74 DSU O2 HO2 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 DSU SMILES ACDLabs 10.04 "O=C(OCC2OC(OC1OC(OC)C(O)C(O)C1O)(CO)C(O)C2O)CCCCCCCCC" DSU SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O" DSU SMILES CACTVS 3.341 "CCCCCCCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](OC)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O" DSU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)OC)O)O)O)O)O" DSU SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)OC)O)O)O)O)O" DSU InChI InChI 1.03 "InChI=1S/C22H40O12/c1-3-4-5-6-7-8-9-10-14(24)31-11-13-15(25)19(29)22(12-23,33-13)34-21-18(28)16(26)17(27)20(30-2)32-21/h13,15-21,23,25-29H,3-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,20-,21-,22+/m1/s1" DSU InChIKey InChI 1.03 GCKKEFVHVGTJPT-PZOSHJPSSA-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 DSU "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]oxy}tetrahydrofuran-2-yl]methyl decanoate (non-preferred name)" DSU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxy-oxan-2-yl]oxy-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 DSU "Create component" 2005-12-29 RCSB DSU "Modify descriptor" 2011-06-04 RCSB #