data_DA8 # _chem_comp.id DA8 _chem_comp.name "octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H38 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-07 _chem_comp.pdbx_modified_date 2021-03-13 _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 422.510 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DA8 _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 2RJ7 _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 DA8 C16 C16 C 0 1 N N N -4.673 -4.332 5.858 -7.409 0.505 0.133 C16 DA8 1 DA8 C15 C15 C 0 1 N N N -6.202 -4.289 5.799 -6.298 -0.383 -0.430 C15 DA8 2 DA8 C14 C14 C 0 1 N N N -6.758 -5.745 5.850 -4.956 0.034 0.175 C14 DA8 3 DA8 C13 C13 C 0 1 N N N -7.979 -5.961 4.963 -3.844 -0.854 -0.388 C13 DA8 4 DA8 C12 C12 C 0 1 N N N -8.654 -7.353 4.890 -2.503 -0.437 0.217 C12 DA8 5 DA8 C11 C11 C 0 1 N N N -8.122 -8.507 5.744 -1.391 -1.325 -0.346 C11 DA8 6 DA8 O1 O1 O 0 1 N N N -8.847 -9.661 5.547 -0.126 -0.870 0.139 O1 DA8 7 DA8 C1 C1 C 0 1 N N R -8.385 -10.737 6.365 0.993 -1.565 -0.416 C1 DA8 8 DA8 O5 O5 O 0 1 N N N -7.030 -11.068 5.984 1.034 -2.895 0.106 O5 DA8 9 DA8 C5 C5 C 0 1 N N R -6.524 -12.189 6.722 2.106 -3.689 -0.405 C5 DA8 10 DA8 C6 C6 C 0 1 N N N -5.005 -12.382 6.446 2.034 -5.093 0.199 C6 DA8 11 DA8 O6 O6 O 0 1 N N N -4.317 -11.166 6.847 0.840 -5.741 -0.243 O6 DA8 12 DA8 C4 C4 C 0 1 N N R -7.355 -13.461 6.436 3.443 -3.041 -0.033 C4 DA8 13 DA8 O4 O4 O 0 1 N N N -7.333 -13.790 5.032 3.575 -3.002 1.389 O4 DA8 14 DA8 C3 C3 C 0 1 N N N -8.789 -13.199 6.862 3.482 -1.615 -0.590 C3 DA8 15 DA8 C2 C2 C 0 1 N N R -9.302 -11.945 6.115 2.284 -0.832 -0.044 C2 DA8 16 DA8 O2 O2 O 0 1 N N N -10.609 -11.637 6.559 2.270 0.479 -0.614 O2 DA8 17 DA8 C1F C1F C 0 1 N N S -11.621 -12.245 5.732 3.100 1.419 0.071 C1F DA8 18 DA8 O5F O5F O 0 1 N N N -11.679 -11.722 4.393 2.514 1.740 1.335 O5F DA8 19 DA8 C5F C5F C 0 1 N N S -11.997 -10.281 4.338 1.199 2.292 1.245 C5F DA8 20 DA8 C6F C6F C 0 1 N N N -11.955 -9.795 2.898 0.664 2.568 2.652 C6F DA8 21 DA8 C4F C4F C 0 1 N N S -13.368 -10.006 5.005 1.251 3.602 0.453 C4F DA8 22 DA8 O4F O4F O 0 1 N N N -14.434 -10.551 4.223 2.070 4.546 1.145 O4F DA8 23 DA8 C3F C3F C 0 1 N N R -13.372 -10.569 6.463 1.843 3.328 -0.933 C3F DA8 24 DA8 O3F O3F O 0 1 N N N -14.655 -10.364 7.122 1.963 4.557 -1.653 O3F DA8 25 DA8 C2F C2F C 0 1 N N S -13.015 -12.066 6.437 3.227 2.693 -0.768 C2F DA8 26 DA8 O2F O2F O 0 1 N N N -12.947 -12.516 7.770 3.759 2.367 -2.054 O2F DA8 27 DA8 H16 H16 H 0 1 N N N -4.352 -5.240 6.390 -7.205 1.546 -0.118 H16 DA8 28 DA8 C19 C19 C 0 1 N N N -4.154 -3.089 6.604 -8.751 0.088 -0.472 C19 DA8 29 DA8 H16A H16A H 0 0 N N N -4.266 -4.343 4.836 -7.449 0.394 1.217 H16A DA8 30 DA8 H15 H15 H 0 1 N N N -6.588 -3.717 6.656 -6.502 -1.424 -0.179 H15 DA8 31 DA8 H15A H15A H 0 0 N N N -6.522 -3.804 4.865 -6.258 -0.272 -1.514 H15A DA8 32 DA8 H14 H14 H 0 1 N N N -5.964 -6.427 5.512 -4.752 1.075 -0.076 H14 DA8 33 DA8 H14A H14A H 0 0 N N N -7.070 -5.938 6.887 -4.996 -0.077 1.259 H14A DA8 34 DA8 H13 H13 H 0 1 N N N -8.750 -5.269 5.333 -4.049 -1.895 -0.137 H13 DA8 35 DA8 H13A H13A H 0 0 N N N -7.587 -5.812 3.946 -3.805 -0.743 -1.472 H13A DA8 36 DA8 H12 H12 H 0 1 N N N -9.699 -7.202 5.198 -2.298 0.604 -0.034 H12 DA8 37 DA8 H12A H12A H 0 0 N N N -8.460 -7.682 3.859 -2.542 -0.549 1.301 H12A DA8 38 DA8 H11 H11 H 0 1 N N N -7.074 -8.697 5.469 -1.553 -2.355 -0.029 H11 DA8 39 DA8 H11A H11A H 0 0 N N N -8.210 -8.221 6.803 -1.402 -1.274 -1.435 H11A DA8 40 DA8 H1 H1 H 0 1 N N N -8.403 -10.458 7.429 0.896 -1.603 -1.501 H1 DA8 41 DA8 H5 H5 H 0 1 N N N -6.630 -11.986 7.798 2.024 -3.755 -1.490 H5 DA8 42 DA8 H6 H6 H 0 1 N N N -4.624 -13.237 7.024 2.901 -5.671 -0.122 H6 DA8 43 DA8 H6A H6A H 0 1 N N N -4.834 -12.582 5.378 2.028 -5.021 1.286 H6A DA8 44 DA8 HO6 HO6 H 0 1 N N N -4.167 -11.181 7.785 0.728 -6.637 0.102 HO6 DA8 45 DA8 H4 H4 H 0 1 N N N -6.924 -14.305 6.995 4.260 -3.622 -0.459 H4 DA8 46 DA8 HO4 HO4 H 0 1 N N N -7.328 -12.990 4.519 4.400 -2.603 1.697 HO4 DA8 47 DA8 H3 H3 H 0 1 N N N -9.417 -14.066 6.609 4.407 -1.128 -0.282 H3 DA8 48 DA8 H3A H3A H 0 1 N N N -8.835 -13.035 7.949 3.431 -1.647 -1.679 H3A DA8 49 DA8 H2 H2 H 0 1 N N N -9.307 -12.162 5.037 2.362 -0.757 1.041 H2 DA8 50 DA8 H1F H1F H 0 1 N N N -11.355 -13.307 5.624 4.088 0.986 0.228 H1F DA8 51 DA8 H5F H5F H 0 1 N N N -11.240 -9.717 4.903 0.542 1.586 0.738 H5F DA8 52 DA8 H6F H6F H 0 1 N N N -11.945 -8.695 2.882 1.339 3.249 3.170 H6F DA8 53 DA8 H6FA H6FA H 0 0 N N N -11.047 -10.177 2.409 -0.325 3.019 2.582 H6FA DA8 54 DA8 H6FB H6FB H 0 0 N N N -12.843 -10.161 2.362 0.599 1.631 3.205 H6FB DA8 55 DA8 H4F H4F H 0 1 N N N -13.530 -8.919 5.058 0.243 4.003 0.347 H4F DA8 56 DA8 HO4F HO4F H 0 0 N N N -15.200 -10.672 4.772 1.756 4.763 2.033 HO4F DA8 57 DA8 H3F H3F H 0 1 N N N -12.617 -10.018 7.044 1.191 2.647 -1.480 H3F DA8 58 DA8 HO3F HO3F H 0 0 N N N -14.525 -10.319 8.062 2.332 4.458 -2.541 HO3F DA8 59 DA8 H2F H2F H 0 1 N N N -13.770 -12.645 5.884 3.892 3.396 -0.265 H2F DA8 60 DA8 HO2F HO2F H 0 0 N N N -12.932 -13.466 7.784 4.634 1.956 -2.025 HO2F DA8 61 DA8 H34 H34 H 0 1 N N N -4.762 -2.215 6.328 -8.955 -0.953 -0.221 H34 DA8 62 DA8 C20 C20 C 0 1 N N N -2.685 -2.835 6.218 -9.862 0.976 0.091 C20 DA8 63 DA8 H35 H35 H 0 1 N N N -4.224 -3.256 7.689 -8.711 0.199 -1.556 H35 DA8 64 DA8 H36 H36 H 0 1 N N N -2.598 -2.774 5.123 -9.658 2.017 -0.160 H36 DA8 65 DA8 H37 H37 H 0 1 N N N -2.347 -1.889 6.665 -10.818 0.679 -0.340 H37 DA8 66 DA8 H38 H38 H 0 1 N N N -2.060 -3.661 6.590 -9.902 0.865 1.175 H38 DA8 67 # # 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 DA8 C16 C15 SING N N 1 DA8 C16 H16 SING N N 2 DA8 C16 C19 SING N N 3 DA8 C16 H16A SING N N 4 DA8 C15 C14 SING N N 5 DA8 C15 H15 SING N N 6 DA8 C15 H15A SING N N 7 DA8 C14 C13 SING N N 8 DA8 C14 H14 SING N N 9 DA8 C14 H14A SING N N 10 DA8 C13 C12 SING N N 11 DA8 C13 H13 SING N N 12 DA8 C13 H13A SING N N 13 DA8 C12 C11 SING N N 14 DA8 C12 H12 SING N N 15 DA8 C12 H12A SING N N 16 DA8 C11 O1 SING N N 17 DA8 C11 H11 SING N N 18 DA8 C11 H11A SING N N 19 DA8 O1 C1 SING N N 20 DA8 C1 O5 SING N N 21 DA8 C1 C2 SING N N 22 DA8 C1 H1 SING N N 23 DA8 O5 C5 SING N N 24 DA8 C5 C6 SING N N 25 DA8 C5 C4 SING N N 26 DA8 C5 H5 SING N N 27 DA8 C6 O6 SING N N 28 DA8 C6 H6 SING N N 29 DA8 C6 H6A SING N N 30 DA8 O6 HO6 SING N N 31 DA8 C4 O4 SING N N 32 DA8 C4 C3 SING N N 33 DA8 C4 H4 SING N N 34 DA8 O4 HO4 SING N N 35 DA8 C3 C2 SING N N 36 DA8 C3 H3 SING N N 37 DA8 C3 H3A SING N N 38 DA8 C2 O2 SING N N 39 DA8 C2 H2 SING N N 40 DA8 O2 C1F SING N N 41 DA8 C1F O5F SING N N 42 DA8 C1F C2F SING N N 43 DA8 C1F H1F SING N N 44 DA8 O5F C5F SING N N 45 DA8 C5F C6F SING N N 46 DA8 C5F C4F SING N N 47 DA8 C5F H5F SING N N 48 DA8 C6F H6F SING N N 49 DA8 C6F H6FA SING N N 50 DA8 C6F H6FB SING N N 51 DA8 C4F O4F SING N N 52 DA8 C4F C3F SING N N 53 DA8 C4F H4F SING N N 54 DA8 O4F HO4F SING N N 55 DA8 C3F O3F SING N N 56 DA8 C3F C2F SING N N 57 DA8 C3F H3F SING N N 58 DA8 O3F HO3F SING N N 59 DA8 C2F O2F SING N N 60 DA8 C2F H2F SING N N 61 DA8 O2F HO2F SING N N 62 DA8 C19 H34 SING N N 63 DA8 C19 C20 SING N N 64 DA8 C19 H35 SING N N 65 DA8 C20 H36 SING N N 66 DA8 C20 H37 SING N N 67 DA8 C20 H38 SING N N 68 # # 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 DA8 SMILES ACDLabs 10.04 "O(CCCCCCCC)C2OC(C(O)CC2OC1OC(C)C(O)C(O)C1O)CO" DA8 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O" DA8 SMILES CACTVS 3.341 "CCCCCCCCO[CH]1O[CH](CO)[CH](O)C[CH]1O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O" DA8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCO[C@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O" DA8 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCOC1C(CC(C(O1)CO)O)OC2C(C(C(C(O2)C)O)O)O" DA8 InChI InChI 1.03 "InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1" DA8 InChIKey InChI 1.03 FBVFDKBCZLMLQT-PPCMOIRNSA-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 DA8 "SYSTEMATIC NAME" ACDLabs 10.04 "octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside" DA8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DA8 "Create component" 2008-01-07 RCSB DA8 "Modify descriptor" 2011-06-04 RCSB DA8 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DA8 _pdbx_chem_comp_synonyms.name "Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##