data_XNS # _chem_comp.id XNS _chem_comp.name "METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H30 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-26 _chem_comp.pdbx_modified_date 2014-09-05 _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 350.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XNS _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 4AVI _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 XNS C14 C14 C 0 1 N N N -23.052 -43.922 -9.581 -7.104 0.359 -0.808 C14 XNS 1 XNS O7 O7 O 0 1 N N N -24.445 -44.205 -7.641 -8.355 -0.622 0.931 O7 XNS 2 XNS C15 C15 C 0 1 N N N -24.171 -43.492 -8.607 -8.383 -0.106 -0.161 C15 XNS 3 XNS O8 O8 O 0 1 N N N -24.832 -42.322 -8.889 -9.554 0.053 -0.798 O8 XNS 4 XNS C16 C16 C 0 1 N N N -23.997 -41.161 -8.837 -10.745 -0.419 -0.115 C16 XNS 5 XNS C13 C13 C 0 1 N N N -22.027 -44.792 -8.832 -5.925 0.062 0.121 C13 XNS 6 XNS C12 C12 C 0 1 N N N -20.955 -45.290 -9.796 -4.627 0.535 -0.536 C12 XNS 7 XNS C11 C11 C 0 1 N N N -19.984 -46.165 -9.013 -3.448 0.238 0.393 C11 XNS 8 XNS C10 C10 C 0 1 N N N -19.209 -45.407 -7.936 -2.149 0.710 -0.264 C10 XNS 9 XNS C9 C9 C 0 1 N N N -18.344 -46.458 -7.194 -0.971 0.413 0.666 C9 XNS 10 XNS C8 C8 C 0 1 N N N -17.400 -45.882 -6.107 0.328 0.886 0.009 C8 XNS 11 XNS C7 C7 C 0 1 N N N -16.307 -44.969 -6.715 1.507 0.589 0.938 C7 XNS 12 XNS O1 O1 O 0 1 N N N -15.490 -44.451 -5.636 2.720 1.030 0.324 O1 XNS 13 XNS C1 C1 C 0 1 N N S -14.102 -44.145 -5.879 3.888 0.798 1.114 C1 XNS 14 XNS C2 C2 C 0 1 N N S -13.513 -43.511 -4.640 5.081 1.523 0.485 C2 XNS 15 XNS O2 O2 O 0 1 N N N -12.139 -43.211 -4.872 6.238 1.336 1.302 O2 XNS 16 XNS C3 C3 C 0 1 N N S -14.275 -42.176 -4.383 5.341 0.947 -0.910 C3 XNS 17 XNS O3 O3 O 0 1 N N N -13.738 -41.454 -3.260 6.498 1.567 -1.475 O3 XNS 18 XNS C4 C4 C 0 1 N N S -14.120 -41.290 -5.592 5.574 -0.562 -0.792 C4 XNS 19 XNS O4 O4 O 0 1 N N N -14.798 -40.081 -5.343 5.746 -1.122 -2.095 O4 XNS 20 XNS C5 C5 C 0 1 N N R -14.713 -42.004 -6.817 4.363 -1.207 -0.114 C5 XNS 21 XNS O5 O5 O 0 1 N N N -13.994 -43.251 -7.034 4.158 -0.604 1.166 O5 XNS 22 XNS C6 C6 C 0 1 N N N -14.697 -41.130 -8.083 4.613 -2.705 0.062 C6 XNS 23 XNS O6 O6 O 0 1 N N N -13.362 -40.837 -8.466 3.439 -3.327 0.587 O6 XNS 24 XNS H141 H141 H 0 0 N N N -23.488 -44.500 -10.409 -6.963 -0.166 -1.753 H141 XNS 25 XNS H142 H142 H 0 0 N N N -22.551 -43.028 -9.982 -7.160 1.432 -0.993 H142 XNS 26 XNS H131 H131 H 0 0 N N N -21.553 -44.194 -8.039 -6.067 0.587 1.066 H131 XNS 27 XNS H132 H132 H 0 0 N N N -22.541 -45.655 -8.383 -5.870 -1.010 0.306 H132 XNS 28 XNS H161 H161 H 0 0 N N N -24.595 -40.268 -9.073 -11.620 -0.230 -0.738 H161 XNS 29 XNS H162 H162 H 0 0 N N N -23.571 -41.061 -7.828 -10.657 -1.489 0.073 H162 XNS 30 XNS H163 H163 H 0 0 N N N -23.183 -41.262 -9.570 -10.854 0.109 0.832 H163 XNS 31 XNS H121 H121 H 0 0 N N N -21.421 -45.878 -10.601 -4.486 0.010 -1.481 H121 XNS 32 XNS H122 H122 H 0 0 N N N -20.418 -44.434 -10.231 -4.682 1.607 -0.721 H122 XNS 33 XNS H111 H111 H 0 0 N N N -20.555 -46.971 -8.528 -3.589 0.763 1.338 H111 XNS 34 XNS H112 H112 H 0 0 N N N -19.262 -46.601 -9.719 -3.392 -0.835 0.578 H112 XNS 35 XNS H101 H101 H 0 0 N N N -18.566 -44.643 -8.397 -2.009 0.185 -1.208 H101 XNS 36 XNS H102 H102 H 0 0 N N N -19.906 -44.925 -7.235 -2.205 1.783 -0.449 H102 XNS 37 XNS H91C H91C H 0 0 N N N -19.021 -47.177 -6.711 -1.112 0.938 1.610 H91C XNS 38 XNS H92C H92C H 0 0 N N N -17.727 -46.980 -7.940 -0.915 -0.659 0.851 H92C XNS 39 XNS H81C H81C H 0 0 N N N -17.996 -45.295 -5.393 0.469 0.361 -0.936 H81C XNS 40 XNS H82C H82C H 0 0 N N N -16.914 -46.716 -5.580 0.272 1.958 -0.176 H82C XNS 41 XNS H71C H71C H 0 0 N N N -15.681 -45.550 -7.408 1.366 1.114 1.883 H71C XNS 42 XNS H72C H72C H 0 0 N N N -16.778 -44.136 -7.257 1.562 -0.484 1.123 H72C XNS 43 XNS H1 H1 H 0 1 N N N -13.554 -45.075 -6.090 3.725 1.175 2.124 H1 XNS 44 XNS H2 H2 H 0 1 N N N -13.639 -44.179 -3.775 4.859 2.588 0.405 H2 XNS 45 XNS HA HA H 0 1 N N N -11.766 -42.812 -4.095 6.142 1.674 2.204 HA XNS 46 XNS H3 H3 H 0 1 N N N -15.340 -42.399 -4.224 4.478 1.135 -1.549 H3 XNS 47 XNS HB HB H 0 1 N N N -14.228 -40.649 -3.137 6.422 2.526 -1.573 HB XNS 48 XNS H4 H4 H 0 1 N N N -13.051 -41.105 -5.771 6.468 -0.747 -0.195 H4 XNS 49 XNS HC HC H 0 1 N N N -14.711 -39.508 -6.096 6.495 -0.756 -2.585 HC XNS 50 XNS H5 H5 H 0 1 N N N -15.763 -42.239 -6.589 3.477 -1.056 -0.732 H5 XNS 51 XNS H61C H61C H 0 0 N N N -15.199 -41.668 -8.901 4.858 -3.149 -0.903 H61C XNS 52 XNS H62C H62C H 0 0 N N N -15.231 -40.190 -7.881 5.444 -2.856 0.752 H62C XNS 53 XNS H6 H6 H 0 1 N N N -13.368 -40.298 -9.248 3.526 -4.280 0.725 H6 XNS 54 # 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 XNS C14 C15 SING N N 1 XNS C14 C13 SING N N 2 XNS O7 C15 DOUB N N 3 XNS C15 O8 SING N N 4 XNS O8 C16 SING N N 5 XNS C13 C12 SING N N 6 XNS C12 C11 SING N N 7 XNS C11 C10 SING N N 8 XNS C10 C9 SING N N 9 XNS C9 C8 SING N N 10 XNS C8 C7 SING N N 11 XNS C7 O1 SING N N 12 XNS O1 C1 SING N N 13 XNS C1 C2 SING N N 14 XNS C1 O5 SING N N 15 XNS C2 O2 SING N N 16 XNS C2 C3 SING N N 17 XNS C3 O3 SING N N 18 XNS C3 C4 SING N N 19 XNS C4 O4 SING N N 20 XNS C4 C5 SING N N 21 XNS C5 O5 SING N N 22 XNS C5 C6 SING N N 23 XNS C6 O6 SING N N 24 XNS C14 H141 SING N N 25 XNS C14 H142 SING N N 26 XNS C13 H131 SING N N 27 XNS C13 H132 SING N N 28 XNS C16 H161 SING N N 29 XNS C16 H162 SING N N 30 XNS C16 H163 SING N N 31 XNS C12 H121 SING N N 32 XNS C12 H122 SING N N 33 XNS C11 H111 SING N N 34 XNS C11 H112 SING N N 35 XNS C10 H101 SING N N 36 XNS C10 H102 SING N N 37 XNS C9 H91C SING N N 38 XNS C9 H92C SING N N 39 XNS C8 H81C SING N N 40 XNS C8 H82C SING N N 41 XNS C7 H71C SING N N 42 XNS C7 H72C SING N N 43 XNS C1 H1 SING N N 44 XNS C2 H2 SING N N 45 XNS O2 HA SING N N 46 XNS C3 H3 SING N N 47 XNS O3 HB SING N N 48 XNS C4 H4 SING N N 49 XNS O4 HC SING N N 50 XNS C5 H5 SING N N 51 XNS C6 H61C SING N N 52 XNS C6 H62C SING N N 53 XNS O6 H6 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 XNS SMILES ACDLabs 12.01 "O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO" XNS InChI InChI 1.03 "InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13-,14+,15+,16+/m1/s1" XNS InChIKey InChI 1.03 ZJZBQHWSENWEMY-VMMWWAARSA-N XNS SMILES_CANONICAL CACTVS 3.385 "COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" XNS SMILES CACTVS 3.385 "COC(=O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" XNS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O" XNS SMILES "OpenEye OEToolkits" 1.9.2 "COC(=O)CCCCCCCCOC1C(C(C(C(O1)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 XNS "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 9-(alpha-D-mannopyranosyloxy)nonanoate" XNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl 9-[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxynonanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XNS "Create component" 2012-05-26 EBI XNS "Modify descriptor" 2014-09-05 RCSB #