data_Z47 # _chem_comp.id Z47 _chem_comp.name "(2R,3S,4R,5S,6R)-2-(HYDROXYMETHYL)-6-[3-(NAPHTHALEN-1-YL)PROPYL]OXANE-3,4,5-TRIOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-10 _chem_comp.pdbx_modified_date 2016-03-04 _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 332.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z47 _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 5ABZ _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 Z47 C1 C1 C 0 1 N N S -47.589 -43.276 9.188 -1.842 -1.086 0.682 C1 Z47 1 Z47 C2 C2 C 0 1 N N R -47.992 -42.059 8.423 -3.106 -1.832 0.248 C2 Z47 2 Z47 C3 C3 C 0 1 N N R -47.856 -42.173 6.959 -3.853 -0.992 -0.792 C3 Z47 3 Z47 C4 C4 C 0 1 N N R -46.490 -42.516 6.571 -4.167 0.382 -0.192 C4 Z47 4 Z47 C5 C5 C 0 1 N N R -46.023 -43.756 7.273 -2.862 1.043 0.259 C5 Z47 5 Z47 C6 C6 C 0 1 N N N -44.559 -44.127 6.967 -3.172 2.390 0.915 C6 Z47 6 Z47 O2 O2 O 0 1 N N N -47.106 -41.066 8.773 -3.947 -2.047 1.382 O2 Z47 7 Z47 O3 O3 O 0 1 N N N -48.226 -41.003 6.293 -5.072 -1.647 -1.150 O3 Z47 8 Z47 O4 O4 O 0 1 N N N -46.463 -42.721 5.199 -4.800 1.201 -1.178 O4 Z47 9 Z47 O5 O5 O 0 1 N N N -46.245 -43.751 8.688 -2.202 0.196 1.202 O5 Z47 10 Z47 O6 O6 O 0 1 N N N -43.708 -43.087 7.364 -1.949 3.059 1.231 O6 Z47 11 Z47 C7 C7 C 0 1 N N N -48.801 -44.287 9.317 -0.915 -0.906 -0.522 C7 Z47 12 Z47 C8 C8 C 0 1 N N N -48.525 -45.733 9.046 0.400 -0.273 -0.064 C8 Z47 13 Z47 C9 C9 C 0 1 N N N -49.387 -46.480 10.058 1.326 -0.093 -1.268 C9 Z47 14 Z47 C10 C10 C 0 1 Y N N -50.338 -47.568 9.469 2.621 0.531 -0.817 C10 Z47 15 Z47 C15 C15 C 0 1 Y N N -51.738 -47.322 9.370 2.795 1.879 -0.895 C15 Z47 16 Z47 C14 C14 C 0 1 Y N N -52.601 -48.305 8.851 3.986 2.474 -0.483 C14 Z47 17 Z47 C13 C13 C 0 1 Y N N -52.080 -49.545 8.421 5.010 1.724 0.010 C13 Z47 18 Z47 C12 C12 C 0 1 Y N N -50.664 -49.801 8.519 4.867 0.330 0.106 C12 Z47 19 Z47 C11 C11 C 0 1 Y N N -49.806 -48.834 9.030 3.654 -0.275 -0.309 C11 Z47 20 Z47 C16 C16 C 0 1 Y N N -50.138 -51.036 8.097 5.902 -0.477 0.611 C16 Z47 21 Z47 C17 C17 C 0 1 Y N N -48.804 -51.280 8.183 5.727 -1.824 0.689 C17 Z47 22 Z47 C18 C18 C 0 1 Y N N -47.939 -50.293 8.713 4.537 -2.419 0.276 C18 Z47 23 Z47 C19 C19 C 0 1 Y N N -48.449 -49.096 9.124 3.509 -1.669 -0.208 C19 Z47 24 Z47 H21 H21 H 0 1 N N N -47.409 -42.929 10.216 -1.328 -1.660 1.454 H21 Z47 25 Z47 H22 H22 H 0 1 N N N -49.025 -41.784 8.683 -2.830 -2.792 -0.190 H22 Z47 26 Z47 H23 H23 H 0 1 N N N -48.514 -42.989 6.627 -3.230 -0.869 -1.678 H23 Z47 27 Z47 H24 H24 H 0 1 N N N -45.820 -41.687 6.843 -4.830 0.263 0.664 H24 Z47 28 Z47 H71C H71C H 0 0 N N N -49.185 -44.212 10.345 -0.713 -1.878 -0.973 H71C Z47 29 Z47 H72C H72C H 0 0 N N N -49.578 -43.962 8.610 -1.395 -0.258 -1.256 H72C Z47 30 Z47 H2 H2 H 0 1 N N N -47.325 -40.267 8.308 -4.769 -2.516 1.179 H2 Z47 31 Z47 H3 H3 H 0 1 N N N -48.122 -41.125 5.357 -5.597 -1.169 -1.806 H3 Z47 32 Z47 H5 H5 H 0 1 N N N -46.626 -44.579 6.862 -2.215 1.199 -0.604 H5 Z47 33 Z47 H4 H4 H 0 1 N N N -45.580 -42.945 4.929 -5.027 2.087 -0.866 H4 Z47 34 Z47 H61C H61C H 0 0 N N N -44.294 -45.044 7.514 -3.754 3.003 0.226 H61C Z47 35 Z47 H62C H62C H 0 0 N N N -44.445 -44.299 5.886 -3.744 2.227 1.828 H62C Z47 36 Z47 H6 H6 H 0 1 N N N -42.808 -43.323 7.172 -2.070 3.922 1.650 H6 Z47 37 Z47 H81C H81C H 0 0 N N N -48.813 -45.998 8.018 0.197 0.699 0.387 H81C Z47 38 Z47 H82C H82C H 0 0 N N N -47.460 -45.961 9.198 0.879 -0.921 0.670 H82C Z47 39 Z47 H91C H91C H 0 0 N N N -48.714 -46.973 10.776 1.528 -1.065 -1.719 H91C Z47 40 Z47 H92C H92C H 0 0 N N N -50.007 -45.740 10.585 0.846 0.555 -2.002 H92C Z47 41 Z47 H15 H15 H 0 1 N N N -52.140 -46.374 9.696 1.998 2.496 -1.283 H15 Z47 42 Z47 H14 H14 H 0 1 N N N -53.661 -48.111 8.782 4.098 3.545 -0.556 H14 Z47 43 Z47 H13 H13 H 0 1 N N N -52.740 -50.300 8.020 5.927 2.199 0.326 H13 Z47 44 Z47 H16 H16 H 0 1 N N N -50.798 -51.794 7.703 6.830 -0.030 0.934 H16 Z47 45 Z47 H19 H19 H 0 1 N N N -47.787 -48.344 9.527 2.592 -2.144 -0.524 H19 Z47 46 Z47 H17 H17 H 0 1 N N N -48.404 -52.226 7.847 6.524 -2.442 1.077 H17 Z47 47 Z47 H18 H18 H 0 1 N N N -46.879 -50.487 8.792 4.424 -3.491 0.349 H18 Z47 48 # 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 Z47 C1 C2 SING N N 1 Z47 C1 O5 SING N N 2 Z47 C1 C7 SING N N 3 Z47 C2 C3 SING N N 4 Z47 C2 O2 SING N N 5 Z47 C3 C4 SING N N 6 Z47 C3 O3 SING N N 7 Z47 C4 C5 SING N N 8 Z47 C4 O4 SING N N 9 Z47 C5 C6 SING N N 10 Z47 C5 O5 SING N N 11 Z47 C6 O6 SING N N 12 Z47 C7 C8 SING N N 13 Z47 C8 C9 SING N N 14 Z47 C9 C10 SING N N 15 Z47 C10 C15 SING Y N 16 Z47 C10 C11 DOUB Y N 17 Z47 C15 C14 DOUB Y N 18 Z47 C14 C13 SING Y N 19 Z47 C13 C12 DOUB Y N 20 Z47 C12 C11 SING Y N 21 Z47 C12 C16 SING Y N 22 Z47 C11 C19 SING Y N 23 Z47 C16 C17 DOUB Y N 24 Z47 C17 C18 SING Y N 25 Z47 C18 C19 DOUB Y N 26 Z47 C1 H21 SING N N 27 Z47 C2 H22 SING N N 28 Z47 C3 H23 SING N N 29 Z47 C4 H24 SING N N 30 Z47 C7 H71C SING N N 31 Z47 C7 H72C SING N N 32 Z47 O2 H2 SING N N 33 Z47 O3 H3 SING N N 34 Z47 C5 H5 SING N N 35 Z47 O4 H4 SING N N 36 Z47 C6 H61C SING N N 37 Z47 C6 H62C SING N N 38 Z47 O6 H6 SING N N 39 Z47 C8 H81C SING N N 40 Z47 C8 H82C SING N N 41 Z47 C9 H91C SING N N 42 Z47 C9 H92C SING N N 43 Z47 C15 H15 SING N N 44 Z47 C14 H14 SING N N 45 Z47 C13 H13 SING N N 46 Z47 C16 H16 SING N N 47 Z47 C19 H19 SING N N 48 Z47 C17 H17 SING N N 49 Z47 C18 H18 SING N N 50 # 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 Z47 InChI InChI 1.03 "InChI=1S/C19H24O5/c20-11-16-18(22)19(23)17(21)15(24-16)10-4-8-13-7-3-6-12-5-1-2-9-14(12)13/h1-3,5-7,9,15-23H,4,8,10-11H2/t15-,16+,17+,18-,19+/m0/s1" Z47 InChIKey InChI 1.03 RCVLTURVGCLYEX-BRIYLRKRSA-N Z47 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](CCCc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O" Z47 SMILES CACTVS 3.385 "OC[CH]1O[CH](CCCc2cccc3ccccc23)[CH](O)[CH](O)[CH]1O" Z47 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2CCC[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" Z47 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cccc2CCCC3C(C(C(C(O3)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 Z47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(3-naphthalen-1-ylpropyl)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 Z47 "Create component" 2015-08-10 EBI Z47 "Initial release" 2016-03-09 RCSB #