data_S06 # _chem_comp.id S06 _chem_comp.name "(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-04 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 347.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S06 _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 2QRP _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 S06 C10 C10 C 0 1 Y N N 36.269 24.615 30.488 2.987 1.007 0.250 C10 S06 1 S06 C11 C11 C 0 1 Y N N 36.920 25.113 31.624 4.343 0.641 0.284 C11 S06 2 S06 C12 C12 C 0 1 Y N N 38.291 25.355 31.581 5.313 1.487 0.848 C12 S06 3 S06 C13 C13 C 0 1 Y N N 38.930 25.850 32.722 6.618 1.099 0.864 C13 S06 4 S06 C14 C14 C 0 1 Y N N 38.213 26.105 33.894 7.009 -0.126 0.328 C14 S06 5 S06 C15 C15 C 0 1 Y N N 36.841 25.867 33.939 6.097 -0.971 -0.227 C15 S06 6 S06 C16 C16 C 0 1 Y N N 36.198 25.373 32.799 4.741 -0.606 -0.261 C16 S06 7 S06 C17 C17 C 0 1 Y N N 34.828 25.128 32.840 3.770 -1.452 -0.825 C17 S06 8 S06 C18 C18 C 0 1 Y N N 34.185 24.637 31.704 2.466 -1.064 -0.840 C18 S06 9 S06 C9 C9 C 0 1 Y N N 34.897 24.369 30.530 2.075 0.162 -0.305 C9 S06 10 S06 C8 C8 C 0 1 N N S 34.217 23.895 29.403 0.621 0.557 -0.339 C8 S06 11 S06 C7 C7 C 0 1 N N N 34.814 23.202 28.181 -0.174 -0.182 0.770 C7 S06 12 S06 N1 N1 N 0 1 N N N 32.908 24.023 29.204 -0.019 0.086 -1.589 N1 S06 13 S06 O7 O7 O 0 1 N N N 32.478 23.474 27.961 -1.369 -0.387 -1.260 O7 S06 14 S06 C1 C1 C 0 1 N N R 33.579 22.729 27.413 -1.589 -0.220 0.151 C1 S06 15 S06 O5 O5 O 0 1 N N N 33.386 21.318 27.642 -2.266 1.004 0.412 O5 S06 16 S06 C5 C5 C 0 1 N N R 32.173 20.793 27.025 -3.580 1.078 -0.147 C5 S06 17 S06 C6 C6 C 0 1 N N N 32.014 19.337 27.459 -4.205 2.432 0.196 C6 S06 18 S06 O6 O6 O 0 1 N N N 33.063 18.551 26.878 -3.464 3.474 -0.441 O6 S06 19 S06 C4 C4 C 0 1 N N S 32.279 20.965 25.497 -4.443 -0.045 0.433 C4 S06 20 S06 O4 O4 O 0 1 N N N 31.108 20.451 24.844 -5.743 -0.001 -0.159 O4 S06 21 S06 C3 C3 C 0 1 N N S 32.496 22.441 25.132 -3.787 -1.395 0.129 C3 S06 22 S06 O3 O3 O 0 1 N N N 32.723 22.560 23.722 -4.555 -2.444 0.723 O3 S06 23 S06 C2 C2 C 0 1 N N R 33.707 23.009 25.902 -2.370 -1.403 0.713 C2 S06 24 S06 O2 O2 O 0 1 N N N 33.847 24.417 25.664 -1.713 -2.621 0.357 O2 S06 25 S06 H10 H10 H 0 1 N N N 36.827 24.422 29.584 2.668 1.952 0.665 H10 S06 26 S06 H12 H12 H 0 1 N N N 38.853 25.163 30.679 5.025 2.440 1.266 H12 S06 27 S06 H13 H13 H 0 1 N N N 39.993 26.038 32.697 7.361 1.751 1.298 H13 S06 28 S06 H14 H14 H 0 1 N N N 38.723 26.487 34.766 8.050 -0.410 0.353 H14 S06 29 S06 H15 H15 H 0 1 N N N 36.281 26.061 34.842 6.415 -1.918 -0.639 H15 S06 30 S06 H17 H17 H 0 1 N N N 34.268 25.317 33.744 4.059 -2.405 -1.244 H17 S06 31 S06 H18 H18 H 0 1 N N N 33.120 24.461 31.731 1.722 -1.716 -1.274 H18 S06 32 S06 H8 H8 H 0 1 N N N 34.867 24.010 30.283 0.515 1.637 -0.235 H8 S06 33 S06 H71 1H7 H 0 1 N N N 35.461 22.360 28.468 0.213 -1.189 0.925 H71 S06 34 S06 H72 2H7 H 0 1 N N N 35.463 23.862 27.587 -0.168 0.386 1.701 H72 S06 35 S06 HN1 HN1 H 0 1 N N N 32.683 24.997 29.212 0.525 -0.646 -2.021 HN1 S06 36 S06 H5 H5 H 0 1 N N N 31.273 21.337 27.346 -3.520 0.969 -1.230 H5 S06 37 S06 H61 1H6 H 0 1 N N N 31.039 18.957 27.120 -5.237 2.454 -0.154 H61 S06 38 S06 H62 2H6 H 0 1 N N N 32.070 19.272 28.556 -4.184 2.579 1.276 H62 S06 39 S06 HO6 HO6 H 0 1 N N N 32.861 18.377 25.966 -3.804 4.362 -0.267 HO6 S06 40 S06 H4 H4 H 0 1 N N N 33.149 20.390 25.147 -4.530 0.083 1.512 H4 S06 41 S06 HO4 HO4 H 0 1 N N N 30.413 20.337 25.482 -6.216 0.828 -0.008 HO4 S06 42 S06 H3 H3 H 0 1 N N N 31.598 23.012 25.409 -3.738 -1.542 -0.950 H3 S06 43 S06 HO3 HO3 H 0 1 N N N 31.889 22.586 23.268 -5.466 -2.493 0.404 HO3 S06 44 S06 H2 H2 H 0 1 N N N 34.611 22.502 25.532 -2.423 -1.321 1.799 H2 S06 45 S06 HO2 HO2 H 0 1 N N N 33.878 24.877 26.494 -2.158 -3.417 0.679 HO2 S06 46 # # 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 S06 O3 C3 SING N N 1 S06 O4 C4 SING N N 2 S06 C3 C4 SING N N 3 S06 C3 C2 SING N N 4 S06 C4 C5 SING N N 5 S06 O2 C2 SING N N 6 S06 C2 C1 SING N N 7 S06 O6 C6 SING N N 8 S06 C5 C6 SING N N 9 S06 C5 O5 SING N N 10 S06 C1 O5 SING N N 11 S06 C1 O7 SING N N 12 S06 C1 C7 SING N N 13 S06 O7 N1 SING N N 14 S06 C7 C8 SING N N 15 S06 N1 C8 SING N N 16 S06 C8 C9 SING N N 17 S06 C10 C9 DOUB Y N 18 S06 C10 C11 SING Y N 19 S06 C9 C18 SING Y N 20 S06 C12 C11 DOUB Y N 21 S06 C12 C13 SING Y N 22 S06 C11 C16 SING Y N 23 S06 C18 C17 DOUB Y N 24 S06 C13 C14 DOUB Y N 25 S06 C16 C17 SING Y N 26 S06 C16 C15 DOUB Y N 27 S06 C14 C15 SING Y N 28 S06 C10 H10 SING N N 29 S06 C12 H12 SING N N 30 S06 C13 H13 SING N N 31 S06 C14 H14 SING N N 32 S06 C15 H15 SING N N 33 S06 C17 H17 SING N N 34 S06 C18 H18 SING N N 35 S06 C8 H8 SING N N 36 S06 C7 H71 SING N N 37 S06 C7 H72 SING N N 38 S06 N1 HN1 SING N N 39 S06 C5 H5 SING N N 40 S06 C6 H61 SING N N 41 S06 C6 H62 SING N N 42 S06 O6 HO6 SING N N 43 S06 C4 H4 SING N N 44 S06 O4 HO4 SING N N 45 S06 C3 H3 SING N N 46 S06 O3 HO3 SING N N 47 S06 C2 H2 SING N N 48 S06 O2 HO2 SING N N 49 # # 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 S06 SMILES ACDLabs 10.04 "O1C(C(O)C(O)C(O)C14ONC(c3cc2ccccc2cc3)C4)CO" S06 SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc4ccccc4c3)[C@H](O)[C@@H](O)[C@@H]1O" S06 SMILES CACTVS 3.341 "OC[CH]1O[C]2(C[CH](NO2)c3ccc4ccccc4c3)[CH](O)[CH](O)[CH]1O" S06 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)C3C[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)ON3" S06 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)C3CC4(C(C(C(C(O4)CO)O)O)O)ON3" S06 InChI InChI 1.03 "InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1" S06 InChIKey InChI 1.03 ZCJBDRSKHARECB-PYTCMNEWSA-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 S06 "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-naphthalen-2-yl-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol" S06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5R,6R,7S,8S,9R)-9-(hydroxymethyl)-3-naphthalen-2-yl-1,10-dioxa-2-azaspiro[4.5]decane-6,7,8-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 S06 "Create component" 2007-09-04 RCSB S06 "Modify aromatic_flag" 2011-06-04 RCSB S06 "Modify descriptor" 2011-06-04 RCSB S06 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id S06 _pdbx_chem_comp_synonyms.name "(1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##