data_NK1 # _chem_comp.id NK1 _chem_comp.name "(1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2007-03-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 191.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NK1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 NK1 O7 O7 O 0 1 N N N 31.855 67.378 5.779 1.676 -3.574 -3.912 O7 NK1 1 NK1 C7 C7 C 0 1 N N N 31.727 66.985 7.153 2.059 -2.420 -3.180 C7 NK1 2 NK1 C6 C6 C 0 1 N N N 30.916 65.706 7.211 1.538 -2.501 -1.747 C6 NK1 3 NK1 C5 C5 C 0 1 N N N 29.473 65.789 6.731 0.024 -2.346 -1.574 C5 NK1 4 NK1 O5 O5 O 0 1 N N N 28.926 64.468 6.811 -0.338 -2.690 -0.233 O5 NK1 5 NK1 C4 C4 C 0 1 N N N 28.562 66.708 7.572 -0.532 -0.954 -1.873 C4 NK1 6 NK1 C3 C3 C 0 1 N N N 28.531 66.340 9.054 0.160 0.150 -1.074 C3 NK1 7 NK1 C2 C2 C 0 1 N N N 29.892 66.439 9.739 1.643 0.215 -1.394 C2 NK1 8 NK1 S1 S1 S 1 1 N N N 31.068 65.310 8.960 2.505 -1.269 -0.781 S1 NK1 9 NK1 C9 C9 C 0 1 N N N 32.679 66.066 9.208 3.869 -1.239 -2.027 C9 NK1 10 NK1 C8 C8 C 0 1 N N N 33.038 66.731 7.871 3.578 -2.329 -3.053 C8 NK1 11 NK1 O8 O8 O 0 1 N N N 33.904 65.857 7.134 4.105 -3.571 -2.586 O8 NK1 12 NK1 HO7 HO7 H 0 1 N N N 31.883 68.326 5.722 2.455 -3.857 -4.420 HO7 NK1 13 NK1 H7 H7 H 0 1 N N N 31.246 67.832 7.665 1.673 -1.544 -3.711 H7 NK1 14 NK1 H6 H6 H 0 1 N N N 31.286 64.940 6.513 1.816 -3.472 -1.316 H6 NK1 15 NK1 H5 H5 H 0 1 N N N 29.500 66.212 5.716 -0.487 -3.071 -2.218 H5 NK1 16 NK1 HO5 HO5 H 0 1 N N N 28.805 64.121 5.935 -0.885 -1.962 0.096 HO5 NK1 17 NK1 H41 1H4 H 0 1 N N N 28.937 67.738 7.482 -1.601 -0.931 -1.627 H41 NK1 18 NK1 H42 2H4 H 0 1 N N N 27.538 66.595 7.186 -0.446 -0.740 -2.945 H42 NK1 19 NK1 H31 1H3 H 0 1 N N N 27.841 67.030 9.563 -0.302 1.111 -1.332 H31 NK1 20 NK1 H32 2H3 H 0 1 N N N 28.210 65.290 9.121 0.000 -0.000 -0.000 H32 NK1 21 NK1 H21 1H2 H 0 1 N N N 30.267 67.469 9.652 1.790 0.344 -2.470 H21 NK1 22 NK1 H22 2H2 H 0 1 N N N 29.781 66.166 10.799 2.100 1.073 -0.892 H22 NK1 23 NK1 H91 1H9 H 0 1 N N N 32.639 66.812 10.015 4.801 -1.425 -1.485 H91 NK1 24 NK1 H92 2H9 H 0 1 N N N 33.433 65.322 9.504 3.918 -0.249 -2.487 H92 NK1 25 NK1 H8 H8 H 0 1 N N N 33.576 67.682 7.998 4.059 -2.125 -4.014 H8 NK1 26 NK1 HO8 HO8 H 0 1 N N N 34.095 66.241 6.286 3.876 -3.630 -1.646 HO8 NK1 27 # 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 NK1 O7 C7 SING N N 1 NK1 O7 HO7 SING N N 2 NK1 C7 C6 SING N N 3 NK1 C7 C8 SING N N 4 NK1 C7 H7 SING N N 5 NK1 C6 C5 SING N N 6 NK1 C6 S1 SING N N 7 NK1 C6 H6 SING N N 8 NK1 C5 O5 SING N N 9 NK1 C5 C4 SING N N 10 NK1 C5 H5 SING N N 11 NK1 O5 HO5 SING N N 12 NK1 C4 C3 SING N N 13 NK1 C4 H41 SING N N 14 NK1 C4 H42 SING N N 15 NK1 C3 C2 SING N N 16 NK1 C3 H31 SING N N 17 NK1 C3 H32 SING N N 18 NK1 C2 S1 SING N N 19 NK1 C2 H21 SING N N 20 NK1 C2 H22 SING N N 21 NK1 S1 C9 SING N N 22 NK1 C9 C8 SING N N 23 NK1 C9 H91 SING N N 24 NK1 C9 H92 SING N N 25 NK1 C8 O8 SING N N 26 NK1 C8 H8 SING N N 27 NK1 O8 HO8 SING N N 28 # 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 NK1 SMILES ACDLabs 10.04 "OC1CCC[S+]2C1C(O)C(O)C2" NK1 SMILES_CANONICAL CACTVS 3.341 "O[C@H]1CCC[S@+]2C[C@@H](O)[C@@H](O)[C@H]12" NK1 SMILES CACTVS 3.341 "O[CH]1CCC[S+]2C[CH](O)[CH](O)[CH]12" NK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H]([C@H]2[C@@H]([C@@H](C[S@+]2C1)O)O)O" NK1 SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(C2C(C(C[S+]2C1)O)O)O" NK1 InChI InChI 1.03 "InChI=1S/C8H15O3S/c9-5-2-1-3-12-4-6(10)7(11)8(5)12/h5-11H,1-4H2/q+1/t5-,6+,7+,8-,12+/m0/s1" NK1 InChIKey InChI 1.03 YXHBFMXISHCSIQ-OZFRBSTCSA-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 NK1 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2S,8S,8aS)-1,2,8-trihydroxyoctahydrothieno[1,2-a]thiopyranium (non-preferred name)" NK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S,4R,8S,8aS)-1,2,3,5,6,7,8,8a-octahydrothieno[1,2-a]thiopyran-4-ium-1,2,8-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 NK1 "Create component" 2007-03-08 RCSB NK1 "Modify descriptor" 2011-06-04 RCSB #