data_ISE # _chem_comp.id ISE _chem_comp.name "(2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Inosose; Myo-inosose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-08 _chem_comp.pdbx_modified_date 2020-05-27 _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 178.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ISE _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 3NT5 _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 ISE C1 C1 C 0 1 N N S -36.532 36.833 18.277 -1.229 0.831 0.413 C1 ISE 1 ISE O1 O1 O 0 1 N N N -36.353 37.071 19.694 -2.257 1.667 -0.123 O1 ISE 2 ISE C2 C2 C 0 1 N N N -38.018 36.687 17.913 0.124 1.438 0.116 C2 ISE 3 ISE O2 O2 O 0 1 N N N -38.920 36.940 18.693 0.217 2.550 -0.345 O2 ISE 4 ISE C3 C3 C 0 1 N N R -38.292 36.021 16.577 1.359 0.616 0.413 C3 ISE 5 ISE O3 O3 O 0 1 N N N -39.685 35.683 16.428 2.512 1.272 -0.118 O3 ISE 6 ISE C4 C4 C 0 1 N N S -37.428 34.754 16.524 1.197 -0.760 -0.241 C4 ISE 7 ISE O4 O4 O 0 1 N N N -37.827 33.900 15.457 2.295 -1.597 0.130 O4 ISE 8 ISE C5 C5 C 0 1 N N R -35.958 35.175 16.433 -0.112 -1.396 0.229 C5 ISE 9 ISE O5 O5 O 0 1 N N N -35.105 34.078 16.089 -0.221 -2.714 -0.313 O5 ISE 10 ISE C6 C6 C 0 1 N N R -35.611 35.653 17.847 -1.300 -0.554 -0.238 C6 ISE 11 ISE O6 O6 O 0 1 N N N -34.227 36.041 17.902 -2.519 -1.200 0.135 O6 ISE 12 ISE H1 H1 H 0 1 N N N -36.213 37.705 17.687 -1.360 0.736 1.491 H1 ISE 13 ISE HO1 HO1 H 0 1 N N N -37.202 37.155 20.111 -2.267 2.562 0.242 HO1 ISE 14 ISE H3 H3 H 0 1 N N N -38.045 36.709 15.755 1.470 0.498 1.491 H3 ISE 15 ISE HO3 HO3 H 0 1 N N N -40.165 35.969 17.197 2.664 2.155 0.245 HO3 ISE 16 ISE H4 H4 H 0 1 N N N -37.566 34.161 17.440 1.177 -0.647 -1.325 H4 ISE 17 ISE HO4 HO4 H 0 1 N N N -37.277 33.126 15.448 3.159 -1.253 -0.137 HO4 ISE 18 ISE H5 H5 H 0 1 N N N -35.814 35.939 15.655 -0.116 -1.452 1.318 H5 ISE 19 ISE HO5 HO5 H 0 1 N N N -34.205 34.379 16.043 -1.029 -3.179 -0.055 HO5 ISE 20 ISE H6 H6 H 0 1 N N N -35.778 34.825 18.551 -1.264 -0.444 -1.322 H6 ISE 21 ISE HO6 HO6 H 0 1 N N N -33.682 35.310 17.637 -3.316 -0.721 -0.131 HO6 ISE 22 # 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 ISE C6 C1 SING N N 1 ISE C2 C1 SING N N 2 ISE C1 O1 SING N N 3 ISE C1 H1 SING N N 4 ISE O1 HO1 SING N N 5 ISE C3 C2 SING N N 6 ISE C2 O2 DOUB N N 7 ISE O3 C3 SING N N 8 ISE C4 C3 SING N N 9 ISE C3 H3 SING N N 10 ISE O3 HO3 SING N N 11 ISE O4 C4 SING N N 12 ISE C5 C4 SING N N 13 ISE C4 H4 SING N N 14 ISE O4 HO4 SING N N 15 ISE O5 C5 SING N N 16 ISE C5 C6 SING N N 17 ISE C5 H5 SING N N 18 ISE O5 HO5 SING N N 19 ISE C6 O6 SING N N 20 ISE C6 H6 SING N N 21 ISE O6 HO6 SING N N 22 # 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 ISE SMILES ACDLabs 12.01 "O=C1C(O)C(O)C(O)C(O)C1O" ISE SMILES_CANONICAL CACTVS 3.370 "O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O" ISE SMILES CACTVS 3.370 "O[CH]1[CH](O)[CH](O)C(=O)[CH](O)[CH]1O" ISE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[C@H]1([C@H](C(=O)[C@H]([C@@H](C1O)O)O)O)O" ISE SMILES "OpenEye OEToolkits" 1.7.0 "C1(C(C(C(=O)C(C1O)O)O)O)O" ISE InChI InChI 1.03 "InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5-" ISE InChIKey InChI 1.03 VYEGBDHSGHXOGT-HYFGLKJPSA-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 ISE "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexanone" ISE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ISE "Create component" 2010-07-08 RCSB ISE "Modify descriptor" 2011-06-04 RCSB ISE "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 ISE Inosose ? ? 2 ISE Myo-inosose ? ? #