data_I1N # _chem_comp.id I1N _chem_comp.name "(2S,3R,4R,5S,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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-09 _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 178.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I1N _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2IBN _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 I1N C1 C1 C 0 1 N N N 6.879 25.198 29.158 1.992 -0.192 -0.764 C1 I1N 1 I1N C2 C2 C 0 1 N N S 7.781 25.679 28.016 2.848 -0.173 -2.020 C2 I1N 2 I1N C3 C3 C 0 1 N N S 9.235 26.081 28.490 2.193 -1.016 -3.115 C3 I1N 3 I1N C4 C4 C 0 1 N N N 9.170 27.114 29.620 0.738 -0.596 -3.376 C4 I1N 4 I1N C5 C5 C 0 1 N N R 8.435 26.538 30.831 -0.116 -0.557 -2.095 C5 I1N 5 I1N C6 C6 C 0 1 N N S 6.978 26.055 30.464 0.535 0.202 -0.935 C6 I1N 6 I1N O1 O1 O 0 1 N N N 6.073 24.241 28.982 2.455 -0.458 0.344 O1 I1N 7 I1N O2 O2 O 0 1 N N N 7.027 26.803 27.583 4.145 -0.669 -1.748 O2 I1N 8 I1N O3 O3 O 0 1 N N N 10.055 26.661 27.451 2.237 -2.390 -2.730 O3 I1N 9 I1N O4 O4 O 0 1 N N N 10.479 27.633 29.978 0.715 0.676 -4.018 O4 I1N 10 I1N O5 O5 O 0 1 N N N 8.437 27.586 31.816 -0.419 -1.885 -1.672 O5 I1N 11 I1N O6 O6 O 0 1 N N N 6.400 25.372 31.549 0.508 1.596 -1.192 O6 I1N 12 I1N H2 H2 H 0 1 N N N 7.988 24.920 27.248 2.951 0.869 -2.340 H2 I1N 13 I1N H3 H3 H 0 1 N N N 9.690 25.134 28.815 2.784 -0.926 -4.033 H3 I1N 14 I1N H4 H4 H 0 1 N N N 8.596 27.975 29.247 0.288 -1.318 -4.069 H4 I1N 15 I1N H5 H5 H 0 1 N N N 8.933 25.635 31.214 -1.071 -0.072 -2.333 H5 I1N 16 I1N H6 H6 H 0 1 N N N 6.411 26.973 30.250 0.006 0.006 0.004 H6 I1N 17 I1N HO2 HO2 H 0 1 N N N 6.859 27.376 28.322 4.372 -1.283 -2.467 HO2 I1N 18 I1N HO3 HO3 H 0 1 N N N 9.532 26.788 26.668 1.795 -2.886 -3.435 HO3 I1N 19 I1N HO4 HO4 H 0 1 N N N 11.001 27.746 29.192 1.242 0.586 -4.827 HO4 I1N 20 I1N HO5 HO5 H 0 1 N N N 8.437 27.204 32.686 -1.051 -2.240 -2.316 HO5 I1N 21 I1N HO6 HO6 H 0 1 N N N 6.270 24.460 31.317 0.982 1.740 -2.028 HO6 I1N 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 I1N C1 C2 SING N N 1 I1N C1 C6 SING N N 2 I1N C1 O1 DOUB N N 3 I1N C2 C3 SING N N 4 I1N C2 O2 SING N N 5 I1N C2 H2 SING N N 6 I1N C3 C4 SING N N 7 I1N C3 O3 SING N N 8 I1N C3 H3 SING N N 9 I1N C4 C5 SING N N 10 I1N C4 O4 SING N N 11 I1N C4 H4 SING N N 12 I1N C5 C6 SING N N 13 I1N C5 O5 SING N N 14 I1N C5 H5 SING N N 15 I1N C6 O6 SING N N 16 I1N C6 H6 SING N N 17 I1N O2 HO2 SING N N 18 I1N O3 HO3 SING N N 19 I1N O4 HO4 SING N N 20 I1N O5 HO5 SING N N 21 I1N 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 I1N SMILES ACDLabs 10.04 "O=C1C(O)C(O)C(O)C(O)C1O" I1N SMILES_CANONICAL CACTVS 3.341 "O[C@H]1[C@H](O)[C@H](O)C(=O)[C@@H](O)[C@@H]1O" I1N SMILES CACTVS 3.341 "O[CH]1[CH](O)[CH](O)C(=O)[CH](O)[CH]1O" I1N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1([C@@H]([C@@H](C(=O)[C@H]([C@@H]1O)O)O)O)O" I1N SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(C(=O)C(C1O)O)O)O)O" I1N 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-/m0/s1" I1N InChIKey InChI 1.03 VYEGBDHSGHXOGT-REJXVDBHSA-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 I1N "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexanone" I1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,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 I1N "Create component" 2006-10-09 EBI I1N "Modify descriptor" 2011-06-04 RCSB #