data_2H3 # _chem_comp.id 2H3 _chem_comp.name "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms scyllo-inositol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 180.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2H3 _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 4N54 _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 2H3 O3 O3 O 0 1 N N N 3.634 11.941 64.546 -0.727 -2.701 0.222 O3 2H3 1 2H3 C3 C3 C 0 1 N N N 2.604 11.056 64.315 -0.379 -1.400 -0.255 C3 2H3 2 2H3 C4 C4 C 0 1 N N N 3.115 9.643 64.255 -1.399 -0.380 0.255 C4 2H3 3 2H3 O4 O4 O 0 1 N N N 3.906 9.488 63.143 -2.700 -0.729 -0.221 O4 2H3 4 2H3 C5 C5 C 0 1 N N N 1.984 8.674 64.068 -1.027 1.013 -0.255 C5 2H3 5 2H3 O5 O5 O 0 1 N N N 2.442 7.390 64.002 -1.980 1.966 0.221 O5 2H3 6 2H3 C6 C6 C 0 1 N N N 0.997 8.809 65.179 0.367 1.388 0.255 C6 2H3 7 2H3 O6 O6 O 0 1 N N N -0.027 7.927 65.017 0.715 2.689 -0.222 O6 2H3 8 2H3 C1 C1 C 0 1 N N N 0.406 10.172 65.236 1.387 0.368 -0.255 C1 2H3 9 2H3 O1 O1 O 0 1 N N N -0.332 10.252 66.386 2.688 0.717 0.221 O1 2H3 10 2H3 C2 C2 C 0 1 N N N 1.579 11.300 65.372 1.015 -1.026 0.255 C2 2H3 11 2H3 O2 O2 O 0 1 N N N 1.077 12.563 65.231 1.968 -1.978 -0.221 O2 2H3 12 2H3 H1 H1 H 0 1 N N N 3.290 12.826 64.580 -1.600 -3.004 -0.063 H1 2H3 13 2H3 H2 H2 H 0 1 N N N 2.142 11.283 63.343 -0.379 -1.400 -1.345 H2 2H3 14 2H3 H3 H3 H 0 1 N N N 3.661 9.405 65.180 -1.399 -0.380 1.345 H3 2H3 15 2H3 H4 H4 H 0 1 N N N 4.648 10.078 63.197 -3.399 -0.125 0.064 H4 2H3 16 2H3 H5 H5 H 0 1 N N N 1.473 8.932 63.129 -1.027 1.013 -1.345 H5 2H3 17 2H3 H6 H6 H 0 1 N N N 1.709 6.797 63.884 -1.806 2.873 -0.064 H6 2H3 18 2H3 H7 H7 H 0 1 N N N 1.517 8.616 66.129 0.367 1.388 1.345 H7 2H3 19 2H3 H8 H8 H 0 1 N N N -0.646 8.025 65.731 1.587 2.992 0.063 H8 2H3 20 2H3 H9 H9 H 0 1 N N N -0.187 10.381 64.333 1.387 0.368 -1.345 H9 2H3 21 2H3 H10 H10 H 0 1 N N N -0.724 11.115 66.452 3.387 0.113 -0.064 H10 2H3 22 2H3 H11 H11 H 0 1 N N N 2.045 11.171 66.360 1.015 -1.025 1.345 H11 2H3 23 2H3 H12 H12 H 0 1 N N N 0.424 12.722 65.903 2.875 -1.803 0.064 H12 2H3 24 # # 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 2H3 O4 C4 SING N N 1 2H3 O5 C5 SING N N 2 2H3 C5 C4 SING N N 3 2H3 C5 C6 SING N N 4 2H3 C4 C3 SING N N 5 2H3 C3 O3 SING N N 6 2H3 C3 C2 SING N N 7 2H3 O6 C6 SING N N 8 2H3 C6 C1 SING N N 9 2H3 O2 C2 SING N N 10 2H3 C1 C2 SING N N 11 2H3 C1 O1 SING N N 12 2H3 O3 H1 SING N N 13 2H3 C3 H2 SING N N 14 2H3 C4 H3 SING N N 15 2H3 O4 H4 SING N N 16 2H3 C5 H5 SING N N 17 2H3 O5 H6 SING N N 18 2H3 C6 H7 SING N N 19 2H3 O6 H8 SING N N 20 2H3 C1 H9 SING N N 21 2H3 O1 H10 SING N N 22 2H3 C2 H11 SING N N 23 2H3 O2 H12 SING N N 24 # # 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 2H3 SMILES ACDLabs 12.01 "OC1C(O)C(O)C(O)C(O)C1O" 2H3 InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-" 2H3 InChIKey InChI 1.03 CDAISMWEOUEBRE-CDRYSYESSA-N 2H3 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" 2H3 SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O" 2H3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1(C(C(C(C(C1O)O)O)O)O)O" 2H3 SMILES "OpenEye OEToolkits" 1.7.6 "C1(C(C(C(C(C1O)O)O)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 2H3 "SYSTEMATIC NAME" ACDLabs 12.01 "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol" 2H3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "cyclohexane-1,2,3,4,5,6-hexol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2H3 "Create component" 2013-10-18 RCSB 2H3 "Initial release" 2015-04-15 RCSB 2H3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2H3 _pdbx_chem_comp_synonyms.name scyllo-inositol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##