data_RSG # _chem_comp.id RSG _chem_comp.name "(3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-04 _chem_comp.pdbx_modified_date 2011-09-16 _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 130.142 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RSG _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 3RSO _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 RSG C1 C1 C 0 1 N N S -1.433 78.837 -78.780 -1.335 0.647 -0.414 C1 RSG 1 RSG O1 O1 O 0 1 N N N -3.487 78.526 -77.752 -0.704 -1.479 0.368 O1 RSG 2 RSG C2 C2 C 0 1 N N R -1.177 77.947 -77.569 0.091 0.373 -0.940 C2 RSG 3 RSG O2 O2 O 0 1 N N N -2.503 78.380 -75.629 1.536 -0.854 0.536 O2 RSG 4 RSG C3 C3 C 0 1 N N S -2.567 77.759 -76.936 0.440 -1.029 -0.380 C3 RSG 5 RSG O3 O3 O 0 1 N N N -1.257 80.207 -78.413 -1.297 1.408 0.794 O3 RSG 6 RSG C4 C4 C 0 1 N N N -2.905 78.570 -79.063 -1.860 -0.788 -0.149 C4 RSG 7 RSG C5 C5 C 0 1 N N N -1.126 78.305 -75.228 2.230 0.353 0.159 C5 RSG 8 RSG C6 C6 C 0 1 N N N -0.375 78.679 -76.498 1.085 1.322 -0.232 C6 RSG 9 RSG H1 H1 H 0 1 N N N -0.767 78.640 -79.633 -1.939 1.149 -1.170 H1 RSG 10 RSG H2 H2 H 0 1 N N N -0.648 77.034 -77.879 0.154 0.422 -2.027 H2 RSG 11 RSG H3 H3 H 0 1 N N N -2.872 76.705 -76.866 0.689 -1.725 -1.181 H3 RSG 12 RSG HO3 HO3 H 0 1 N N N -0.338 80.373 -78.237 -2.169 1.605 1.163 HO3 RSG 13 RSG H4 H4 H 0 1 N N N -3.351 79.366 -79.678 -2.660 -0.773 0.590 H4 RSG 14 RSG H4A H4A H 0 1 N N N -3.049 77.622 -79.603 -2.200 -1.249 -1.076 H4A RSG 15 RSG H5 H5 H 0 1 N N N -0.904 79.001 -74.406 2.797 0.749 1.001 H5 RSG 16 RSG H5A H5A H 0 1 N N N -0.859 77.296 -74.881 2.886 0.168 -0.692 H5A RSG 17 RSG H6 H6 H 0 1 N N N 0.674 78.348 -76.470 1.442 2.092 -0.916 H6 RSG 18 RSG H6A H6A H 0 1 N N N -0.361 79.766 -76.664 0.633 1.768 0.654 H6A RSG 19 # 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 RSG C4 C1 SING N N 1 RSG C1 O3 SING N N 2 RSG C1 C2 SING N N 3 RSG C1 H1 SING N N 4 RSG C4 O1 SING N N 5 RSG O1 C3 SING N N 6 RSG C2 C3 SING N N 7 RSG C2 C6 SING N N 8 RSG C2 H2 SING N N 9 RSG C3 O2 SING N N 10 RSG O2 C5 SING N N 11 RSG C3 H3 SING N N 12 RSG O3 HO3 SING N N 13 RSG C4 H4 SING N N 14 RSG C4 H4A SING N N 15 RSG C6 C5 SING N N 16 RSG C5 H5 SING N N 17 RSG C5 H5A SING N N 18 RSG C6 H6 SING N N 19 RSG C6 H6A SING N N 20 # 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 RSG SMILES ACDLabs 12.01 OC1COC2OCCC12 RSG SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1CO[C@@H]2OCC[C@H]12" RSG SMILES CACTVS 3.370 "O[CH]1CO[CH]2OCC[CH]12" RSG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1CO[C@@H]2[C@H]1[C@@H](CO2)O" RSG SMILES "OpenEye OEToolkits" 1.7.2 "C1COC2C1C(CO2)O" RSG InChI InChI 1.03 "InChI=1S/C6H10O3/c7-5-3-9-6-4(5)1-2-8-6/h4-7H,1-3H2/t4-,5-,6+/m1/s1" RSG InChIKey InChI 1.03 RCDXYCHYMULCDZ-PBXRRBTRSA-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 RSG "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol" RSG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RSG "Create component" 2011-05-04 RCSB RSG "Modify descriptor" 2011-06-04 RCSB #