data_7D1 # _chem_comp.id 7D1 _chem_comp.name "1,5-anhydro-2-deoxy-D-arabino-hexitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2~{R},3~{S},4~{R})-2-(hydroxymethyl)oxane-3,4-diol; 1,2-dideoxy-D-mannopyranose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-07 _chem_comp.pdbx_modified_date 2020-07-17 _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 148.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7D1 _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 5M17 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 7D1 "(2~{R},3~{S},4~{R})-2-(hydroxymethyl)oxane-3,4-diol" PDB ? 2 7D1 "1,2-dideoxy-D-mannopyranose" PDB ? # # 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 7D1 O4 O4 O 0 1 N N N 1.401 23.987 4.008 0.344 2.113 0.261 O4 7D1 1 7D1 C4 C4 C 0 1 N N S 2.754 24.444 4.146 0.387 0.776 -0.241 C4 7D1 2 7D1 C5 C5 C 0 1 N N R 3.322 24.741 2.755 -0.859 0.016 0.221 C5 7D1 3 7D1 C6 C6 C 0 1 N N N 2.651 25.896 2.022 -2.108 0.682 -0.361 C6 7D1 4 7D1 O6 O6 O 0 1 N N N 2.862 27.130 2.733 -3.275 0.045 0.161 O6 7D1 5 7D1 C3 C3 C 0 1 N N R 3.569 23.349 4.790 1.635 0.068 0.295 C3 7D1 6 7D1 O3 O3 O 0 1 N N N 3.107 23.140 6.144 2.805 0.728 -0.191 O3 7D1 7 7D1 C2 C2 C 0 1 N N N 5.040 23.733 4.791 1.630 -1.387 -0.185 C2 7D1 8 7D1 C1 C1 C 0 1 N N N 5.500 24.055 3.384 0.335 -2.063 0.274 C1 7D1 9 7D1 O5 O5 O 0 1 N N N 4.704 25.115 2.862 -0.786 -1.337 -0.234 O5 7D1 10 7D1 H1 H1 H 0 1 N N N 1.040 23.800 4.867 1.107 2.652 0.010 H1 7D1 11 7D1 H2 H2 H 0 1 N N N 2.799 25.354 4.763 0.420 0.796 -1.330 H2 7D1 12 7D1 H3 H3 H 0 1 N N N 3.229 23.834 2.140 -0.912 0.031 1.309 H3 7D1 13 7D1 H4 H4 H 0 1 N N N 1.571 25.700 1.948 -2.117 1.737 -0.087 H4 7D1 14 7D1 H5 H5 H 0 1 N N N 3.078 25.982 1.012 -2.098 0.588 -1.447 H5 7D1 15 7D1 H6 H6 H 0 1 N N N 2.439 27.841 2.266 -4.106 0.417 -0.165 H6 7D1 16 7D1 H7 H7 H 0 1 N N N 3.445 22.424 4.208 1.628 0.091 1.385 H7 7D1 17 7D1 H8 H8 H 0 1 N N N 3.619 22.451 6.551 3.634 0.331 0.110 H8 7D1 18 7D1 H9 H9 H 0 1 N N N 5.634 22.894 5.184 1.687 -1.411 -1.274 H9 7D1 19 7D1 H10 H10 H 0 1 N N N 5.184 24.616 5.431 2.486 -1.913 0.236 H10 7D1 20 7D1 H11 H11 H 0 1 N N N 5.390 23.164 2.748 0.307 -3.086 -0.102 H11 7D1 21 7D1 H12 H12 H 0 1 N N N 6.556 24.363 3.404 0.298 -2.075 1.363 H12 7D1 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 7D1 C6 O6 SING N N 1 7D1 C6 C5 SING N N 2 7D1 C5 O5 SING N N 3 7D1 C5 C4 SING N N 4 7D1 O5 C1 SING N N 5 7D1 C1 C2 SING N N 6 7D1 O4 C4 SING N N 7 7D1 C4 C3 SING N N 8 7D1 C3 C2 SING N N 9 7D1 C3 O3 SING N N 10 7D1 O4 H1 SING N N 11 7D1 C4 H2 SING N N 12 7D1 C5 H3 SING N N 13 7D1 C6 H4 SING N N 14 7D1 C6 H5 SING N N 15 7D1 O6 H6 SING N N 16 7D1 C3 H7 SING N N 17 7D1 O3 H8 SING N N 18 7D1 C2 H9 SING N N 19 7D1 C2 H10 SING N N 20 7D1 C1 H11 SING N N 21 7D1 C1 H12 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 7D1 InChI InChI 1.03 "InChI=1S/C6H12O4/c7-3-5-6(9)4(8)1-2-10-5/h4-9H,1-3H2/t4-,5-,6+/m1/s1" 7D1 InChIKey InChI 1.03 QFHKFGOUFKUPNX-PBXRRBTRSA-N 7D1 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1OCC[C@@H](O)[C@@H]1O" 7D1 SMILES CACTVS 3.385 "OC[CH]1OCC[CH](O)[CH]1O" 7D1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CO[C@@H]([C@H]([C@@H]1O)O)CO" 7D1 SMILES "OpenEye OEToolkits" 2.0.6 "C1COC(C(C1O)O)CO" # _pdbx_chem_comp_identifier.comp_id 7D1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S},4~{R})-2-(hydroxymethyl)oxane-3,4-diol" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support 7D1 "CARBOHYDRATE ISOMER" D PDB ? 7D1 "CARBOHYDRATE RING" pyranose PDB ? 7D1 "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7D1 "Create component" 2016-10-07 RCSB 7D1 "Initial release" 2017-01-11 RCSB 7D1 "Other modification" 2020-07-03 RCSB 7D1 "Modify name" 2020-07-17 RCSB 7D1 "Modify synonyms" 2020-07-17 RCSB 7D1 "Modify internal type" 2020-07-17 RCSB 7D1 "Modify linking type" 2020-07-17 RCSB ##