data_3HD # _chem_comp.id 3HD _chem_comp.name "1,5-anhydro-3-O-methyl-D-mannitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-30 _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 178.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3HD _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 ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3HD _pdbx_chem_comp_synonyms.name 3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 3HD C1 C1 C 0 1 N N N 8.908 6.408 -2.748 -0.133 1.797 -0.780 C1 3HD 1 3HD C2 C2 C 0 1 N N R 7.705 6.647 -3.655 1.184 1.264 -0.211 C2 3HD 2 3HD O2 O2 O 0 1 N N N 7.010 7.810 -3.227 1.305 1.649 1.160 O2 3HD 3 3HD C3 C3 C 0 1 N N R 8.163 6.830 -5.098 1.192 -0.265 -0.317 C3 3HD 4 3HD O3 O3 O 0 1 N N N 7.053 7.189 -5.910 2.345 -0.786 0.347 O3 3HD 5 3HD CH3 CH3 C 0 1 N N N 6.125 6.117 -6.000 3.386 -0.859 -0.630 CH3 3HD 6 3HD C4 C4 C 0 1 N N R 9.223 7.923 -5.171 -0.076 -0.812 0.348 C4 3HD 7 3HD O4 O4 O 0 1 N N N 9.741 7.997 -6.492 -0.168 -2.222 0.131 O4 3HD 8 3HD C5 C5 C 0 1 N N R 10.355 7.624 -4.195 -1.297 -0.119 -0.261 C5 3HD 9 3HD O5 O5 O 0 1 N N N 9.835 7.490 -2.859 -1.228 1.285 -0.024 O5 3HD 10 3HD C6 C6 C 0 1 N N N 11.394 8.727 -4.160 -2.570 -0.681 0.377 C6 3HD 11 3HD O6 O6 O 0 1 N N N 12.046 8.858 -5.414 -3.714 -0.130 -0.278 O6 3HD 12 3HD H1 H1 H 0 1 N N N 9.392 5.424 -2.949 -0.135 2.886 -0.730 H1 3HD 13 3HD HC1 HC1 H 0 1 N N N 8.603 6.229 -1.691 -0.232 1.483 -1.819 HC1 3HD 14 3HD H2 H2 H 0 1 N N N 7.036 5.775 -3.599 2.019 1.674 -0.779 H2 3HD 15 3HD HO2 HO2 H 0 1 N Y N 6.855 7.760 -2.291 1.295 2.616 1.181 HO2 3HD 16 3HD H3 H3 H 0 1 N N N 8.592 5.885 -5.462 1.210 -0.558 -1.367 H3 3HD 17 3HD H31 H31 H 0 1 N N N 5.205 6.382 -5.458 4.291 -1.253 -0.167 H31 3HD 18 3HD H32 H32 H 0 1 N N N 6.566 5.212 -5.556 3.076 -1.517 -1.442 H32 3HD 19 3HD H33 H33 H 0 1 N N N 5.885 5.927 -7.057 3.584 0.137 -1.025 H33 3HD 20 3HD H4 H4 H 0 1 N N N 8.763 8.885 -4.901 -0.038 -0.610 1.419 H4 3HD 21 3HD HO4 HO4 H 0 1 N Y N 9.023 8.014 -7.114 -0.981 -2.519 0.562 HO4 3HD 22 3HD H5 H5 H 0 1 N N N 10.824 6.692 -4.543 -1.318 -0.305 -1.335 H5 3HD 23 3HD H61 H61 H 0 1 N N N 12.147 8.473 -3.400 -2.580 -1.766 0.274 H61 3HD 24 3HD H62 H62 H 0 1 N N N 10.897 9.677 -3.916 -2.593 -0.416 1.434 H62 3HD 25 3HD HO6 HO6 H 0 1 N Y N 11.397 8.887 -6.107 -4.492 -0.509 0.154 HO6 3HD 26 # # 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 3HD C1 C2 SING N N 1 3HD C1 O5 SING N N 2 3HD C1 H1 SING N N 3 3HD C1 HC1 SING N N 4 3HD C2 O2 SING N N 5 3HD C2 C3 SING N N 6 3HD C2 H2 SING N N 7 3HD O2 HO2 SING N N 8 3HD C3 O3 SING N N 9 3HD C3 C4 SING N N 10 3HD C3 H3 SING N N 11 3HD O3 CH3 SING N N 12 3HD CH3 H31 SING N N 13 3HD CH3 H32 SING N N 14 3HD CH3 H33 SING N N 15 3HD C4 O4 SING N N 16 3HD C4 C5 SING N N 17 3HD C4 H4 SING N N 18 3HD O4 HO4 SING N N 19 3HD C5 O5 SING N N 20 3HD C5 C6 SING N N 21 3HD C5 H5 SING N N 22 3HD C6 O6 SING N N 23 3HD C6 H61 SING N N 24 3HD C6 H62 SING N N 25 3HD O6 HO6 SING N N 26 # # 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 3HD SMILES ACDLabs 10.04 "O(C)C1C(O)C(OCC1O)CO" 3HD SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1[C@H](O)CO[C@H](CO)[C@H]1O" 3HD SMILES CACTVS 3.341 "CO[CH]1[CH](O)CO[CH](CO)[CH]1O" 3HD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO[C@@H]1[C@@H](CO[C@@H]([C@H]1O)CO)O" 3HD SMILES "OpenEye OEToolkits" 1.5.0 "COC1C(COC(C1O)CO)O" 3HD InChI InChI 1.03 "InChI=1S/C7H14O5/c1-11-7-4(9)3-12-5(2-8)6(7)10/h4-10H,2-3H2,1H3/t4-,5-,6-,7-/m1/s1" 3HD InChIKey InChI 1.03 GWYGLRYBQUSWAT-DBRKOABJSA-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 3HD "SYSTEMATIC NAME" ACDLabs 10.04 "1,5-anhydro-3-O-methyl-D-mannitol" 3HD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-oxane-3,5-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 3HD "CARBOHYDRATE ISOMER" D PDB ? 3HD "CARBOHYDRATE RING" pyranose PDB ? 3HD "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 3HD "Create component" 2006-06-30 RCSB 3HD "Modify descriptor" 2011-06-04 RCSB 3HD "Other modification" 2020-07-03 RCSB 3HD "Modify name" 2020-07-17 RCSB 3HD "Modify synonyms" 2020-07-17 RCSB 3HD "Modify internal type" 2020-07-17 RCSB 3HD "Modify linking type" 2020-07-17 RCSB 3HD "Modify leaving atom flag" 2020-07-17 RCSB ##