data_3MF # _chem_comp.id 3MF _chem_comp.name "3-O-METHYLFRUCTOSE IN LINEAR FORM" _chem_comp.type SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 194.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3MF _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 1XYC _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 3MF C1 C1 C 0 1 N N N 16.170 -4.195 -33.414 -0.816 1.042 2.641 C1 3MF 1 3MF C2 C2 C 0 1 N N N 16.218 -5.092 -34.648 -0.112 -0.062 1.897 C2 3MF 2 3MF C3 C3 C 0 1 N N S 17.588 -5.410 -35.345 0.478 0.203 0.536 C3 3MF 3 3MF C4 C4 C 0 1 N N R 17.310 -5.979 -36.777 -0.568 -0.086 -0.540 C4 3MF 4 3MF C5 C5 C 0 1 N N R 18.562 -5.958 -37.670 0.047 0.133 -1.923 C5 3MF 5 3MF C6 C6 C 0 1 N N N 18.418 -6.616 -39.061 -0.988 -0.191 -3.000 C6 3MF 6 3MF C7 C7 C 0 1 N N N 19.130 -5.967 -33.493 2.749 0.065 0.838 C7 3MF 7 3MF O1 O1 O 0 1 N N N 14.829 -4.000 -33.052 -1.286 0.546 3.897 O1 3MF 8 3MF O2 O2 O 0 1 N N N 15.199 -5.665 -34.935 -0.022 -1.161 2.390 O2 3MF 9 3MF O3 O3 O 0 1 N N N 18.313 -6.383 -34.581 1.613 -0.642 0.337 O3 3MF 10 3MF O4 O4 O 0 1 N N N 16.829 -7.305 -36.694 -1.008 -1.440 -0.424 O4 3MF 11 3MF O5 O5 O 0 1 N N N 18.984 -4.628 -37.843 0.457 1.496 -2.051 O5 3MF 12 3MF O6 O6 O 0 1 N N N 17.132 -7.096 -39.345 -0.412 0.014 -4.292 O6 3MF 13 3MF H11 1H1 H 0 1 N N N 16.785 -4.592 -32.573 -0.122 1.865 2.812 H11 3MF 14 3MF H12 2H1 H 0 1 N N N 16.715 -3.234 -33.563 -1.662 1.396 2.051 H12 3MF 15 3MF H3 H3 H 0 1 N N N 18.193 -4.476 -35.414 0.787 1.246 0.472 H3 3MF 16 3MF H4 H4 H 0 1 N N N 16.541 -5.316 -37.240 -1.418 0.584 -0.410 H4 3MF 17 3MF H5 H5 H 0 1 N N N 19.309 -6.581 -37.125 0.913 -0.518 -2.043 H5 3MF 18 3MF H61 1H6 H 0 1 N N N 18.756 -5.915 -39.859 -1.300 -1.230 -2.903 H61 3MF 19 3MF H62 2H6 H 0 1 N N N 19.172 -7.427 -39.187 -1.853 0.461 -2.881 H62 3MF 20 3MF H71 1H7 H 0 1 N N N 19.693 -6.723 -32.898 3.630 -0.572 0.777 H71 3MF 21 3MF H72 2H7 H 0 1 N N N 19.850 -5.202 -33.865 2.909 0.964 0.243 H72 3MF 22 3MF H73 3H7 H 0 1 N N N 18.505 -5.363 -32.793 2.573 0.344 1.878 H73 3MF 23 3MF HO1 HO1 H 0 1 N N N 14.799 -3.441 -32.283 -1.729 1.283 4.340 HO1 3MF 24 3MF HO4 HO4 H 0 1 N N N 16.660 -7.650 -37.562 -0.229 -1.999 -0.545 HO4 3MF 25 3MF HO5 HO5 H 0 1 N N N 19.757 -4.615 -38.394 -0.335 2.038 -1.939 HO5 3MF 26 3MF HO6 HO6 H 0 1 N N N 17.043 -7.500 -40.200 -1.097 -0.201 -4.941 HO6 3MF 27 # 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 3MF C1 C2 SING N N 1 3MF C1 O1 SING N N 2 3MF C1 H11 SING N N 3 3MF C1 H12 SING N N 4 3MF C2 C3 SING N N 5 3MF C2 O2 DOUB N N 6 3MF C3 C4 SING N N 7 3MF C3 O3 SING N N 8 3MF C3 H3 SING N N 9 3MF C4 C5 SING N N 10 3MF C4 O4 SING N N 11 3MF C4 H4 SING N N 12 3MF C5 C6 SING N N 13 3MF C5 O5 SING N N 14 3MF C5 H5 SING N N 15 3MF C6 O6 SING N N 16 3MF C6 H61 SING N N 17 3MF C6 H62 SING N N 18 3MF C7 O3 SING N N 19 3MF C7 H71 SING N N 20 3MF C7 H72 SING N N 21 3MF C7 H73 SING N N 22 3MF O1 HO1 SING N N 23 3MF O4 HO4 SING N N 24 3MF O5 HO5 SING N N 25 3MF 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 3MF SMILES ACDLabs 10.04 "O=C(C(OC)C(O)C(O)CO)CO" 3MF SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]([C@H](O)[C@H](O)CO)C(=O)CO" 3MF SMILES CACTVS 3.341 "CO[CH]([CH](O)[CH](O)CO)C(=O)CO" 3MF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO" 3MF SMILES "OpenEye OEToolkits" 1.5.0 "COC(C(C(CO)O)O)C(=O)CO" 3MF InChI InChI 1.03 "InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3/t4-,6-,7-/m1/s1" 3MF InChIKey InChI 1.03 OFSVCCCZZQKHKQ-QPPQHZFASA-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 3MF "SYSTEMATIC NAME" ACDLabs 10.04 3-O-methyl-D-fructose 3MF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-methoxy-hexan-2-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 3MF "Create component" 1999-07-08 RCSB 3MF "Modify descriptor" 2011-06-04 RCSB #