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 
# 
