data_FKD
# 
_chem_comp.id                                    FKD 
_chem_comp.name                                  "2,6-ANHYDRO-3-DEOXY-3-FLUORO-L-ARABINO-D-GALACTO-NONONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 F O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-KETO-3-DEOXY-D-GLYCERO-D-GALACTO-3-FLUORONONONIC ACID; 2,6-ANHYDRO-3-DEOXY-3-FLUORONONONIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        270.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FKD 
_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        2AGS 
_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 
FKD O1B O1B O 0 1 N N N 27.800 -3.454 9.800  -2.915 2.831  -0.666 O1B FKD 1  
FKD C1  C1  C 0 1 N N N 27.155 -3.979 8.840  -1.827 2.288  -0.098 C1  FKD 2  
FKD O1A O1A O 0 1 N N N 27.292 -5.180 8.505  -1.214 2.902  0.744  O1A FKD 3  
FKD C2  C2  C 0 1 N N R 26.245 -3.168 7.930  -1.369 0.913  -0.509 C2  FKD 4  
FKD C3  C3  C 0 1 N N R 25.676 -2.023 8.769  -2.433 -0.115 -0.117 C3  FKD 5  
FKD F1  F1  F 0 1 N N N 25.349 -2.337 10.045 -2.604 -0.104 1.272  F1  FKD 6  
FKD C4  C4  C 0 1 N N R 24.434 -1.461 8.094  -1.975 -1.506 -0.569 C4  FKD 7  
FKD O4  O4  O 0 1 N N N 23.972 -0.321 8.796  -2.885 -2.493 -0.080 O4  FKD 8  
FKD O6  O6  O 0 1 N N N 25.211 -4.149 7.727  -0.138 0.607  0.144  O6  FKD 9  
FKD C6  C6  C 0 1 N N S 24.007 -3.685 7.130  0.349  -0.616 -0.405 C6  FKD 10 
FKD C5  C5  C 0 1 N N R 23.376 -2.539 7.941  -0.575 -1.768 -0.002 C5  FKD 11 
FKD O5  O5  O 0 1 N N N 22.223 -2.021 7.294  -0.067 -2.995 -0.530 O5  FKD 12 
FKD C7  C7  C 0 1 N N R 23.060 -4.898 7.134  1.759  -0.885 0.126  C7  FKD 13 
FKD O7  O7  O 0 1 N N N 22.840 -5.366 8.475  1.703  -1.102 1.538  O7  FKD 14 
FKD C8  C8  C 0 1 N N R 23.663 -6.035 6.325  2.654  0.320  -0.169 C8  FKD 15 
FKD O8  O8  O 0 1 N N N 23.814 -5.591 4.987  2.710  0.537  -1.581 O8  FKD 16 
FKD C9  C9  C 0 1 N N N 22.724 -7.260 6.351  4.063  0.051  0.361  C9  FKD 17 
FKD O9  O9  O 0 1 N N N 21.473 -6.892 5.807  4.868  1.219  0.190  O9  FKD 18 
FKD H1B H1B H 0 1 N N N 27.696 -2.544 10.053 -3.209 3.714  -0.402 H1B FKD 19 
FKD H2  H2  H 0 1 N N N 26.697 -2.739 7.005  -1.222 0.888  -1.589 H2  FKD 20 
FKD H3  H3  H 0 1 N N N 26.507 -1.282 8.829  -3.377 0.134  -0.603 H3  FKD 21 
FKD H4  H4  H 0 1 N N N 24.688 -1.123 7.062  -1.943 -1.545 -1.657 H4  FKD 22 
FKD HO4 HO4 H 0 1 N N N 23.196 0.030  8.374  -3.753 -2.281 -0.451 HO4 FKD 23 
FKD H6  H6  H 0 1 N N N 24.199 -3.286 6.106  0.380  -0.539 -1.491 H6  FKD 24 
FKD H5  H5  H 0 1 N N N 23.042 -2.912 8.937  -0.627 -1.832 1.085  H5  FKD 25 
FKD HO5 HO5 H 0 1 N N N 21.561 -2.695 7.198  -0.681 -3.691 -0.260 HO5 FKD 26 
FKD H7  H7  H 0 1 N N N 22.091 -4.576 6.685  2.168  -1.770 -0.361 H7  FKD 27 
FKD HO7 HO7 H 0 1 N N N 22.255 -6.114 8.477  1.336  -0.297 1.930  HO7 FKD 28 
FKD H8  H8  H 0 1 N N N 24.647 -6.328 6.757  2.245  1.205  0.318  H8  FKD 29 
FKD HO8 HO8 H 0 1 N N N 24.190 -6.301 4.481  3.077  -0.268 -1.973 HO8 FKD 30 
FKD H91 1H9 H 0 1 N N N 23.166 -8.145 5.837  4.506  -0.780 -0.188 H91 FKD 31 
FKD H92 2H9 H 0 1 N N N 22.630 -7.701 7.370  4.011  -0.202 1.420  H92 FKD 32 
FKD HO9 HO9 H 0 1 N N N 20.895 -7.645 5.823  5.746  1.007  0.536  HO9 FKD 33 
# 
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 
FKD O1B C1  SING N N 1  
FKD O1B H1B SING N N 2  
FKD C1  O1A DOUB N N 3  
FKD C1  C2  SING N N 4  
FKD C2  C3  SING N N 5  
FKD C2  O6  SING N N 6  
FKD C2  H2  SING N N 7  
FKD C3  F1  SING N N 8  
FKD C3  C4  SING N N 9  
FKD C3  H3  SING N N 10 
FKD C4  O4  SING N N 11 
FKD C4  C5  SING N N 12 
FKD C4  H4  SING N N 13 
FKD O4  HO4 SING N N 14 
FKD O6  C6  SING N N 15 
FKD C6  C5  SING N N 16 
FKD C6  C7  SING N N 17 
FKD C6  H6  SING N N 18 
FKD C5  O5  SING N N 19 
FKD C5  H5  SING N N 20 
FKD O5  HO5 SING N N 21 
FKD C7  O7  SING N N 22 
FKD C7  C8  SING N N 23 
FKD C7  H7  SING N N 24 
FKD O7  HO7 SING N N 25 
FKD C8  O8  SING N N 26 
FKD C8  C9  SING N N 27 
FKD C8  H8  SING N N 28 
FKD O8  HO8 SING N N 29 
FKD C9  O9  SING N N 30 
FKD C9  H91 SING N N 31 
FKD C9  H92 SING N N 32 
FKD O9  HO9 SING N N 33 
# 
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 
FKD SMILES           ACDLabs              10.04 O=C(O)C1OC(C(O)C(O)CO)C(O)C(O)C1F                                                                                             
FKD InChI            InChI                1.02b InChI=1/C9H15FO8/c10-3-5(14)6(15)8(4(13)2(12)1-11)18-7(3)9(16)17/h2-8,11-15H,1H2,(H,16,17)/t2-,3-,4-,5+,6-,7+,8+/m1/s1/f/h16H 
FKD InChIKey         InChI                1.02b LYONSLFAVFDWPW-IKDISGRCDQ                                                                                                     
FKD SMILES_CANONICAL CACTVS               3.341 OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](F)[C@H](O)[C@H]1O)C(O)=O                                                             
FKD SMILES           CACTVS               3.341 OC[CH](O)[CH](O)[CH]1O[CH]([CH](F)[CH](O)[CH]1O)C(O)=O                                                                        
FKD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)F)O)O)O)O)O                                                            
FKD SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C1C(C(C(C(O1)C(=O)O)F)O)O)O)O)O                                                                                         
# 
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 
FKD "SYSTEMATIC NAME" ACDLabs              10.04 "2,6-anhydro-3-deoxy-3-fluoro-D-arabino-L-galacto-nononic acid"                                     
FKD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R,6S)-3-fluoro-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid" 
# 
