data_FXP
# 
_chem_comp.id                                    FXP 
_chem_comp.name                                  2-deoxy-2-fluoro-4-O-beta-D-xylopyranosyl-alpha-D-xylopyranose 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C10 H17 F O8" 
_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                    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                        284.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FXP 
_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        ? 
_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 
FXP O1   O1   O 0 1 N Y N 24.671 66.890 16.400 -4.321 1.438  -0.017 O1   FXP 1  
FXP C1A  C1A  C 0 1 N N S 23.749 66.046 17.222 -3.965 0.359  -0.885 C1A  FXP 2  
FXP C2A  C2A  C 0 1 N N R 22.699 66.956 17.879 -3.532 -0.848 -0.049 C2A  FXP 3  
FXP C3A  C3A  C 0 1 N N S 23.290 67.945 18.845 -2.288 -0.476 0.764  C3A  FXP 4  
FXP C4A  C4A  C 0 1 N N R 24.223 67.162 19.798 -1.188 -0.007 -0.193 C4A  FXP 5  
FXP C5A  C5A  C 0 1 N N N 24.313 65.668 19.525 -1.712 1.168  -1.023 C5A  FXP 6  
FXP F2A  F2A  F 0 1 N N N 21.944 67.608 16.934 -4.567 -1.210 0.820  F2A  FXP 7  
FXP O3A  O3A  O 0 1 N N N 22.191 68.528 19.564 -1.834 -1.619 1.492  O3A  FXP 8  
FXP O4A  O4A  O 0 1 N N N 25.506 67.701 19.649 -0.047 0.412  0.560  O4A  FXP 9  
FXP O5A  O5A  O 0 1 N N N 24.546 65.404 18.171 -2.886 0.764  -1.730 O5A  FXP 10 
FXP C1B  C1B  C 0 1 N N S 26.217 67.993 20.819 1.196  0.225  -0.119 C1B  FXP 11 
FXP C2B  C2B  C 0 1 N N R 27.715 67.889 20.507 2.330  0.817  0.722  C2B  FXP 12 
FXP C3B  C3B  C 0 1 N N S 28.519 68.341 21.733 3.666  0.560  0.018  C3B  FXP 13 
FXP C4B  C4B  C 0 1 N N R 28.000 69.711 22.236 3.832  -0.947 -0.203 C4B  FXP 14 
FXP C5B  C5B  C 0 1 N N N 26.495 69.601 22.525 2.641  -1.471 -1.008 C5B  FXP 15 
FXP O2B  O2B  O 0 1 N N N 28.107 66.571 20.127 2.131  2.225  0.868  O2B  FXP 16 
FXP O3B  O3B  O 0 1 N N N 29.883 68.392 21.358 4.736  1.045  0.831  O3B  FXP 17 
FXP O4B  O4B  O 0 1 N N N 28.789 69.992 23.383 5.041  -1.193 -0.924 O4B  FXP 18 
FXP O5B  O5B  O 0 1 N N N 25.875 69.295 21.265 1.429  -1.172 -0.312 O5B  FXP 19 
FXP H1A  H1A  H 0 1 N N N 23.208 65.299 16.623 -4.825 0.087  -1.498 H1A  FXP 20 
FXP H2A  H2A  H 0 1 N N N 22.048 66.289 18.463 -3.300 -1.683 -0.709 H2A  FXP 21 
FXP H3A  H3A  H 0 1 N N N 23.870 68.738 18.349 -2.534 0.327  1.459  H3A  FXP 22 
FXP H4A  H4A  H 0 1 N N N 23.805 67.264 20.810 -0.908 -0.825 -0.856 H4A  FXP 23 
FXP H5A  H5A  H 0 1 N N N 25.142 65.250 20.115 -1.953 2.001  -0.363 H5A  FXP 24 
FXP H5AA H5AA H 0 0 N N N 23.354 65.208 19.806 -0.948 1.479  -1.736 H5AA FXP 25 
FXP HO3A HO3A H 0 0 N N N 22.439 68.657 20.472 -2.484 -1.974 2.113  HO3A FXP 26 
FXP H1B  H1B  H 0 1 N N N 25.965 67.283 21.621 1.162  0.725  -1.086 H1B  FXP 27 
FXP H2B  H2B  H 0 1 N N N 27.923 68.544 19.648 2.340  0.346  1.705  H2B  FXP 28 
FXP H3B  H3B  H 0 1 N N N 28.401 67.634 22.568 3.676  1.073  -0.944 H3B  FXP 29 
FXP H4B  H4B  H 0 1 N N N 28.096 70.532 21.510 3.872  -1.454 0.761  H4B  FXP 30 
FXP H5B  H5B  H 0 1 N N N 26.297 68.806 23.259 2.625  -0.993 -1.987 H5B  FXP 31 
FXP H5BA H5BA H 0 0 N N N 26.098 70.533 22.954 2.732  -2.550 -1.131 H5BA FXP 32 
FXP HO2B HO2B H 0 0 N N N 28.194 66.526 19.182 1.300  2.461  1.303  HO2B FXP 33 
FXP HO3B HO3B H 0 0 N N N 29.951 68.403 20.411 5.614  0.915  0.445  HO3B FXP 34 
FXP HO4B HO4B H 0 0 N N N 29.703 70.055 23.132 5.211  -2.129 -1.099 HO4B FXP 35 
FXP H17  H17  H 0 1 N Y N 24.271 67.069 15.557 -4.606 2.237  -0.480 H17  FXP 36 
# 
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 
FXP O1  C1A  SING N N 1  
FXP C1A C2A  SING N N 2  
FXP C1A O5A  SING N N 3  
FXP C1A H1A  SING N N 4  
FXP C2A C3A  SING N N 5  
FXP C2A F2A  SING N N 6  
FXP C2A H2A  SING N N 7  
FXP C3A C4A  SING N N 8  
FXP C3A O3A  SING N N 9  
FXP C3A H3A  SING N N 10 
FXP C4A C5A  SING N N 11 
FXP C4A O4A  SING N N 12 
FXP C4A H4A  SING N N 13 
FXP C5A O5A  SING N N 14 
FXP C5A H5A  SING N N 15 
FXP C5A H5AA SING N N 16 
FXP O3A HO3A SING N N 17 
FXP O4A C1B  SING N N 18 
FXP C1B C2B  SING N N 19 
FXP C1B O5B  SING N N 20 
FXP C1B H1B  SING N N 21 
FXP C2B C3B  SING N N 22 
FXP C2B O2B  SING N N 23 
FXP C2B H2B  SING N N 24 
FXP C3B C4B  SING N N 25 
FXP C3B O3B  SING N N 26 
FXP C3B H3B  SING N N 27 
FXP C4B C5B  SING N N 28 
FXP C4B O4B  SING N N 29 
FXP C4B H4B  SING N N 30 
FXP C5B O5B  SING N N 31 
FXP C5B H5B  SING N N 32 
FXP C5B H5BA SING N N 33 
FXP O2B HO2B SING N N 34 
FXP O3B HO3B SING N N 35 
FXP O4B HO4B SING N N 36 
FXP O1  H17  SING N N 37 
# 
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 
FXP SMILES           ACDLabs              10.04 FC2C(O)C(OC1OCC(O)C(O)C1O)COC2O                                                                                            
FXP InChI            InChI                1.02b InChI=1/C10H17FO8/c11-5-7(14)4(2-17-9(5)16)19-10-8(15)6(13)3(12)1-18-10/h3-10,12-16H,1-2H2/t3-,4-,5-,6+,7+,8-,9+,10+/m1/s1 
FXP InChIKey         InChI                1.02b LTBQAGCWDFJWOF-UYXHWWNMBO                                                                                                  
FXP SMILES_CANONICAL CACTVS               3.341 O[C@@H]1CO[C@@H](O[C@@H]2CO[C@H](O)[C@H](F)[C@H]2O)[C@H](O)[C@H]1O                                                         
FXP SMILES           CACTVS               3.341 O[CH]1CO[CH](O[CH]2CO[CH](O)[CH](F)[CH]2O)[CH](O)[CH]1O                                                                    
FXP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@@H]([C@@H]([C@H]2O)F)O)O)O)O                                                   
FXP SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C(O1)OC2COC(C(C2O)F)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 
FXP "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-2-fluoro-4-O-beta-D-xylopyranosyl-alpha-D-xylopyranose                       
FXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-fluoro-4,6-dihydroxy-oxan-3-yl]oxyoxane-3,4,5-triol 
# 
