data_RF5
# 
_chem_comp.id                                    RF5 
_chem_comp.name                                  1,4-anhydro-2-deoxy-2-fluoro-5-O-phosphono-D-arabinitol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 F O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-30 
_chem_comp.pdbx_modified_date                    2008-10-31 
_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                        216.101 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RF5 
_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        3DZF 
_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 
RF5 "C1'"  "C1'"  C 0 1 N N N -4.368 -41.284 -34.409 2.803  1.520  -0.482 "C1'"  RF5 1  
RF5 "O1'"  "O1'"  O 0 1 N N N -3.803 -41.139 -35.683 1.394  1.345  -0.256 "O1'"  RF5 2  
RF5 "C2'"  "C2'"  C 0 1 N N R -4.151 -39.885 -33.781 3.484  0.167  -0.201 "C2'"  RF5 3  
RF5 "C3'"  "C3'"  C 0 1 N N R -3.716 -38.951 -34.889 2.312  -0.782 0.149  "C3'"  RF5 4  
RF5 "O3'"  "O3'"  O 0 1 N N N -4.380 -37.718 -34.548 2.501  -2.067 -0.447 "O3'"  RF5 5  
RF5 "C4'"  "C4'"  C 0 1 N N R -4.291 -39.797 -36.022 1.102  -0.051 -0.484 "C4'"  RF5 6  
RF5 "C5'"  "C5'"  C 0 1 N N N -3.965 -39.372 -37.449 -0.197 -0.451 0.220  "C5'"  RF5 7  
RF5 "O5'"  "O5'"  O 0 1 N N N -2.559 -39.190 -37.500 -1.297 0.228  -0.391 "O5'"  RF5 8  
RF5 "P'"   "P'"   P 0 1 N N N -1.824 -39.291 -38.893 -2.821 0.043  0.097  "P'"   RF5 9  
RF5 "F2'"  "F2'"  F 0 1 N N N -3.244 -39.929 -32.749 4.365  0.278  0.880  "F2'"  RF5 10 
RF5 O2P    O2P    O 0 1 N N N -2.398 -38.210 -39.785 -2.915 0.342  1.543  O2P    RF5 11 
RF5 O3P    O3P    O 0 1 N N N -0.429 -39.127 -38.462 -3.772 1.050  -0.723 O3P    RF5 12 
RF5 O1P    O1P    O 0 1 N N N -2.178 -40.680 -39.376 -3.289 -1.474 -0.169 O1P    RF5 13 
RF5 "H1'"  "H1'"  H 0 1 N N N -5.435 -41.547 -34.462 2.978  1.816  -1.516 "H1'"  RF5 14 
RF5 "H1'A" "H1'A" H 0 0 N Y N -3.916 -42.098 -33.823 3.197  2.281  0.192  "H1'A" RF5 15 
RF5 "H2'"  "H2'"  H 0 1 N N N -5.086 -39.517 -33.333 4.012  -0.186 -1.087 "H2'"  RF5 16 
RF5 "H3'"  "H3'"  H 0 1 N N N -2.676 -38.659 -35.098 2.193  -0.870 1.229  "H3'"  RF5 17 
RF5 "HO3'" "HO3'" H 0 0 N N N -4.526 -37.685 -33.610 3.298  -2.526 -0.148 "HO3'" RF5 18 
RF5 "H4'"  "H4'"  H 0 1 N N N -5.386 -39.701 -36.066 1.041  -0.261 -1.551 "H4'"  RF5 19 
RF5 "H5'"  "H5'"  H 0 1 N N N -4.280 -40.147 -38.164 -0.341 -1.528 0.132  "H5'"  RF5 20 
RF5 "H5'A" "H5'A" H 0 0 N N N -4.496 -38.448 -37.720 -0.140 -0.175 1.273  "H5'A" RF5 21 
RF5 HO3P   HO3P   H 0 0 N N N 0.136  -39.092 -39.225 -4.707 0.993  -0.480 HO3P   RF5 22 
RF5 HO1P   HO1P   H 0 0 N N N -2.252 -40.677 -40.323 -3.253 -1.740 -1.098 HO1P   RF5 23 
# 
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 
RF5 "O1'" "C1'"  SING N N 1  
RF5 "C1'" "C2'"  SING N N 2  
RF5 "C1'" "H1'"  SING N N 3  
RF5 "C1'" "H1'A" SING N N 4  
RF5 "C4'" "O1'"  SING N N 5  
RF5 "C3'" "C2'"  SING N N 6  
RF5 "C2'" "F2'"  SING N N 7  
RF5 "C2'" "H2'"  SING N N 8  
RF5 "C4'" "C3'"  SING N N 9  
RF5 "C3'" "O3'"  SING N N 10 
RF5 "C3'" "H3'"  SING N N 11 
RF5 "O3'" "HO3'" SING N N 12 
RF5 "C5'" "C4'"  SING N N 13 
RF5 "C4'" "H4'"  SING N N 14 
RF5 "O5'" "C5'"  SING N N 15 
RF5 "C5'" "H5'"  SING N N 16 
RF5 "C5'" "H5'A" SING N N 17 
RF5 "P'"  "O5'"  SING N N 18 
RF5 O2P   "P'"   DOUB N N 19 
RF5 O1P   "P'"   SING N N 20 
RF5 "P'"  O3P    SING N N 21 
RF5 O3P   HO3P   SING N N 22 
RF5 O1P   HO1P   SING N N 23 
# 
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 
RF5 SMILES           ACDLabs              10.04 FC1C(O)C(OC1)COP(=O)(O)O                                                                             
RF5 InChI            InChI                1.02b InChI=1/C5H10FO6P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-5,7H,1-2H2,(H2,8,9,10)/t3-,4-,5+/m1/s1/f/h8-9H 
RF5 InChIKey         InChI                1.02b NEYGQUFSTGMOAI-MZPSUSBIDC                                                                            
RF5 SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@H](F)CO[C@@H]1CO[P](O)(O)=O                                                                
RF5 SMILES           CACTVS               3.341 O[CH]1[CH](F)CO[CH]1CO[P](O)(O)=O                                                                    
RF5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)F                                                              
RF5 SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(O1)COP(=O)(O)O)O)F                                                                           
# 
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 
RF5 "SYSTEMATIC NAME" ACDLabs              10.04 1,4-anhydro-2-deoxy-2-fluoro-5-O-phosphono-D-arabinitol                  
RF5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
