data_FSG
# 
_chem_comp.id                                    FSG 
_chem_comp.name                                  "[(1S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL]PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H5 F N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        173.037 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FSG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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                  EBI 
# 
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 
FSG O1P  O1P  O 0 1 N N N 26.483 24.397 -16.815 1.482  -0.207 1.473  O1P  FSG 1  
FSG P    P    P 0 1 N N N 26.426 25.834 -16.373 1.364  -0.297 0.000  P    FSG 2  
FSG O3P  O3P  O 0 1 N N N 27.777 26.476 -16.191 2.719  0.243  -0.681 O3P  FSG 3  
FSG O2P  O2P  O 0 1 N N N 25.495 26.102 -15.220 1.123  -1.831 -0.426 O2P  FSG 4  
FSG C1   C1   C 0 1 N N S 25.683 26.743 -17.770 -0.043 0.717  -0.559 C1   FSG 5  
FSG F    F    F 0 1 N N N 25.898 28.084 -17.605 0.166  2.050  -0.189 F    FSG 6  
FSG C2   C2   C 0 1 N N N 24.206 26.487 -17.854 -1.312 0.212  0.079  C2   FSG 7  
FSG O2   O2   O 0 1 N N N 23.412 27.101 -17.151 -1.387 0.116  1.285  O2   FSG 8  
FSG N3   N3   N 0 1 N N N 23.834 25.564 -18.733 -2.362 -0.133 -0.692 N3   FSG 9  
FSG O3   O3   O 0 1 N N N 22.491 25.241 -18.887 -3.554 -0.608 -0.093 O3   FSG 10 
FSG HO3P HO3P H 0 0 N N N 28.181 26.611 -17.040 3.511  -0.251 -0.428 HO3P FSG 11 
FSG HO2P HO2P H 0 0 N N N 25.996 26.158 -14.415 1.036  -1.965 -1.380 HO2P FSG 12 
FSG H1   H1   H 0 1 N N N 26.153 26.394 -18.701 -0.131 0.651  -1.644 H1   FSG 13 
FSG HN3  HN3  H 0 1 N N N 24.524 25.099 -19.287 -2.302 -0.056 -1.657 HN3  FSG 14 
FSG HO3  HO3  H 0 1 N N N 22.083 25.167 -18.032 -4.251 -0.830 -0.725 HO3  FSG 15 
# 
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 
FSG O1P P    DOUB N N 1  
FSG P   O3P  SING N N 2  
FSG P   O2P  SING N N 3  
FSG P   C1   SING N N 4  
FSG O3P HO3P SING N N 5  
FSG O2P HO2P SING N N 6  
FSG C1  F    SING N N 7  
FSG C1  C2   SING N N 8  
FSG C1  H1   SING N N 9  
FSG C2  O2   DOUB N N 10 
FSG C2  N3   SING N N 11 
FSG N3  O3   SING N N 12 
FSG N3  HN3  SING N N 13 
FSG O3  HO3  SING N N 14 
# 
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 
FSG SMILES           ACDLabs              10.04 O=C(NO)C(F)P(=O)(O)O                                                                
FSG InChI            InChI                1.02b InChI=1/C2H5FNO5P/c3-1(2(5)4-6)10(7,8)9/h1,6H,(H,4,5)(H2,7,8,9)/t1-/m0/s1/f/h4,7-8H 
FSG InChIKey         InChI                1.02b PDPXHRBRYUQCQA-XVTNPUPLDP                                                           
FSG SMILES_CANONICAL CACTVS               3.341 ONC(=O)[C@@H](F)[P](O)(O)=O                                                         
FSG SMILES           CACTVS               3.341 ONC(=O)[CH](F)[P](O)(O)=O                                                           
FSG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C@H](C(=O)NO)(F)P(=O)(O)O                                                          
FSG SMILES           "OpenEye OEToolkits" 1.5.0 C(C(=O)NO)(F)P(=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 
FSG "SYSTEMATIC NAME" ACDLabs              10.04 "[(1S)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]phosphonic acid"  
FSG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S)-1-fluoro-2-(hydroxyamino)-2-oxo-ethyl]phosphonic acid" 
# 
