data_FGR
# 
_chem_comp.id                                    FGR 
_chem_comp.name                                  N-(N-FORMYLGLYCYL)-5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H15 N2 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-26 
_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                        314.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FGR 
_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        2HS3 
_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 
FGR C1   C1   C 0 1 N N S 43.362 9.491  92.707 -0.927 2.382  -0.476 C1   FGR 1  
FGR O6   O6   O 0 1 N N N 43.723 8.137  92.301 -1.388 3.541  0.221  O6   FGR 2  
FGR C2   C2   C 0 1 N N R 42.740 10.421 91.660 0.614  2.391  -0.582 C2   FGR 3  
FGR O8   O8   O 0 1 N N N 41.919 9.717  90.705 1.152  3.557  0.043  O8   FGR 4  
FGR C3   C3   C 0 1 N N R 41.976 11.372 92.519 1.050  1.117  0.175  C3   FGR 5  
FGR O4   O4   O 0 1 N N N 41.787 10.757 93.783 -0.099 0.244  0.121  O4   FGR 6  
FGR C5   C5   C 0 1 N N R 42.329 9.427  93.791 -1.243 1.103  0.331  C5   FGR 7  
FGR C10  C10  C 0 1 N N N 42.745 9.117  95.195 -2.515 0.434  -0.194 C10  FGR 8  
FGR O12  O12  O 0 1 N N N 41.618 9.021  96.060 -2.808 -0.720 0.597  O12  FGR 9  
FGR N19  N19  N 0 1 N N N 42.669 12.638 92.683 2.198  0.495  -0.490 N19  FGR 10 
FGR C21  C21  C 0 1 N N N 42.064 13.848 92.771 3.151  -0.115 0.240  C21  FGR 11 
FGR O22  O22  O 0 1 N N N 40.854 13.950 92.718 3.060  -0.150 1.449  O22  FGR 12 
FGR C23  C23  C 0 1 N N N 42.896 15.093 92.934 4.332  -0.755 -0.444 C23  FGR 13 
FGR N24  N24  N 0 1 N N N 44.346 14.780 92.972 5.218  -1.346 0.561  N24  FGR 14 
FGR P15  P15  P 0 1 N N N 41.784 8.383  97.527 -4.151 -1.370 -0.008 P15  FGR 15 
FGR O16  O16  O 0 1 N N N 42.738 9.352  98.255 -3.865 -1.898 -1.502 O16  FGR 16 
FGR O17  O17  O 0 1 N N N 42.331 6.971  97.453 -5.222 -0.349 -0.042 O17  FGR 17 
FGR O18  O18  O 0 1 N N N 40.367 8.418  98.115 -4.614 -2.603 0.917  O18  FGR 18 
FGR C19  C19  C 0 1 N N N 44.701 15.277 91.770 6.346  -1.977 0.178  C19  FGR 19 
FGR O20  O20  O 0 1 N N N 45.863 15.179 91.466 6.627  -2.055 -0.999 O20  FGR 20 
FGR H1   H1   H 0 1 N N N 44.341 9.911  92.982 -1.378 2.329  -1.467 H1   FGR 21 
FGR HO6  HO6  H 0 1 N N N 43.801 8.100  91.355 -1.137 4.307  -0.313 HO6  FGR 22 
FGR H2   H2   H 0 1 N N N 43.475 10.919 91.010 0.926  2.340  -1.626 H2   FGR 23 
FGR HO8  HO8  H 0 1 N N N 41.059 9.562  91.079 2.113  3.509  -0.054 HO8  FGR 24 
FGR H3   H3   H 0 1 N N N 41.013 11.596 92.037 1.296  1.356  1.210  H3   FGR 25 
FGR H5   H5   H 0 1 N N N 41.671 8.577  93.558 -1.350 1.341  1.389  H5   FGR 26 
FGR H101 1H10 H 0 0 N N N 43.391 9.932  95.554 -3.347 1.136  -0.134 H101 FGR 27 
FGR H102 2H10 H 0 0 N N N 43.282 8.157  95.203 -2.367 0.135  -1.232 H102 FGR 28 
FGR HN19 HN19 H 0 0 N N N 43.667 12.615 92.735 2.271  0.523  -1.457 HN19 FGR 29 
FGR H231 1H23 H 0 0 N N N 42.621 15.570 93.886 3.981  -1.533 -1.122 H231 FGR 30 
FGR H232 2H23 H 0 0 N N N 42.701 15.763 92.084 4.877  0.001  -1.010 H232 FGR 31 
FGR HN24 HN24 H 0 0 N N N 44.896 14.334 93.678 4.993  -1.284 1.503  HN24 FGR 32 
FGR HO16 HO16 H 0 0 N N N 42.934 9.013  99.121 -3.163 -2.560 -1.435 HO16 FGR 33 
FGR HO18 HO18 H 0 0 N N N 40.417 8.425  99.064 -5.419 -2.963 0.521  HO18 FGR 34 
FGR H19  H19  H 0 1 N N N 43.980 15.740 91.112 6.999  -2.413 0.919  H19  FGR 35 
# 
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 
FGR C1  O6   SING N N 1  
FGR C1  C2   SING N N 2  
FGR C1  C5   SING N N 3  
FGR C1  H1   SING N N 4  
FGR O6  HO6  SING N N 5  
FGR C2  O8   SING N N 6  
FGR C2  C3   SING N N 7  
FGR C2  H2   SING N N 8  
FGR O8  HO8  SING N N 9  
FGR C3  O4   SING N N 10 
FGR C3  N19  SING N N 11 
FGR C3  H3   SING N N 12 
FGR O4  C5   SING N N 13 
FGR C5  C10  SING N N 14 
FGR C5  H5   SING N N 15 
FGR C10 O12  SING N N 16 
FGR C10 H101 SING N N 17 
FGR C10 H102 SING N N 18 
FGR O12 P15  SING N N 19 
FGR N19 C21  SING N N 20 
FGR N19 HN19 SING N N 21 
FGR C21 O22  DOUB N N 22 
FGR C21 C23  SING N N 23 
FGR C23 N24  SING N N 24 
FGR C23 H231 SING N N 25 
FGR C23 H232 SING N N 26 
FGR N24 C19  SING N N 27 
FGR N24 HN24 SING N N 28 
FGR P15 O16  SING N N 29 
FGR P15 O17  DOUB N N 30 
FGR P15 O18  SING N N 31 
FGR O16 HO16 SING N N 32 
FGR O18 HO18 SING N N 33 
FGR C19 O20  DOUB N N 34 
FGR C19 H19  SING N N 35 
# 
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 
FGR SMILES           ACDLabs              10.04 O=C(NC1OC(C(O)C1O)COP(=O)(O)O)CNC=O                                                                                                                             
FGR InChI            InChI                1.02b InChI=1/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1/f/h9-10,15-16H 
FGR InChIKey         InChI                1.02b VDXLUNDMVKSKHO-HMWYKHGEDW                                                                                                                                       
FGR SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@@H](O)[C@H](NC(=O)CNC=O)O[C@@H]1CO[P](O)(O)=O                                                                                                         
FGR SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](NC(=O)CNC=O)O[CH]1CO[P](O)(O)=O                                                                                                               
FGR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CNC=O)O)O)OP(=O)(O)O                                                                                                       
FGR SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(O1)NC(=O)CNC=O)O)O)OP(=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 
FGR "SYSTEMATIC NAME" ACDLabs              10.04 N-(N-formylglycyl)-5-O-phosphono-beta-D-ribofuranosylamine                                          
FGR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-formamidoethanoylamino)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
