data_GRF
# 
_chem_comp.id                                    GRF 
_chem_comp.name                                  5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 N O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-16 
_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                        229.125 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GRF 
_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        1ZLY 
_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 
GRF C1   C1   C 0 1 N N S 40.632 27.187 31.545 1.892  -1.028 0.441  C1   GRF 1  
GRF O6   O6   O 0 1 N N N 41.644 26.860 30.620 2.201  -2.278 -0.180 O6   GRF 2  
GRF C2   C2   C 0 1 N N R 40.963 28.424 32.418 3.136  -0.109 0.460  C2   GRF 3  
GRF O8   O8   O 0 1 N N N 41.697 29.362 31.703 4.252  -0.764 -0.148 O8   GRF 4  
GRF C3   C3   C 0 1 N N R 39.571 28.909 32.912 2.704  1.120  -0.370 C3   GRF 5  
GRF O4   O4   O 0 1 N N N 38.650 28.316 32.009 1.262  1.136  -0.286 O4   GRF 6  
GRF C5   C5   C 0 1 N N R 39.286 27.489 30.962 0.859  -0.246 -0.399 C5   GRF 7  
GRF C10  C10  C 0 1 N N N 38.443 26.305 30.627 -0.549 -0.439 0.168  C10  GRF 8  
GRF O12  O12  O 0 1 N N N 38.576 25.280 31.619 -1.491 0.257  -0.650 O12  GRF 9  
GRF N19  N19  N 0 1 N N N 39.169 28.491 34.296 3.263  2.349  0.208  N19  GRF 10 
GRF P15  P15  P 0 1 N N N 37.862 23.875 31.645 -2.943 0.013  0.002  P15  GRF 11 
GRF O16  O16  O 0 1 N N N 38.472 23.032 32.658 -3.001 0.701  1.456  O16  GRF 12 
GRF O17  O17  O 0 1 N N N 37.886 23.235 30.334 -3.186 -1.441 0.134  O17  GRF 13 
GRF O18  O18  O 0 1 N N N 36.391 24.237 32.199 -4.072 0.661  -0.945 O18  GRF 14 
GRF H1   H1   H 0 1 N N N 40.591 26.243 32.137 1.519  -1.188 1.453  H1   GRF 15 
GRF HO6  HO6  H 0 1 N N N 41.441 26.101 30.084 2.847  -2.720 0.387  HO6  GRF 16 
GRF H2   H2   H 0 1 N N N 41.626 28.207 33.287 3.378  0.186  1.481  H2   GRF 17 
GRF HO8  HO8  H 0 1 N N N 41.899 30.120 32.238 4.994  -0.146 -0.108 HO8  GRF 18 
GRF H3   H3   H 0 1 N N N 39.594 30.023 32.946 3.023  1.010  -1.406 H3   GRF 19 
GRF H5   H5   H 0 1 N N N 39.396 27.984 29.969 0.895  -0.568 -1.440 H5   GRF 20 
GRF H101 1H10 H 0 0 N N N 37.376 26.590 30.472 -0.793 -1.501 0.181  H101 GRF 21 
GRF H102 2H10 H 0 0 N N N 38.665 25.918 29.605 -0.588 -0.044 1.183  H102 GRF 22 
GRF H191 1H19 H 0 0 N N N 38.255 28.809 34.620 2.927  3.115  -0.357 H191 GRF 23 
GRF H192 2H19 H 0 0 N N N 39.887 28.774 34.962 2.845  2.457  1.120  H192 GRF 24 
GRF H16  H16  H 0 1 N N N 38.041 22.185 32.673 -2.838 1.645  1.325  H16  GRF 25 
GRF H18  H18  H 0 1 N N N 35.960 23.390 32.214 -4.924 0.493  -0.519 H18  GRF 26 
# 
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 
GRF C1  O6   SING N N 1  
GRF C1  C2   SING N N 2  
GRF C1  C5   SING N N 3  
GRF C1  H1   SING N N 4  
GRF O6  HO6  SING N N 5  
GRF C2  O8   SING N N 6  
GRF C2  C3   SING N N 7  
GRF C2  H2   SING N N 8  
GRF O8  HO8  SING N N 9  
GRF C3  O4   SING N N 10 
GRF C3  N19  SING N N 11 
GRF C3  H3   SING N N 12 
GRF O4  C5   SING N N 13 
GRF C5  C10  SING N N 14 
GRF C5  H5   SING N N 15 
GRF C10 O12  SING N N 16 
GRF C10 H101 SING N N 17 
GRF C10 H102 SING N N 18 
GRF O12 P15  SING N N 19 
GRF N19 H191 SING N N 20 
GRF N19 H192 SING N N 21 
GRF P15 O16  SING N N 22 
GRF P15 O17  DOUB N N 23 
GRF P15 O18  SING N N 24 
GRF O16 H16  SING N N 25 
GRF O18 H18  SING N N 26 
# 
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 
GRF SMILES           ACDLabs              10.04 O=P(O)(O)OCC1OC(N)C(O)C1O                                                                                      
GRF InChI            InChI                1.02b InChI=1/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1/f/h9-10H 
GRF InChIKey         InChI                1.02b SKCBPEVYGOQGJN-MGGMCEATDA                                                                                      
GRF SMILES_CANONICAL CACTVS               3.341 N[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1O                                                                  
GRF SMILES           CACTVS               3.341 N[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O                                                                        
GRF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@H]([C@@H](O1)N)O)O)OP(=O)(O)O                                                                
GRF SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(O1)N)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 
GRF "SYSTEMATIC NAME" ACDLabs              10.04 5-O-phosphono-beta-D-ribofuranosylamine                                        
GRF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-amino-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
