data_EDG
# 
_chem_comp.id                                    EDG 
_chem_comp.name                                  1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-24 
_chem_comp.pdbx_modified_date                    2011-07-08 
_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                        133.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EDG 
_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        2YDP 
_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 
EDG "O2'"  "O2'"  O 0 1 N N N 10.523 65.995 7.567  2.349  0.462  -1.068 "O2'"  EDG 1  
EDG "C2'"  "C2'"  C 0 1 N N S 9.565  66.238 8.633  1.678  0.100  0.140  "C2'"  EDG 2  
EDG "C1'"  "C1'"  C 0 1 N N N 9.631  65.090 9.661  1.029  1.343  0.787  "C1'"  EDG 3  
EDG "N4'"  "N4'"  N 0 1 N N N 10.198 65.714 10.859 -0.373 1.330  0.298  "N4'"  EDG 4  
EDG "C3'"  "C3'"  C 0 1 N N S 9.861  67.506 9.440  0.503  -0.853 -0.164 "C3'"  EDG 5  
EDG "O3'"  "O3'"  O 0 1 N N N 8.898  68.530 9.211  0.661  -2.079 0.552  "O3'"  EDG 6  
EDG "C4'"  "C4'"  C 0 1 N N S 9.770  67.089 10.915 -0.756 -0.105 0.325  "C4'"  EDG 7  
EDG "C5'"  "C5'"  C 0 1 N N N 10.573 67.936 11.901 -1.930 -0.362 -0.622 "C5'"  EDG 8  
EDG "O5'"  "O5'"  O 0 1 N N N 10.197 67.570 13.234 -3.093 0.307  -0.131 "O5'"  EDG 9  
EDG "HO2'" "HO2'" H 0 0 N N N 10.066 65.942 6.736  3.069  1.095  -0.944 "HO2'" EDG 10 
EDG "H2'"  "H2'"  H 0 1 N N N 8.590  66.329 8.132  2.376  -0.367 0.835  "H2'"  EDG 11 
EDG "H1'1" "H1'1" H 0 0 N N N 8.632  64.676 9.861  1.054  1.263  1.874  "H1'1" EDG 12 
EDG "H1'2" "H1'2" H 0 0 N N N 10.234 64.242 9.304  1.538  2.250  0.460  "H1'2" EDG 13 
EDG "H3'"  "H3'"  H 0 1 N N N 10.843 67.908 9.151  0.440  -1.046 -1.235 "H3'"  EDG 14 
EDG "HN4'" "HN4'" H 0 0 N N N 9.880  65.229 11.674 -0.971 1.875  0.901  "HN4'" EDG 15 
EDG "H4'"  "H4'"  H 0 1 N N N 8.758  67.236 11.321 -1.011 -0.412 1.339  "H4'"  EDG 16 
EDG "HO3'" "HO3'" H 0 0 N N N 8.684  68.953 10.034 1.461  -2.571 0.319  "HO3'" EDG 17 
EDG "H5'1" "H5'1" H 0 0 N N N 11.648 67.755 11.756 -1.685 0.015  -1.615 "H5'1" EDG 18 
EDG "H5'2" "H5'2" H 0 0 N N N 10.365 69.003 11.733 -2.124 -1.433 -0.678 "H5'2" EDG 19 
EDG "HO5'" "HO5'" H 0 0 N N N 10.976 67.489 13.772 -3.878 0.188  -0.683 "HO5'" EDG 20 
# 
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 
EDG "O2'" "C2'"  SING N N 1  
EDG "C2'" "C1'"  SING N N 2  
EDG "C2'" "C3'"  SING N N 3  
EDG "C1'" "N4'"  SING N N 4  
EDG "N4'" "C4'"  SING N N 5  
EDG "C3'" "O3'"  SING N N 6  
EDG "C3'" "C4'"  SING N N 7  
EDG "C4'" "C5'"  SING N N 8  
EDG "C5'" "O5'"  SING N N 9  
EDG "O2'" "HO2'" SING N N 10 
EDG "C2'" "H2'"  SING N N 11 
EDG "C1'" "H1'1" SING N N 12 
EDG "C1'" "H1'2" SING N N 13 
EDG "C3'" "H3'"  SING N N 14 
EDG "N4'" "HN4'" SING N N 15 
EDG "C4'" "H4'"  SING N N 16 
EDG "O3'" "HO3'" SING N N 17 
EDG "C5'" "H5'1" SING N N 18 
EDG "C5'" "H5'2" SING N N 19 
EDG "O5'" "HO5'" SING N N 20 
# 
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 
EDG SMILES_CANONICAL CACTVS               3.352 "OC[C@@H]1NC[C@H](O)[C@H]1O"                                         
EDG SMILES           CACTVS               3.352 "OC[CH]1NC[CH](O)[CH]1O"                                             
EDG SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C1[C@@H]([C@H]([C@@H](N1)CO)O)O"                                    
EDG SMILES           "OpenEye OEToolkits" 1.6.1 "C1C(C(C(N1)CO)O)O"                                                  
EDG InChI            InChI                1.03  "InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1" 
EDG InChIKey         InChI                1.03  OQEBIHBLFRADNM-YUPRTTJUSA-N                                          
# 
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 
EDG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EDG "Create component"  2011-03-24 EBI  
EDG "Create component"  2011-04-19 EBI  
EDG "Modify descriptor" 2011-06-04 RCSB 
# 
