data_BDG
# 
_chem_comp.id                                    BDG 
_chem_comp.name                                  O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H14 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        178.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BDG 
_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        1QD3 
_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 
BDG C5   C5   C 0 1 N N R 7.407 3.021  3.058 -0.055 0.088  1.153  C5   BDG 1  
BDG O5   O5   O 0 1 N N N 8.574 2.187  2.901 1.083  -0.696 0.805  O5   BDG 2  
BDG C1   C1   C 0 1 N N S 8.266 0.775  2.848 1.573  -0.215 -0.444 C1   BDG 3  
BDG O1   O1   O 0 1 N Y N 7.499 0.430  1.668 1.770  1.197  -0.365 O1   BDG 4  
BDG C2   C2   C 0 1 N N R 7.544 0.331  4.126 0.562  -0.525 -1.551 C2   BDG 5  
BDG N2   N2   N 0 1 N N N 7.056 -1.027 3.973 1.085  -0.054 -2.840 N2   BDG 6  
BDG C3   C3   C 0 1 N N R 6.374 1.249  4.462 -0.756 0.189  -1.237 C3   BDG 7  
BDG O3   O3   O 0 1 N N N 5.888 0.948  5.761 -1.753 -0.207 -2.181 O3   BDG 8  
BDG C4   C4   C 0 1 N N S 6.729 2.726  4.386 -1.198 -0.198 0.177  C4   BDG 9  
BDG O4   O4   O 0 1 N N N 5.561 3.522  4.523 -2.346 0.569  0.547  O4   BDG 10 
BDG C6   C6   C 0 1 N N N 7.813 4.492  3.062 -0.500 -0.262 2.575  C6   BDG 11 
BDG N6   N6   N 0 1 N N N 8.971 4.708  2.214 0.595  0.015  3.513  N6   BDG 12 
BDG H5   H5   H 0 1 N N N 6.730 2.778  2.227 0.205  1.145  1.106  H5   BDG 13 
BDG H1   H1   H 0 1 N N N 9.219 0.246  2.786 2.521  -0.702 -0.673 H1   BDG 14 
BDG HO1  HO1  H 0 1 N N N 7.296 -0.497 1.633 2.416  1.350  0.338  HO1  BDG 15 
BDG H2   H2   H 0 1 N N N 8.255 0.388  4.960 0.391  -1.601 -1.598 H2   BDG 16 
BDG HN21 1HN2 H 0 0 N N N 6.747 -1.342 3.097 1.952  -0.545 -2.998 HN21 BDG 17 
BDG HN22 2HN2 H 0 0 N N N 6.424 -1.363 4.644 0.439  -0.370 -3.548 HN22 BDG 18 
BDG H3   H3   H 0 1 N N N 5.623 1.074  3.697 -0.609 1.268  -1.293 H3   BDG 19 
BDG HO3  HO3  H 0 1 N N N 6.552 1.141  6.440 -1.426 0.044  -3.055 HO3  BDG 20 
BDG H4   H4   H 0 1 N N N 7.428 2.989  5.178 -1.445 -1.259 0.204  H4   BDG 21 
BDG HO4  HO4  H 0 1 N N N 5.105 3.299  5.341 -3.038 0.364  -0.096 HO4  BDG 22 
BDG H61  1H6  H 0 1 N N N 7.983 4.740  4.133 -0.761 -1.319 2.623  H61  BDG 23 
BDG H62  2H6  H 0 1 N N N 6.940 5.076  2.757 -1.369 0.338  2.842  H62  BDG 24 
BDG HN61 1HN6 H 0 0 N N N 9.840 4.328  2.460 0.258  -0.229 4.432  HN61 BDG 25 
BDG HN62 2HN6 H 0 0 N N N 9.136 5.592  1.823 1.336  -0.633 3.293  HN62 BDG 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 
BDG C5 O5   SING N N 1  
BDG C5 C4   SING N N 2  
BDG C5 C6   SING N N 3  
BDG C5 H5   SING N N 4  
BDG O5 C1   SING N N 5  
BDG C1 O1   SING N N 6  
BDG C1 C2   SING N N 7  
BDG C1 H1   SING N N 8  
BDG O1 HO1  SING N N 9  
BDG C2 N2   SING N N 10 
BDG C2 C3   SING N N 11 
BDG C2 H2   SING N N 12 
BDG N2 HN21 SING N N 13 
BDG N2 HN22 SING N N 14 
BDG C3 O3   SING N N 15 
BDG C3 C4   SING N N 16 
BDG C3 H3   SING N N 17 
BDG O3 HO3  SING N N 18 
BDG C4 O4   SING N N 19 
BDG C4 H4   SING N N 20 
BDG O4 HO4  SING N N 21 
BDG C6 N6   SING N N 22 
BDG C6 H61  SING N N 23 
BDG C6 H62  SING N N 24 
BDG N6 HN61 SING N N 25 
BDG N6 HN62 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 
BDG SMILES           ACDLabs              10.04 OC1C(O)C(OC(O)C1N)CN                                                                     
BDG InChI            InChI                1.02b InChI=1/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3-,4-,5-,6+/m1/s1 
BDG InChIKey         InChI                1.02b SQTHUUHOUPJYLK-UKFBFLRUBT                                                                
BDG SMILES_CANONICAL CACTVS               3.341 NC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O                                               
BDG SMILES           CACTVS               3.341 NC[CH]1O[CH](O)[CH](N)[CH](O)[CH]1O                                                      
BDG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N                                           
BDG SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)N)O)O)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 
BDG "SYSTEMATIC NAME" ACDLabs              10.04 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranose             
BDG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)oxane-2,4,5-triol 
# 
