data_DAG
# 
_chem_comp.id                                    DAG 
_chem_comp.name                                  4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 N 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                        163.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DAG 
_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        ? 
_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 
DAG C1   C1   C 0 1 N N R 2.139  8.399  -3.815 0.978  0.276  -1.111 C1   DAG 1  
DAG C2   C2   C 0 1 N N R 1.600  9.364  -2.734 -0.457 -0.241 -1.218 C2   DAG 2  
DAG C3   C3   C 0 1 N N S 0.319  8.800  -2.061 -1.242 0.203  0.020  C3   DAG 3  
DAG C4   C4   C 0 1 N N S -0.685 8.271  -3.103 -0.478 -0.245 1.271  C4   DAG 4  
DAG C5   C5   C 0 1 N N R 0.017  7.281  -4.048 0.959  0.273  1.190  C5   DAG 5  
DAG C6   C6   C 0 1 N N N -0.921 6.749  -5.139 1.720  -0.139 2.451  C6   DAG 6  
DAG O1   O1   O 0 1 N Y N 3.157  9.015  -4.596 1.708  -0.108 -2.278 O1   DAG 7  
DAG O2   O2   O 0 1 N N N 2.610  9.539  -1.746 -1.072 0.292  -2.392 O2   DAG 8  
DAG O3   O3   O 0 1 N N N -0.323 9.771  -1.226 -2.540 -0.394 0.007  O3   DAG 9  
DAG N4   N4   N 0 1 N N N -1.898 7.753  -2.449 -1.131 0.299  2.469  N4   DAG 10 
DAG O5   O5   O 0 1 N N N 1.080  7.983  -4.670 1.606  -0.275 0.044  O5   DAG 11 
DAG H1   H1   H 0 1 N N N 2.579  7.549  -3.309 0.966  1.363  -1.033 H1   DAG 12 
DAG H2   H2   H 0 1 N N N 1.354  10.316 -3.209 -0.450 -1.330 -1.273 H2   DAG 13 
DAG H3   H3   H 0 1 N N N 0.632  7.955  -1.442 -1.340 1.289  0.021  H3   DAG 14 
DAG H4   H4   H 0 1 N N N -0.998 9.128  -3.697 -0.471 -1.334 1.323  H4   DAG 15 
DAG H5   H5   H 0 1 N N N 0.410  6.426  -3.489 0.947  1.360  1.114  H5   DAG 16 
DAG H61  1H6  H 0 1 N N N -1.391 7.556  -5.699 2.744  0.231  2.395  H61  DAG 17 
DAG H62  2H6  H 0 1 N N N -0.385 6.118  -5.848 1.228  0.281  3.327  H62  DAG 18 
DAG H63  3H6  H 0 1 N N N -1.722 6.146  -4.715 1.732  -1.226 2.528  H63  DAG 19 
DAG HO1  HO1  H 0 1 N N N 3.488  8.422  -5.260 2.604  0.239  -2.174 HO1  DAG 20 
DAG HO2  HO2  H 0 1 N N N 2.278  10.132 -1.081 -0.543 -0.006 -3.145 HO2  DAG 21 
DAG HO3  HO3  H 0 1 N N N -1.019 9.337  -0.719 -2.978 -0.094 -0.800 HO3  DAG 22 
DAG HN41 1HN4 H 0 0 N N N -2.336 8.522  -1.948 -0.596 -0.020 3.262  HN41 DAG 23 
DAG HN42 2HN4 H 0 0 N N N -2.322 8.449  -1.836 -1.019 1.301  2.429  HN42 DAG 24 
# 
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 
DAG C1 C2   SING N N 1  
DAG C1 O1   SING N N 2  
DAG C1 O5   SING N N 3  
DAG C1 H1   SING N N 4  
DAG C2 C3   SING N N 5  
DAG C2 O2   SING N N 6  
DAG C2 H2   SING N N 7  
DAG C3 C4   SING N N 8  
DAG C3 O3   SING N N 9  
DAG C3 H3   SING N N 10 
DAG C4 C5   SING N N 11 
DAG C4 N4   SING N N 12 
DAG C4 H4   SING N N 13 
DAG C5 C6   SING N N 14 
DAG C5 O5   SING N N 15 
DAG C5 H5   SING N N 16 
DAG C6 H61  SING N N 17 
DAG C6 H62  SING N N 18 
DAG C6 H63  SING N N 19 
DAG O1 HO1  SING N N 20 
DAG O2 HO2  SING N N 21 
DAG O3 HO3  SING N N 22 
DAG N4 HN41 SING N N 23 
DAG N4 HN42 SING N N 24 
# 
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 
DAG SMILES           ACDLabs              10.04 OC1C(N)C(OC(O)C1O)C                                                                  
DAG InChI            InChI                1.02b InChI=1/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m1/s1 
DAG InChIKey         InChI                1.02b RJKBJEZZABBYBA-VFUOTHLCBC                                                            
DAG SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N                                           
DAG SMILES           CACTVS               3.341 C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N                                                   
DAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)N                                         
DAG SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)O)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 
DAG "SYSTEMATIC NAME" ACDLabs              10.04 4-amino-4,6-dideoxy-beta-D-glucopyranose            
DAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-5-amino-6-methyl-oxane-2,3,4-triol 
# 
