data_D6G
# 
_chem_comp.id                                    D6G 
_chem_comp.name                                  2-DEOXY-GLUCOSE-6-PHOSPHATE 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 O8 P" 
_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                        244.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D6G 
_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        2PRI 
_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 
D6G C1   C1   C 0 1 N N S 25.061 5.570 50.742 -1.786 0.234  -2.269 C1   D6G 1  
D6G C2   C2   C 0 1 N N N 23.800 4.646 50.974 -0.833 0.614  -3.404 C2   D6G 2  
D6G C3   C3   C 0 1 N N R 24.026 3.641 52.139 0.497  -0.119 -3.205 C3   D6G 3  
D6G C4   C4   C 0 1 N N S 25.343 2.839 51.949 1.014  0.177  -1.792 C4   D6G 4  
D6G C5   C5   C 0 1 N N R 26.573 3.837 51.701 -0.078 -0.169 -0.779 C5   D6G 5  
D6G C6   C6   C 0 1 N N N 27.814 3.088 51.298 0.438  0.092  0.636  C6   D6G 6  
D6G O1   O1   O 0 1 N Y N 25.254 6.561 51.757 -1.985 -1.180 -2.268 O1   D6G 7  
D6G O3   O3   O 0 1 N N N 22.959 2.713 52.273 1.446  0.337  -4.171 O3   D6G 8  
D6G O4   O4   O 0 1 N N N 25.540 2.055 53.129 2.176  -0.611 -1.533 O4   D6G 9  
D6G O5   O5   O 0 1 N N N 26.269 4.748 50.616 -1.230 0.635  -1.018 O5   D6G 10 
D6G O6   O6   O 0 1 N N N 28.946 3.911 51.413 -0.581 -0.230 1.583  O6   D6G 11 
D6G P    P    P 0 1 N N N 30.489 3.382 51.326 0.028  0.067  3.043  P    D6G 12 
D6G O1P  O1P  O 0 1 N N N 30.651 2.433 52.485 0.400  1.496  3.140  O1P  D6G 13 
D6G O2P  O2P  O 0 1 N N N 31.409 4.545 51.503 -1.073 -0.276 4.166  O2P  D6G 14 
D6G O3P  O3P  O 0 1 N N N 30.551 2.805 49.909 1.334  -0.844 3.276  O3P  D6G 15 
D6G H1   H1   H 0 1 N N N 24.863 6.126 49.796 -2.744 0.734  -2.416 H1   D6G 16 
D6G H21  1H2  H 0 1 N N N 22.877 5.251 51.133 -1.270 0.323  -4.359 H21  D6G 17 
D6G H22  2H2  H 0 1 N N N 23.504 4.120 50.036 -0.662 1.690  -3.392 H22  D6G 18 
D6G H3   H3   H 0 1 N N N 24.084 4.262 53.062 0.345  -1.192 -3.321 H3   D6G 19 
D6G H4   H4   H 0 1 N N N 25.278 2.173 51.056 1.265  1.235  -1.710 H4   D6G 20 
D6G H5   H5   H 0 1 N N N 26.742 4.383 52.658 -0.344 -1.221 -0.878 H5   D6G 21 
D6G H61  1H6  H 0 1 N N N 27.930 2.140 51.873 1.316  -0.525 0.822  H61  D6G 22 
D6G H62  2H6  H 0 1 N N N 27.721 2.652 50.276 0.706  1.144  0.736  H62  D6G 23 
D6G HO1  HO1  H 0 1 N N N 26.012 7.116 51.617 -2.591 -1.378 -1.541 HO1  D6G 24 
D6G HO3  HO3  H 0 1 N N N 23.097 2.099 52.984 1.074  0.141  -5.042 HO3  D6G 25 
D6G HO4  HO4  H 0 1 N N N 26.345 1.564 53.012 2.835  -0.365 -2.197 HO4  D6G 26 
D6G HOP2 2HOP H 0 0 N N N 32.306 4.237 51.452 -0.668 -0.084 5.023  HOP2 D6G 27 
D6G HOP3 3HOP H 0 0 N N N 31.448 2.497 49.858 1.048  -1.765 3.205  HOP3 D6G 28 
# 
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 
D6G C1  C2   SING N N 1  
D6G C1  O1   SING N N 2  
D6G C1  O5   SING N N 3  
D6G C1  H1   SING N N 4  
D6G C2  C3   SING N N 5  
D6G C2  H21  SING N N 6  
D6G C2  H22  SING N N 7  
D6G C3  C4   SING N N 8  
D6G C3  O3   SING N N 9  
D6G C3  H3   SING N N 10 
D6G C4  C5   SING N N 11 
D6G C4  O4   SING N N 12 
D6G C4  H4   SING N N 13 
D6G C5  C6   SING N N 14 
D6G C5  O5   SING N N 15 
D6G C5  H5   SING N N 16 
D6G C6  O6   SING N N 17 
D6G C6  H61  SING N N 18 
D6G C6  H62  SING N N 19 
D6G O1  HO1  SING N N 20 
D6G O3  HO3  SING N N 21 
D6G O4  HO4  SING N N 22 
D6G O6  P    SING N N 23 
D6G P   O1P  DOUB N N 24 
D6G P   O2P  SING N N 25 
D6G P   O3P  SING N N 26 
D6G O2P HOP2 SING N N 27 
D6G O3P HOP3 SING N N 28 
# 
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 
D6G SMILES           ACDLabs              10.04 O=P(O)(O)OCC1OC(O)CC(O)C1O                                                                                     
D6G InChI            InChI                1.02b InChI=1/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+,6+/m1/s1/f/h10-11H 
D6G InChIKey         InChI                1.02b UQJFZAAGZAYVKZ-YLQVHKAPDC                                                                                      
D6G SMILES_CANONICAL CACTVS               3.341 O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)O1                                                              
D6G SMILES           CACTVS               3.341 O[CH]1C[CH](O)[CH](O)[CH](CO[P](O)(O)=O)O1                                                                     
D6G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O                                                                 
D6G SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(OC1O)COP(=O)(O)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 
D6G "SYSTEMATIC NAME" ACDLabs              10.04 2-deoxy-6-O-phosphono-alpha-D-arabino-hexopyranose                     
D6G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,6S)-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate" 
# 
