data_GL6
# 
_chem_comp.id                                    GL6 
_chem_comp.name                                  "(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YL)-PHOSPHORAMIDIC ACID DIMETHYL ESTER" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C8 H18 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-09-06 
_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                        287.204 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GL6 
_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        1XC7 
_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 
GL6 P    P    P 0 1 N N N 35.598 24.255 29.611 -2.077 -0.361 0.155  P    GL6 1  
GL6 O11  O11  O 0 1 N N N 34.282 24.573 30.141 -3.502 -0.723 -0.015 O11  GL6 2  
GL6 O13  O13  O 0 1 N N N 36.463 25.475 29.185 -1.966 0.976  1.046  O13  GL6 3  
GL6 O12  O12  O 0 1 N N N 36.502 23.531 30.686 -1.302 -1.563 0.894  O12  GL6 4  
GL6 O2   O2   O 0 1 N N N 34.440 24.563 25.964 -0.317 2.529  -1.158 O2   GL6 5  
GL6 O3   O3   O 0 1 N N N 33.036 22.726 24.093 1.933  2.869  0.636  O3   GL6 6  
GL6 O4   O4   O 0 1 N N N 31.483 20.769 25.323 3.769  0.630  0.580  O4   GL6 7  
GL6 O5   O5   O 0 1 N N N 33.954 21.518 27.994 0.582  -0.929 -0.342 O5   GL6 8  
GL6 O6   O6   O 0 1 N N N 33.372 18.770 27.262 2.408  -3.143 -0.443 O6   GL6 9  
GL6 N1   N1   N 0 1 N N N 35.500 23.338 28.252 -1.382 -0.089 -1.353 N1   GL6 10 
GL6 C1   C1   C 0 1 N N R 34.221 22.932 27.699 0.051  0.139  -1.123 C1   GL6 11 
GL6 C15  C15  C 0 1 N N N 37.919 23.659 30.771 -1.631 -2.762 0.189  C15  GL6 12 
GL6 C16  C16  C 0 1 N N N 35.887 26.486 28.339 -2.942 1.890  0.542  C16  GL6 13 
GL6 C2   C2   C 0 1 N N R 34.247 23.141 26.162 0.242  1.466  -0.384 C2   GL6 14 
GL6 C3   C3   C 0 1 N N S 32.955 22.660 25.537 1.741  1.713  -0.181 C3   GL6 15 
GL6 C4   C4   C 0 1 N N S 32.722 21.205 25.918 2.349  0.488  0.511  C4   GL6 16 
GL6 C5   C5   C 0 1 N N R 32.665 21.058 27.457 1.998  -0.766 -0.294 C5   GL6 17 
GL6 C6   C6   C 0 1 N N N 32.442 19.641 27.931 2.629  -1.990 0.372  C6   GL6 18 
GL6 HO2  HO2  H 0 1 N N N 34.456 24.691 25.023 -0.169 3.345  -0.661 HO2  GL6 19 
GL6 HO3  HO3  H 0 1 N N N 32.225 22.424 23.701 1.537  3.614  0.163  HO3  GL6 20 
GL6 HO4  HO4  H 0 1 N N N 31.338 19.861 25.561 3.945  1.430  1.094  HO4  GL6 21 
GL6 HO6  HO6  H 0 1 N N N 33.232 17.879 27.560 2.820  -3.890 0.012  HO6  GL6 22 
GL6 HN1  HN1  H 0 1 N N N 36.058 22.497 28.401 -1.459 -0.954 -1.868 HN1  GL6 23 
GL6 H1   H1   H 0 1 N N N 33.415 23.549 28.159 0.569  0.180  -2.081 H1   GL6 24 
GL6 H151 1H15 H 0 0 N N N 38.141 24.749 30.843 -1.127 -3.608 0.655  H151 GL6 25 
GL6 H152 2H15 H 0 0 N N N 38.557 23.148 31.530 -2.709 -2.918 0.222  H152 GL6 26 
GL6 H153 3H15 H 0 0 N N N 38.329 23.389 29.770 -1.308 -2.673 -0.848 H153 GL6 27 
GL6 H161 1H16 H 0 0 N N N 34.952 26.861 28.817 -2.733 2.104  -0.506 H161 GL6 28 
GL6 H162 2H16 H 0 0 N N N 36.507 27.361 28.034 -3.934 1.447  0.630  H162 GL6 29 
GL6 H163 3H16 H 0 0 N N N 35.484 25.997 27.422 -2.905 2.815  1.117  H163 GL6 30 
GL6 H2   H2   H 0 1 N N N 35.062 22.556 25.674 -0.255 1.420  0.585  H2   GL6 31 
GL6 H3   H3   H 0 1 N N N 32.126 23.310 25.903 2.222  1.863  -1.147 H3   GL6 32 
GL6 H4   H4   H 0 1 N N N 33.561 20.574 25.543 1.942  0.399  1.519  H4   GL6 33 
GL6 H5   H5   H 0 1 N N N 31.797 21.659 27.815 2.386  -0.665 -1.308 H5   GL6 34 
GL6 H61  1H6  H 0 1 N N N 32.499 19.551 29.041 3.700  -1.828 0.489  H61  GL6 35 
GL6 H62  2H6  H 0 1 N N N 31.385 19.312 27.802 2.176  -2.145 1.351  H62  GL6 36 
# 
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 
GL6 P   O11  DOUB N N 1  
GL6 P   O13  SING N N 2  
GL6 P   O12  SING N N 3  
GL6 P   N1   SING N N 4  
GL6 O13 C16  SING N N 5  
GL6 O12 C15  SING N N 6  
GL6 O2  C2   SING N N 7  
GL6 O2  HO2  SING N N 8  
GL6 O3  C3   SING N N 9  
GL6 O3  HO3  SING N N 10 
GL6 O4  C4   SING N N 11 
GL6 O4  HO4  SING N N 12 
GL6 O5  C1   SING N N 13 
GL6 O5  C5   SING N N 14 
GL6 O6  C6   SING N N 15 
GL6 O6  HO6  SING N N 16 
GL6 N1  C1   SING N N 17 
GL6 N1  HN1  SING N N 18 
GL6 C1  C2   SING N N 19 
GL6 C1  H1   SING N N 20 
GL6 C15 H151 SING N N 21 
GL6 C15 H152 SING N N 22 
GL6 C15 H153 SING N N 23 
GL6 C16 H161 SING N N 24 
GL6 C16 H162 SING N N 25 
GL6 C16 H163 SING N N 26 
GL6 C2  C3   SING N N 27 
GL6 C2  H2   SING N N 28 
GL6 C3  C4   SING N N 29 
GL6 C3  H3   SING N N 30 
GL6 C4  C5   SING N N 31 
GL6 C4  H4   SING N N 32 
GL6 C5  C6   SING N N 33 
GL6 C5  H5   SING N N 34 
GL6 C6  H61  SING N N 35 
GL6 C6  H62  SING N N 36 
# 
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 
GL6 SMILES           ACDLabs              10.04 O=P(OC)(OC)NC1OC(C(O)C(O)C1O)CO                                                                                              
GL6 InChI            InChI                1.02b InChI=1/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6+,7-,8-/m1/s1/f/h9H 
GL6 InChIKey         InChI                1.02b LJBUJRWZZYUNKX-MTVNJSMADJ                                                                                                    
GL6 SMILES_CANONICAL CACTVS               3.341 CO[P](=O)(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC                                                                      
GL6 SMILES           CACTVS               3.341 CO[P](=O)(N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC                                                                             
GL6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COP(=O)(N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC                                                                      
GL6 SMILES           "OpenEye OEToolkits" 1.5.0 COP(=O)(NC1C(C(C(C(O1)CO)O)O)O)OC                                                                                            
# 
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 
GL6 "SYSTEMATIC NAME" ACDLabs              10.04 N-(dimethoxyphosphoryl)-beta-D-glucopyranosylamine                               
GL6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-(dimethoxyphosphorylamino)-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
