data_GL1
# 
_chem_comp.id                                    GL1 
_chem_comp.name                                  1-O-phosphono-alpha-D-galactopyranose 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ALPHA-D-GALACTOSE-1-PHOSPHATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-14 
_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                        260.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GL1 
_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        1Z4O 
_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 
GL1 C1  C1  C 0 1 N N R 4.863 -3.834 13.102 0.101  -0.506 0.672  C1  GL1 1  
GL1 C2  C2  C 0 1 N N R 3.710 -2.825 13.043 -1.034 -1.522 0.526  C2  GL1 2  
GL1 C3  C3  C 0 1 N N S 3.959 -1.779 11.965 -1.905 -1.130 -0.672 C3  GL1 3  
GL1 C4  C4  C 0 1 N N R 5.355 -1.056 12.200 -2.352 0.326  -0.496 C4  GL1 4  
GL1 C5  C5  C 0 1 N N R 6.445 -2.161 12.292 -1.118 1.203  -0.274 C5  GL1 5  
GL1 C6  C6  C 0 1 N N N 7.826 -1.537 12.667 -1.551 2.664  -0.132 C6  GL1 6  
GL1 O1  O1  O 0 1 N N N 5.027 -4.499 11.861 0.874  -0.483 -0.530 O1  GL1 7  
GL1 O2  O2  O 0 1 N N N 2.450 -3.519 12.800 -0.484 -2.824 0.314  O2  GL1 8  
GL1 O3  O3  O 0 1 N N N 2.897 -0.831 11.948 -3.051 -1.982 -0.732 O3  GL1 9  
GL1 O4  O4  O 0 1 N N N 5.270 -0.213 13.376 -3.223 0.425  0.633  O4  GL1 10 
GL1 O5  O5  O 0 1 N N N 6.103 -3.109 13.326 -0.441 0.792  0.912  O5  GL1 11 
GL1 O6  O6  O 0 1 N N N 8.112 -0.617 11.680 -0.393 3.497  -0.045 O6  GL1 12 
GL1 P   P   P 0 1 N N N 4.367 -5.967 11.546 2.380  -0.102 -0.107 P   GL1 13 
GL1 O1P O1P O 0 1 N N N 4.814 -6.488 10.139 2.992  -1.274 0.810  O1P GL1 14 
GL1 O2P O2P O 0 1 N N N 4.919 -6.873 12.679 3.281  0.071  -1.430 O2P GL1 15 
GL1 O3P O3P O 0 1 N N N 2.802 -5.912 11.651 2.373  1.167  0.654  O3P GL1 16 
GL1 H1  H1  H 0 1 N N N 4.632 -4.565 13.910 0.739  -0.792 1.508  H1  GL1 17 
GL1 H2  H2  H 0 1 N N N 3.649 -2.300 14.024 -1.639 -1.525 1.432  H2  GL1 18 
GL1 H3  H3  H 0 1 N N N 3.995 -2.288 10.973 -1.329 -1.228 -1.592 H3  GL1 19 
GL1 H4  H4  H 0 1 N N N 5.629 -0.376 11.359 -2.878 0.657  -1.392 H4  GL1 20 
GL1 H5  H5  H 0 1 N N N 6.504 -2.663 11.298 -0.446 1.105  -1.127 H5  GL1 21 
GL1 H61 1H6 H 0 1 N N N 7.854 -1.107 13.695 -2.150 2.779  0.771  H61 GL1 22 
GL1 H62 2H6 H 0 1 N N N 8.630 -2.295 12.813 -2.143 2.953  -1.001 H62 GL1 23 
GL1 HO2 HO2 H 0 1 N N N 1.735 -2.893 12.763 0.060  -3.027 1.086  HO2 GL1 24 
GL1 HO3 HO3 H 0 1 N N N 3.052 -0.178 11.275 -2.721 -2.886 -0.830 HO3 GL1 25 
GL1 HO4 HO4 H 0 1 N N N 6.104 0.219  13.516 -3.982 -0.147 0.452  HO4 GL1 26 
GL1 HO6 HO6 H 0 1 N N N 8.952 -0.237 11.908 -0.710 4.407  0.043  HO6 GL1 27 
GL1 H1P H1P H 0 1 N N N 4.431 -7.338 9.956  2.979  -2.082 0.278  H1P GL1 28 
GL1 H2P H2P H 0 1 N N N 4.536 -7.723 12.496 4.173  0.298  -1.133 H2P GL1 29 
# 
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 
GL1 C1  C2  SING N N 1  
GL1 C1  O1  SING N N 2  
GL1 C1  O5  SING N N 3  
GL1 C1  H1  SING N N 4  
GL1 C2  C3  SING N N 5  
GL1 C2  O2  SING N N 6  
GL1 C2  H2  SING N N 7  
GL1 C3  C4  SING N N 8  
GL1 C3  O3  SING N N 9  
GL1 C3  H3  SING N N 10 
GL1 C4  C5  SING N N 11 
GL1 C4  O4  SING N N 12 
GL1 C4  H4  SING N N 13 
GL1 C5  C6  SING N N 14 
GL1 C5  O5  SING N N 15 
GL1 C5  H5  SING N N 16 
GL1 C6  O6  SING N N 17 
GL1 C6  H61 SING N N 18 
GL1 C6  H62 SING N N 19 
GL1 O1  P   SING N N 20 
GL1 O2  HO2 SING N N 21 
GL1 O3  HO3 SING N N 22 
GL1 O4  HO4 SING N N 23 
GL1 O6  HO6 SING N N 24 
GL1 P   O1P SING N N 25 
GL1 P   O2P SING N N 26 
GL1 P   O3P DOUB N N 27 
GL1 O1P H1P SING N N 28 
GL1 O2P H2P SING N N 29 
# 
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 
GL1 SMILES           ACDLabs              10.04 O=P(OC1OC(C(O)C(O)C1O)CO)(O)O                                                                                       
GL1 InChI            InChI                1.02b InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1/f/h11-12H 
GL1 InChIKey         InChI                1.02b HXXFSFRBOHSIMQ-XCBBRGGZDN                                                                                           
GL1 SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O                                                                
GL1 SMILES           CACTVS               3.341 OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O                                                                      
GL1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O                                                            
GL1 SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OP(=O)(O)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 
GL1 "SYSTEMATIC NAME" ACDLabs              10.04 1-O-phosphono-alpha-D-galactopyranose                                                 
GL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate" 
# 
