data_G6P
# 
_chem_comp.id                                    G6P 
_chem_comp.name                                  ALPHA-D-GLUCOSE-6-PHOSPHATE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C6 H13 O9 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                        260.136 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G6P 
_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        2HO7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
G6P C1   C1   C 0 1 N N S 44.874 11.421 14.040 -2.098 -1.584 0.180  C1   G6P 1  
G6P C2   C2   C 0 1 N N R 43.583 12.220 13.727 -3.176 -0.562 0.548  C2   G6P 2  
G6P C3   C3   C 0 1 N N S 43.470 12.387 12.200 -2.872 0.763  -0.158 C3   G6P 3  
G6P C4   C4   C 0 1 N N S 44.710 13.149 11.707 -1.436 1.180  0.183  C4   G6P 4  
G6P C5   C5   C 0 1 N N R 45.974 12.327 12.082 -0.488 0.028  -0.157 C5   G6P 5  
G6P C6   C6   C 0 1 N N N 47.223 13.100 11.621 0.951  0.448  0.149  C6   G6P 6  
G6P O1   O1   O 0 1 N N N 44.814 10.105 13.461 -2.074 -1.760 -1.238 O1   G6P 7  
G6P O2   O2   O 0 1 N N N 42.411 11.493 14.229 -4.454 -1.044 0.128  O2   G6P 8  
G6P O3   O3   O 0 1 N N N 42.287 13.129 11.880 -3.782 1.769  0.291  O3   G6P 9  
G6P O4   O4   O 0 1 N N N 44.634 13.309 10.274 -1.079 2.334  -0.580 O4   G6P 10 
G6P O5   O5   O 0 1 N N N 46.041 12.148 13.530 -0.823 -1.119 0.622  O5   G6P 11 
G6P O6   O6   O 0 1 N N N 48.415 12.378 11.954 1.848  -0.578 -0.282 O6   G6P 12 
G6P P    P    P 0 1 N N N 49.697 13.253 11.476 3.336  -0.072 0.068  P    G6P 13 
G6P O1P  O1P  O 0 1 N N N 49.710 14.562 12.175 4.393  -1.237 -0.271 O1P  G6P 14 
G6P O2P  O2P  O 0 1 N N N 51.045 12.448 11.829 3.678  1.235  -0.807 O2P  G6P 15 
G6P O3P  O3P  O 0 1 N N N 49.632 13.513 9.888  3.416  0.263  1.508  O3P  G6P 16 
G6P H1   H1   H 0 1 N N N 44.964 11.310 15.131 -2.322 -2.536 0.660  H1   G6P 17 
G6P H2   H2   H 0 1 N N N 43.626 13.205 14.215 -3.180 -0.409 1.627  H2   G6P 18 
G6P H3   H3   H 0 1 N N N 43.411 11.402 11.714 -2.970 0.635  -1.236 H3   G6P 19 
G6P H4   H4   H 0 1 N N N 44.760 14.143 12.175 -1.366 1.409  1.246  H4   G6P 20 
G6P H5   H5   H 0 1 N N N 45.927 11.342 11.594 -0.578 -0.215 -1.216 H5   G6P 21 
G6P H61  1H6  H 0 1 N N N 47.244 14.080 12.121 1.178  1.374  -0.378 H61  G6P 22 
G6P H62  2H6  H 0 1 N N N 47.179 13.228 10.529 1.064  0.602  1.222  H62  G6P 23 
G6P HO1  HO1  H 0 1 N N N 44.801 10.176 12.514 -1.384 -2.411 -1.427 HO1  G6P 24 
G6P HO2  HO2  H 0 1 N N N 42.510 11.336 15.161 -4.605 -1.878 0.595  HO2  G6P 25 
G6P HO3  HO3  H 0 1 N N N 41.791 13.293 12.674 -4.670 1.466  0.057  HO3  G6P 26 
G6P HO4  HO4  H 0 1 N N N 44.617 14.234 10.059 -1.699 3.034  -0.335 HO4  G6P 27 
G6P HO1P HO1P H 0 0 N N N 49.713 14.420 13.114 5.269  -0.894 -0.047 HO1P G6P 28 
G6P HO2P HO2P H 0 0 N N N 51.537 12.289 11.032 3.614  0.974  -1.736 HO2P G6P 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 
G6P C1  C2   SING N N 1  
G6P C1  O1   SING N N 2  
G6P C1  O5   SING N N 3  
G6P C1  H1   SING N N 4  
G6P C2  C3   SING N N 5  
G6P C2  O2   SING N N 6  
G6P C2  H2   SING N N 7  
G6P C3  C4   SING N N 8  
G6P C3  O3   SING N N 9  
G6P C3  H3   SING N N 10 
G6P C4  C5   SING N N 11 
G6P C4  O4   SING N N 12 
G6P C4  H4   SING N N 13 
G6P C5  C6   SING N N 14 
G6P C5  O5   SING N N 15 
G6P C5  H5   SING N N 16 
G6P C6  O6   SING N N 17 
G6P C6  H61  SING N N 18 
G6P C6  H62  SING N N 19 
G6P O1  HO1  SING N N 20 
G6P O2  HO2  SING N N 21 
G6P O3  HO3  SING N N 22 
G6P O4  HO4  SING N N 23 
G6P O6  P    SING N N 24 
G6P P   O1P  SING N N 25 
G6P P   O2P  SING N N 26 
G6P P   O3P  DOUB N N 27 
G6P O1P HO1P SING N N 28 
G6P O2P HO2P 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 
G6P SMILES           ACDLabs              10.04 O=P(O)(O)OCC1OC(O)C(O)C(O)C1O                                                                                       
G6P InChI            InChI                1.02b InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1/f/h11-12H 
G6P InChIKey         InChI                1.02b NBSCHQHZLSJFNQ-ZPPHWBMEDK                                                                                           
G6P SMILES_CANONICAL CACTVS               3.341 O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O                                                                
G6P SMILES           CACTVS               3.341 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O                                                                      
G6P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O                                                             
G6P SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)O)O)O)O)OP(=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 
G6P "SYSTEMATIC NAME" ACDLabs              10.04 6-O-phosphono-alpha-D-glucopyranose                                           
G6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate" 
# 
