data_KPG
# 
_chem_comp.id                                    KPG 
_chem_comp.name                                  "[(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-01 
_chem_comp.pdbx_modified_date                    2012-01-06 
_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                        276.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KPG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3QVT 
_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 
KPG P    P    P 0 1 N N N 12.559 37.318 11.063 -3.862 -0.512 -0.066 P    KPG 1  
KPG C1   C1   C 0 1 N N N 8.124  36.437 13.798 4.108  -0.939 0.524  C1   KPG 2  
KPG C2   C2   C 0 1 N N S 8.331  34.938 13.937 3.334  0.146  -0.228 C2   KPG 3  
KPG O2   O2   O 0 1 N N N 8.366  34.341 12.625 3.430  -0.089 -1.635 O2   KPG 4  
KPG C3   C3   C 0 1 N N R 9.637  34.701 14.701 1.864  0.110  0.195  C3   KPG 5  
KPG O3   O3   O 0 1 N N N 9.551  33.652 15.669 1.768  0.345  1.601  O3   KPG 6  
KPG C4   C4   C 0 1 N N S 10.767 34.399 13.748 1.090  1.195  -0.557 C4   KPG 7  
KPG O4   O4   O 0 1 N N N 11.194 33.062 13.956 1.715  2.462  -0.341 O4   KPG 8  
KPG C5   C5   C 0 1 N N N 11.884 35.344 14.082 -0.328 1.242  -0.052 C5   KPG 9  
KPG O5   O5   O 0 1 N N N 12.712 35.066 14.917 -0.681 2.139  0.676  O5   KPG 10 
KPG C6   C6   C 0 1 N N N 11.989 36.644 13.344 -1.308 0.170  -0.454 C6   KPG 11 
KPG O6   O6   O 0 1 N N N 13.001 36.483 12.360 -2.576 0.433  0.148  O6   KPG 12 
KPG O11  O11  O 0 1 N N N 8.155  37.066 15.084 3.631  -2.226 0.127  O11  KPG 13 
KPG O12  O12  O 0 1 N N N 6.831  36.649 13.231 5.499  -0.831 0.217  O12  KPG 14 
KPG O1P  O1P  O 0 1 N N N 13.840 37.627 10.145 -4.127 -0.663 -1.514 O1P  KPG 15 
KPG O2P  O2P  O 0 1 N N N 11.494 36.397 10.281 -3.578 -1.959 0.581  O2P  KPG 16 
KPG O3P  O3P  O 0 1 N N N 11.849 38.680 11.528 -5.142 0.153  0.648  O3P  KPG 17 
KPG H2   H2   H 0 1 N N N 7.506  34.473 14.497 3.756  1.122  0.007  H2   KPG 18 
KPG HO2  HO2  H 0 1 N N N 8.495  33.403 12.707 3.073  -0.942 -1.916 HO2  KPG 19 
KPG H3   H3   H 0 1 N N N 9.834  35.636 15.246 1.442  -0.867 -0.040 H3   KPG 20 
KPG HO3  HO3  H 0 1 N N N 10.389 33.555 16.107 2.125  1.198  1.883  HO3  KPG 21 
KPG H4   H4   H 0 1 N N N 10.457 34.517 12.699 1.089  0.968  -1.623 H4   KPG 22 
KPG HO4  HO4  H 0 1 N N N 12.012 33.062 14.439 1.752  2.730  0.587  HO4  KPG 23 
KPG H6   H6   H 0 1 N N N 11.029 36.891 12.867 -1.415 0.164  -1.539 H6   KPG 24 
KPG H6A  H6A  H 0 1 N N N 12.256 37.456 14.037 -0.941 -0.801 -0.120 H6A  KPG 25 
KPG HO11 HO11 H 0 0 N N N 9.009  36.937 15.480 3.729  -2.408 -0.818 HO11 KPG 26 
KPG HO12 HO12 H 0 0 N N N 6.677  37.581 13.133 6.052  -1.490 0.660  HO12 KPG 27 
KPG HO2P HO2P H 0 0 N N N 11.821 36.203 9.411  -3.396 -1.936 1.531  HO2P KPG 28 
KPG HO3P HO3P H 0 0 N N N 12.322 39.422 11.171 -5.955 -0.364 0.559  HO3P KPG 29 
KPG H1   H1   H 0 1 N N N 8.920  36.861 13.168 3.961  -0.812 1.597  H1   KPG 30 
# 
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 
KPG O1P P    DOUB N N 1  
KPG O2P P    SING N N 2  
KPG P   O3P  SING N N 3  
KPG P   O6   SING N N 4  
KPG O12 C1   SING N N 5  
KPG C1  C2   SING N N 6  
KPG C1  O11  SING N N 7  
KPG O2  C2   SING N N 8  
KPG C2  C3   SING N N 9  
KPG C2  H2   SING N N 10 
KPG O2  HO2  SING N N 11 
KPG C4  C3   SING N N 12 
KPG C3  O3   SING N N 13 
KPG C3  H3   SING N N 14 
KPG O3  HO3  SING N N 15 
KPG C4  O4   SING N N 16 
KPG C4  C5   SING N N 17 
KPG C4  H4   SING N N 18 
KPG O4  HO4  SING N N 19 
KPG C6  C5   SING N N 20 
KPG C5  O5   DOUB N N 21 
KPG O6  C6   SING N N 22 
KPG C6  H6   SING N N 23 
KPG C6  H6A  SING N N 24 
KPG O11 HO11 SING N N 25 
KPG O12 HO12 SING N N 26 
KPG O2P HO2P SING N N 27 
KPG O3P HO3P SING N N 28 
KPG C1  H1   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 
KPG SMILES_CANONICAL CACTVS               3.370 "OC(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O"                                                          
KPG SMILES           CACTVS               3.370 "OC(O)[CH](O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O"                                                               
KPG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(C(=O)[C@H]([C@@H]([C@@H](C(O)O)O)O)O)OP(=O)(O)O"                                                          
KPG SMILES           "OpenEye OEToolkits" 1.7.0 "C(C(=O)C(C(C(C(O)O)O)O)O)OP(=O)(O)O"                                                                        
KPG InChI            InChI                1.03  "InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h3-6,8-12H,1H2,(H2,13,14,15)/t3-,4+,5+/m1/s1" 
KPG InChIKey         InChI                1.03  GGBBRMAUDBKNLU-WISUUJSJSA-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 
KPG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KPG "Create component"  2011-03-01 RCSB 
KPG "Modify descriptor" 2011-06-04 RCSB 
# 
