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 #