data_DG6 # _chem_comp.id DG6 _chem_comp.name 2-DEOXY-GLUCITOL-6-PHOSPHATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-07-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 246.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DG6 _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 1JKI _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 DG6 C1 C1 C 0 1 N N N -7.063 39.772 9.317 5.178 0.260 0.100 C1 DG6 1 DG6 O1 O1 O 0 1 N N N -7.241 38.574 8.567 6.270 -0.578 0.484 O1 DG6 2 DG6 C2 C2 C 0 1 N N N -8.454 40.637 9.388 3.859 -0.466 0.369 C2 DG6 3 DG6 C3 C3 C 0 1 N N R -9.697 39.728 9.961 2.690 0.431 -0.041 C3 DG6 4 DG6 O3 O3 O 0 1 N N N -10.485 40.420 10.935 2.724 0.641 -1.454 O3 DG6 5 DG6 C4 C4 C 0 1 N N S -10.648 39.247 8.747 1.371 -0.243 0.342 C4 DG6 6 DG6 O4 O4 O 0 1 N N N -9.998 38.033 8.186 1.317 -1.549 -0.236 O4 DG6 7 DG6 C5 C5 C 0 1 N N R -10.769 40.433 7.640 0.200 0.594 -0.179 C5 DG6 8 DG6 O5 O5 O 0 1 N N N -9.789 40.448 6.566 0.254 1.900 0.399 O5 DG6 9 DG6 C6 C6 C 0 1 N N N -11.838 41.677 7.781 -1.119 -0.080 0.204 C6 DG6 10 DG6 O6 O6 O 0 1 N N N -13.339 41.486 7.770 -2.208 0.637 -0.381 O6 DG6 11 DG6 P P P 0 1 N N N -14.272 42.919 7.158 -3.556 -0.123 0.062 P DG6 12 DG6 O1P O1P O 0 1 N N N -14.417 43.870 8.149 -4.835 0.708 -0.455 O1P DG6 13 DG6 O2P O2P O 0 1 N N N -13.633 43.580 6.070 -3.578 -1.597 -0.584 O2P DG6 14 DG6 O3P O3P O 0 1 N N N -15.518 42.450 6.773 -3.601 -0.230 1.537 O3P DG6 15 DG6 HC11 1HC1 H 0 0 N N N -6.295 40.384 8.822 5.209 1.184 0.678 HC11 DG6 16 DG6 HC12 2HC1 H 0 0 N N N -6.753 39.510 10.339 5.255 0.493 -0.962 HC12 DG6 17 DG6 HO1 HO1 H 0 1 N N N -7.281 38.783 7.641 7.080 -0.083 0.298 HO1 DG6 18 DG6 HC21 1HC2 H 0 0 N N N -8.708 40.970 8.371 3.828 -1.390 -0.208 HC21 DG6 19 DG6 HC22 2HC2 H 0 0 N N N -8.304 41.496 10.058 3.782 -0.699 1.432 HC22 DG6 20 DG6 HC3 HC3 H 0 1 N N N -9.245 38.856 10.456 2.770 1.390 0.470 HC3 DG6 21 DG6 HO3 HO3 H 0 1 N N N -9.963 40.573 11.714 2.650 -0.230 -1.868 HO3 DG6 22 DG6 HC4 HC4 H 0 1 N N N -11.673 39.020 9.077 1.305 -0.322 1.427 HC4 DG6 23 DG6 HO4 HO4 H 0 1 N N N -9.859 38.150 7.253 1.378 -1.433 -1.194 HO4 DG6 24 DG6 HC5 HC5 H 0 1 N N N -11.766 40.061 7.364 0.265 0.674 -1.264 HC5 DG6 25 DG6 HO5 HO5 H 0 1 N N N -10.237 40.451 5.728 0.193 1.784 1.357 HO5 DG6 26 DG6 HC61 1HC6 H 0 0 N N N -11.673 42.225 6.842 -1.122 -1.107 -0.161 HC61 DG6 27 DG6 HC62 2HC6 H 0 0 N N N -11.615 42.138 8.754 -1.225 -0.080 1.289 HC62 DG6 28 DG6 H1P H1P H 0 1 N N N -14.450 43.442 8.997 -5.619 0.220 -0.170 H1P DG6 29 DG6 H2P H2P H 0 1 N N N -13.491 44.492 6.293 -3.548 -1.483 -1.544 H2P DG6 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 DG6 C1 O1 SING N N 1 DG6 C1 C2 SING N N 2 DG6 C1 HC11 SING N N 3 DG6 C1 HC12 SING N N 4 DG6 O1 HO1 SING N N 5 DG6 C2 C3 SING N N 6 DG6 C2 HC21 SING N N 7 DG6 C2 HC22 SING N N 8 DG6 C3 O3 SING N N 9 DG6 C3 C4 SING N N 10 DG6 C3 HC3 SING N N 11 DG6 O3 HO3 SING N N 12 DG6 C4 O4 SING N N 13 DG6 C4 C5 SING N N 14 DG6 C4 HC4 SING N N 15 DG6 O4 HO4 SING N N 16 DG6 C5 O5 SING N N 17 DG6 C5 C6 SING N N 18 DG6 C5 HC5 SING N N 19 DG6 O5 HO5 SING N N 20 DG6 C6 O6 SING N N 21 DG6 C6 HC61 SING N N 22 DG6 C6 HC62 SING N N 23 DG6 O6 P SING N N 24 DG6 P O1P SING N N 25 DG6 P O2P SING N N 26 DG6 P O3P DOUB N N 27 DG6 O1P H1P SING N N 28 DG6 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 DG6 SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(O)CCO" DG6 SMILES_CANONICAL CACTVS 3.341 "OCC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O" DG6 SMILES CACTVS 3.341 "OCC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" DG6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CO)[C@H]([C@@H](C(COP(=O)(O)O)O)O)O" DG6 SMILES "OpenEye OEToolkits" 1.5.0 "C(CO)C(C(C(COP(=O)(O)O)O)O)O" DG6 InChI InChI 1.03 "InChI=1S/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1" DG6 InChIKey InChI 1.03 KLPBNGZTTQNYHR-PBXRRBTRSA-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 DG6 "SYSTEMATIC NAME" ACDLabs 10.04 2-deoxy-6-O-phosphono-D-arabino-hexitol DG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S,4R)-2,3,4,6-tetrahydroxyhexyl] 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 DG6 "Create component" 2001-07-19 RCSB DG6 "Modify descriptor" 2011-06-04 RCSB #