data_G6Q # _chem_comp.id G6Q _chem_comp.name GLUCOSE-6-PHOSPHATE _chem_comp.type NON-POLYMER _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 2001-09-14 _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 260.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G6Q _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 1JXA _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 G6Q C1 C1 C 0 1 N N N 10.965 45.968 40.795 0.312 0.002 -4.989 C1 G6Q 1 G6Q C2 C2 C 0 1 N N R 11.971 46.776 41.630 -0.284 -0.484 -3.694 C2 G6Q 2 G6Q C3 C3 C 0 1 N N S 11.405 48.038 42.168 0.442 0.173 -2.519 C3 G6Q 3 G6Q C4 C4 C 0 1 N N R 12.408 49.085 42.632 -0.163 -0.320 -1.204 C4 G6Q 4 G6Q C5 C5 C 0 1 N N R 11.770 50.011 43.676 0.562 0.337 -0.029 C5 G6Q 5 G6Q C6 C6 C 0 1 N N N 12.864 50.885 44.206 -0.042 -0.157 1.286 C6 G6Q 6 G6Q O1 O1 O 0 1 N N N 10.990 44.758 41.069 0.808 -0.784 -5.759 O1 G6Q 7 G6Q O2 O2 O 0 1 N N N 12.206 45.868 42.718 -1.670 -0.142 -3.649 O2 G6Q 8 G6Q O3 O3 O 0 1 N N N 10.579 47.818 43.338 0.298 1.592 -2.605 O3 G6Q 9 G6Q O4 O4 O 0 1 N N N 13.622 48.633 43.068 -1.550 0.021 -1.159 O4 G6Q 10 G6Q O5 O5 O 0 1 N N N 10.811 50.848 43.026 1.949 -0.004 -0.073 O5 G6Q 11 G6Q O6 O6 O 0 1 N N N 13.162 51.966 43.299 0.635 0.457 2.383 O6 G6Q 12 G6Q P P P 0 1 N N N 14.682 52.494 43.241 -0.049 -0.104 3.727 P G6Q 13 G6Q O1P O1P O 0 1 N N N 14.982 53.240 41.985 0.098 -1.576 3.777 O1P G6Q 14 G6Q O2P O2P O 0 1 N N N 14.938 53.446 44.333 0.670 0.550 5.010 O2P G6Q 15 G6Q O3P O3P O 0 1 N N N 15.632 51.370 43.334 -1.612 0.278 3.734 O3P G6Q 16 G6Q H1 H1 H 0 1 N N N 10.239 46.251 40.014 0.295 1.055 -5.229 H1 G6Q 17 G6Q H2 H2 H 0 1 N N N 12.863 47.091 41.040 -0.174 -1.567 -3.628 H2 G6Q 18 G6Q H3 H3 H 0 1 N N N 10.847 48.411 41.278 1.499 -0.087 -2.553 H3 G6Q 19 G6Q H4 H4 H 0 1 N N N 12.658 49.642 41.699 -0.054 -1.403 -1.138 H4 G6Q 20 G6Q H5 H5 H 0 1 N N N 11.277 49.424 44.486 0.453 1.420 -0.095 H5 G6Q 21 G6Q H61 1H6 H 0 1 N N N 13.777 50.293 44.450 -1.100 0.104 1.320 H61 G6Q 22 G6Q H62 2H6 H 0 1 N N N 12.626 51.263 45.228 0.066 -1.239 1.352 H62 G6Q 23 G6Q HO2 HO2 H 0 1 N N N 12.828 46.367 43.234 -1.722 0.821 -3.710 HO2 G6Q 24 G6Q HO3 HO3 H 0 1 N N N 10.217 48.626 43.682 -0.649 1.780 -2.572 HO3 G6Q 25 G6Q HO4 HO4 H 0 1 N N N 14.248 49.286 43.358 -1.602 0.985 -1.220 HO4 G6Q 26 G6Q HO5 HO5 H 0 1 N N N 10.416 51.421 43.672 2.001 -0.968 -0.013 HO5 G6Q 27 G6Q HOP2 2HOP H 0 0 N N N 15.835 53.758 44.299 0.231 0.187 5.792 HOP2 G6Q 28 G6Q HOP3 3HOP H 0 0 N N N 16.529 51.682 43.300 -1.663 1.243 3.701 HOP3 G6Q 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 G6Q C1 C2 SING N N 1 G6Q C1 O1 DOUB N N 2 G6Q C1 H1 SING N N 3 G6Q C2 C3 SING N N 4 G6Q C2 O2 SING N N 5 G6Q C2 H2 SING N N 6 G6Q C3 C4 SING N N 7 G6Q C3 O3 SING N N 8 G6Q C3 H3 SING N N 9 G6Q C4 C5 SING N N 10 G6Q C4 O4 SING N N 11 G6Q C4 H4 SING N N 12 G6Q C5 C6 SING N N 13 G6Q C5 O5 SING N N 14 G6Q C5 H5 SING N N 15 G6Q C6 O6 SING N N 16 G6Q C6 H61 SING N N 17 G6Q C6 H62 SING N N 18 G6Q O2 HO2 SING N N 19 G6Q O3 HO3 SING N N 20 G6Q O4 HO4 SING N N 21 G6Q O5 HO5 SING N N 22 G6Q O6 P SING N N 23 G6Q P O1P DOUB N N 24 G6Q P O2P SING N N 25 G6Q P O3P SING N N 26 G6Q O2P HOP2 SING N N 27 G6Q O3P HOP3 SING N N 28 # 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 G6Q SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(O)C(O)C(O)C=O" G6Q SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C=O" G6Q SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C=O" G6Q SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O" G6Q SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O" G6Q InChI InChI 1.03 "InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1" G6Q InChIKey InChI 1.03 VFRROHXSMXFLSN-SLPGGIOYSA-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 G6Q "SYSTEMATIC NAME" ACDLabs 10.04 6-O-phosphono-D-glucose G6Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-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 G6Q "Create component" 2001-09-14 RCSB G6Q "Modify descriptor" 2011-06-04 RCSB #