data_BG6 # _chem_comp.id BG6 _chem_comp.name 6-O-phosphono-beta-D-glucopyranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O9 P" _chem_comp.mon_nstd_parent_comp_id BGC _chem_comp.pdbx_synonyms "BETA-D-GLUCOSE-6-PHOSPHATE; 6-O-phosphono-beta-D-glucose; 6-O-phosphono-D-glucose; 6-O-phosphono-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-29 _chem_comp.pdbx_modified_date 2020-07-17 _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 BG6 _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 1E77 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 BG6 BETA-D-GLUCOSE-6-PHOSPHATE PDB ? 2 BG6 6-O-phosphono-beta-D-glucose PDB ? 3 BG6 6-O-phosphono-D-glucose PDB ? 4 BG6 6-O-phosphono-glucose PDB ? # # 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 BG6 C1 C1 C 0 1 N N R 78.679 -5.533 27.541 1.427 0.289 -2.105 C1 BG6 1 BG6 C2 C2 C 0 1 N N R 77.987 -5.693 28.903 0.465 -0.244 -3.169 C2 BG6 2 BG6 O1 O1 O 0 1 N Y N 79.116 -4.226 27.401 2.763 -0.096 -2.437 O1 BG6 3 BG6 O5 O5 O 0 1 N N N 77.755 -5.791 26.470 1.082 -0.248 -0.830 O5 BG6 4 BG6 C3 C3 C 0 1 N N S 77.349 -7.078 29.027 -0.959 0.204 -2.823 C3 BG6 5 BG6 O2 O2 O 0 1 N N N 78.925 -5.490 29.949 0.832 0.274 -4.449 O2 BG6 6 BG6 C4 C4 C 0 1 N N S 76.402 -7.294 27.844 -1.272 -0.227 -1.386 C4 BG6 7 BG6 O3 O3 O 0 1 N N N 76.633 -7.175 30.254 -1.888 -0.406 -3.720 O3 BG6 8 BG6 C5 C5 C 0 1 N N R 77.167 -7.111 26.530 -0.178 0.303 -0.456 C5 BG6 9 BG6 O4 O4 O 0 1 N N N 75.842 -8.599 27.894 -2.537 0.306 -0.990 O4 BG6 10 BG6 C6 C6 C 0 1 N N N 76.281 -7.266 25.305 -0.501 -0.094 0.984 C6 BG6 11 BG6 O6 O6 O 0 1 N N N 77.024 -6.917 24.121 0.515 0.406 1.855 O6 BG6 12 BG6 P P P 0 1 N N N 77.218 -7.950 22.891 0.114 -0.047 3.347 P BG6 13 BG6 O1P O1P O 0 1 N N N 77.239 -9.292 23.524 1.222 0.486 4.386 O1P BG6 14 BG6 O2P O2P O 0 1 N N N 78.494 -7.421 22.350 -1.321 0.573 3.729 O2P BG6 15 BG6 O3P O3P O 0 1 N N N 76.056 -7.676 22.025 0.046 -1.524 3.413 O3P BG6 16 BG6 H1 HC1 H 0 1 N N N 79.528 -6.253 27.496 1.362 1.376 -2.070 H1 BG6 17 BG6 H2 HC2 H 0 1 N N N 77.179 -4.927 28.983 0.509 -1.333 -3.190 H2 BG6 18 BG6 HO1 HO1 H 0 1 N Y N 79.544 -4.127 26.558 3.337 0.260 -1.745 HO1 BG6 19 BG6 H3 HC3 H 0 1 N N N 78.142 -7.861 29.018 -1.032 1.288 -2.904 H3 BG6 20 BG6 HO2 HO2 H 0 1 N Y N 78.497 -5.589 30.791 1.732 -0.030 -4.626 HO2 BG6 21 BG6 H4 HC4 H 0 1 N N N 75.577 -6.545 27.900 -1.302 -1.315 -1.330 H4 BG6 22 BG6 HO3 HO3 H 0 1 N Y N 76.236 -8.035 30.331 -1.655 -0.108 -4.610 HO3 BG6 23 BG6 H5 HC5 H 0 1 N N N 77.946 -7.908 26.517 -0.135 1.390 -0.531 H5 BG6 24 BG6 HO4 HO4 H 0 1 N Y N 75.254 -8.733 27.159 -3.196 -0.052 -1.600 HO4 BG6 25 BG6 H61 HC61 H 0 1 N N N 75.835 -8.285 25.235 -1.465 0.326 1.271 H61 BG6 26 BG6 H62 HC62 H 0 1 N N N 75.335 -6.682 25.394 -0.542 -1.181 1.061 H62 BG6 27 BG6 H1O1 H1O1 H 0 0 N N N 77.352 -9.898 22.801 0.944 0.193 5.265 H1O1 BG6 28 BG6 H2O2 H2O2 H 0 0 N N N 78.607 -8.027 21.627 -1.234 1.534 3.674 H2O2 BG6 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 BG6 C1 C2 SING N N 1 BG6 C1 O1 SING N N 2 BG6 C1 O5 SING N N 3 BG6 C1 H1 SING N N 4 BG6 C2 C3 SING N N 5 BG6 C2 O2 SING N N 6 BG6 C2 H2 SING N N 7 BG6 O1 HO1 SING N N 8 BG6 O5 C5 SING N N 9 BG6 C3 C4 SING N N 10 BG6 C3 O3 SING N N 11 BG6 C3 H3 SING N N 12 BG6 O2 HO2 SING N N 13 BG6 C4 C5 SING N N 14 BG6 C4 O4 SING N N 15 BG6 C4 H4 SING N N 16 BG6 O3 HO3 SING N N 17 BG6 C5 C6 SING N N 18 BG6 C5 H5 SING N N 19 BG6 O4 HO4 SING N N 20 BG6 C6 O6 SING N N 21 BG6 C6 H61 SING N N 22 BG6 C6 H62 SING N N 23 BG6 O6 P SING N N 24 BG6 P O1P SING N N 25 BG6 P O2P SING N N 26 BG6 P O3P DOUB N N 27 BG6 O1P H1O1 SING N N 28 BG6 O2P H2O2 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 BG6 SMILES ACDLabs 10.04 "O=P(O)(O)OCC1OC(O)C(O)C(O)C1O" BG6 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" BG6 SMILES CACTVS 3.341 "O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O" BG6 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" BG6 SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O" BG6 InChI InChI 1.03 "InChI=1S/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" BG6 InChIKey InChI 1.03 NBSCHQHZLSJFNQ-VFUOTHLCSA-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 BG6 "SYSTEMATIC NAME" ACDLabs 10.04 6-O-phosphono-beta-D-glucopyranose BG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate" BG6 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Glcp6PO3 # _pdbx_chem_comp_related.comp_id BG6 _pdbx_chem_comp_related.related_comp_id BGC _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 BG6 C1 BGC C1 "Carbohydrate core" 2 BG6 C2 BGC C2 "Carbohydrate core" 3 BG6 C3 BGC C3 "Carbohydrate core" 4 BG6 C4 BGC C4 "Carbohydrate core" 5 BG6 C5 BGC C5 "Carbohydrate core" 6 BG6 C6 BGC C6 "Carbohydrate core" 7 BG6 O1 BGC O1 "Carbohydrate core" 8 BG6 O2 BGC O2 "Carbohydrate core" 9 BG6 O3 BGC O3 "Carbohydrate core" 10 BG6 O4 BGC O4 "Carbohydrate core" 11 BG6 O5 BGC O5 "Carbohydrate core" 12 BG6 O6 BGC O6 "Carbohydrate core" 13 BG6 H1 BGC H1 "Carbohydrate core" 14 BG6 H2 BGC H2 "Carbohydrate core" 15 BG6 H3 BGC H3 "Carbohydrate core" 16 BG6 H4 BGC H4 "Carbohydrate core" 17 BG6 H5 BGC H5 "Carbohydrate core" 18 BG6 H61 BGC H61 "Carbohydrate core" 19 BG6 H62 BGC H62 "Carbohydrate core" 20 BG6 HO1 BGC HO1 "Carbohydrate core" 21 BG6 HO2 BGC HO2 "Carbohydrate core" 22 BG6 HO3 BGC HO3 "Carbohydrate core" 23 BG6 HO4 BGC HO4 "Carbohydrate core" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support BG6 "CARBOHYDRATE ISOMER" D PDB ? BG6 "CARBOHYDRATE RING" pyranose PDB ? BG6 "CARBOHYDRATE ANOMER" beta PDB ? BG6 "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BG6 "Create component" 2000-08-29 EBI BG6 "Modify descriptor" 2011-06-04 RCSB BG6 "Other modification" 2020-07-03 RCSB BG6 "Modify parent residue" 2020-07-17 RCSB BG6 "Modify name" 2020-07-17 RCSB BG6 "Modify synonyms" 2020-07-17 RCSB BG6 "Modify linking type" 2020-07-17 RCSB BG6 "Modify atom id" 2020-07-17 RCSB BG6 "Modify component atom id" 2020-07-17 RCSB BG6 "Modify leaving atom flag" 2020-07-17 RCSB ##