data_H6Q # _chem_comp.id H6Q _chem_comp.name "2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-beta-D-glucopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H19 O11 P" _chem_comp.mon_nstd_parent_comp_id BGC _chem_comp.pdbx_synonyms ;[(2~{S})-1,1-bis(oxidanyl)propan-2-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate; 2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-beta-D-glucose; 2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-D-glucose; 2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-19 _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 334.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6Q _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 6I7W _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 H6Q ;[(2~{S})-1,1-bis(oxidanyl)propan-2-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate ; PDB ? 2 H6Q "2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-beta-D-glucose" PDB ? 3 H6Q "2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-D-glucose" PDB ? 4 H6Q "2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-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 H6Q C6 C8 C 0 1 N N N -24.291 -12.881 -28.727 5.437 -0.376 0.258 C6 H6Q 1 H6Q C3 C5 C 0 1 N N S -24.446 -9.407 -26.876 2.002 1.243 -0.374 C3 H6Q 2 H6Q C4 C6 C 0 1 N N S -24.781 -10.449 -27.976 3.427 1.107 0.172 C4 H6Q 3 H6Q O2 O6 O 0 1 N N N -22.717 -8.580 -25.414 -0.126 0.101 -0.510 O2 H6Q 4 H6Q C2A C2 C 0 1 N N S -23.665 -5.185 -24.907 -4.066 0.553 -0.070 C2A H6Q 5 H6Q C2 C4 C 0 1 N N R -22.933 -9.357 -26.587 1.184 0.020 0.054 C2 H6Q 6 H6Q O1A O1 O 0 1 N N N -25.484 -5.206 -23.288 -4.476 -1.827 -0.171 O1A H6Q 7 H6Q C1A C1 C 0 1 N N N -25.157 -5.449 -24.659 -4.974 -0.558 -0.601 C1A H6Q 8 H6Q O2A O2 O 0 1 N N N -25.504 -6.794 -24.990 -6.299 -0.371 -0.099 O2A H6Q 9 H6Q C3A C3 C 0 1 N N N -23.471 -3.773 -25.468 -4.599 1.911 -0.530 C3A H6Q 10 H6Q O3A O3 O 0 1 N N N -21.498 -6.953 -24.062 -1.624 -1.246 1.179 O3A H6Q 11 H6Q P1 P1 P 0 1 N N N -21.958 -7.167 -25.450 -1.464 0.145 0.384 P1 H6Q 12 H6Q O4A O4 O 0 1 N N N -20.974 -7.125 -26.541 -1.374 1.260 1.353 O4A H6Q 13 H6Q O5A O5 O 0 1 N N N -23.131 -6.131 -25.852 -2.741 0.366 -0.572 O5A H6Q 14 H6Q O3 O7 O 0 1 N N N -24.897 -8.092 -27.286 1.399 2.428 0.149 O3 H6Q 15 H6Q O4 O8 O 0 1 N N N -26.191 -10.618 -28.045 4.219 2.207 -0.282 O4 H6Q 16 H6Q C5 C7 C 0 1 N N R -24.113 -11.822 -27.622 4.035 -0.204 -0.332 C5 H6Q 17 H6Q O6 O9 O 0 1 N N N -23.853 -12.358 -29.985 6.049 -1.539 -0.303 O6 H6Q 18 H6Q O5 OX1 O 0 1 N N N -22.701 -11.645 -27.414 3.210 -1.298 0.075 O5 H6Q 19 H6Q C1 C9 C 0 1 N N R -22.375 -10.773 -26.321 1.879 -1.249 -0.445 C1 H6Q 20 H6Q O1 OX2 O 0 1 N Y N -20.946 -10.730 -26.215 1.152 -2.396 -0.001 O1 H6Q 21 H6Q H61 H1 H 0 1 N N N -25.353 -13.158 -28.798 6.040 0.501 0.023 H61 H6Q 22 H6Q H62 H2 H 0 1 N N N -23.696 -13.772 -28.476 5.364 -0.489 1.339 H62 H6Q 23 H6Q H3 H3 H 0 1 N N N -24.965 -9.703 -25.953 2.032 1.298 -1.462 H3 H6Q 24 H6Q H4 H4 H 0 1 N N N -24.381 -10.097 -28.938 3.400 1.102 1.262 H4 H6Q 25 H6Q H5A H5 H 0 1 N N N -23.128 -5.263 -23.950 -4.050 0.519 1.020 H5A H6Q 26 H6Q H2 H6 H 0 1 N N N -22.412 -8.918 -27.451 1.113 -0.007 1.142 H2 H6Q 27 H6Q H7 H7 H 0 1 N N N -25.255 -4.312 -23.061 -4.434 -1.928 0.790 H7 H6Q 28 H6Q H8 H8 H 0 1 N N N -26.430 -6.932 -24.828 -6.930 -1.041 -0.396 H8 H6Q 29 H6Q H9 H9 H 0 1 N N N -23.874 -3.037 -24.757 -5.609 2.054 -0.147 H9 H6Q 30 H6Q H10 H10 H 0 1 N N N -22.398 -3.584 -25.622 -3.952 2.703 -0.152 H10 H6Q 31 H6Q H11 H11 H 0 1 N N N -24.001 -3.684 -26.428 -4.615 1.945 -1.619 H11 H6Q 32 H6Q H12 H12 H 0 1 N N N -20.559 -6.806 -24.058 -1.689 -2.022 0.606 H12 H6Q 33 H6Q HO3 H13 H 0 1 N Y N -24.689 -7.460 -26.608 1.866 3.243 -0.084 HO3 H6Q 34 H6Q HO4 H14 H 0 1 N Y N -26.600 -9.788 -28.259 5.136 2.183 0.023 HO4 H6Q 35 H6Q H5 H15 H 0 1 N N N -24.580 -12.201 -26.701 4.099 -0.181 -1.420 H5 H6Q 36 H6Q HO6 H16 H 0 1 N Y N -23.966 -13.017 -30.659 6.942 -1.710 0.027 HO6 H6Q 37 H6Q H1 H17 H 0 1 N N N -22.814 -11.155 -25.387 1.914 -1.240 -1.534 H1 H6Q 38 H6Q HO1 H18 H 0 1 N Y N -20.698 -10.159 -25.498 1.536 -3.238 -0.282 HO1 H6Q 39 H6Q H19 H19 H 0 1 N N N -25.731 -4.760 -25.295 -4.990 -0.524 -1.690 H19 H6Q 40 # # 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 H6Q O6 C6 SING N N 1 H6Q C6 C5 SING N N 2 H6Q O4 C4 SING N N 3 H6Q C4 C5 SING N N 4 H6Q C4 C3 SING N N 5 H6Q C5 O5 SING N N 6 H6Q O5 C1 SING N N 7 H6Q O3 C3 SING N N 8 H6Q C3 C2 SING N N 9 H6Q C2 C1 SING N N 10 H6Q C2 O2 SING N N 11 H6Q O4A P1 DOUB N N 12 H6Q C1 O1 SING N N 13 H6Q O5A P1 SING N N 14 H6Q O5A C2A SING N N 15 H6Q C3A C2A SING N N 16 H6Q P1 O2 SING N N 17 H6Q P1 O3A SING N N 18 H6Q O2A C1A SING N N 19 H6Q C2A C1A SING N N 20 H6Q C1A O1A SING N N 21 H6Q C6 H61 SING N N 22 H6Q C6 H62 SING N N 23 H6Q C3 H3 SING N N 24 H6Q C4 H4 SING N N 25 H6Q C2A H5A SING N N 26 H6Q C2 H2 SING N N 27 H6Q O1A H7 SING N N 28 H6Q O2A H8 SING N N 29 H6Q C3A H9 SING N N 30 H6Q C3A H10 SING N N 31 H6Q C3A H11 SING N N 32 H6Q O3A H12 SING N N 33 H6Q O3 HO3 SING N N 34 H6Q O4 HO4 SING N N 35 H6Q C5 H5 SING N N 36 H6Q O6 HO6 SING N N 37 H6Q C1 H1 SING N N 38 H6Q O1 HO1 SING N N 39 H6Q C1A H19 SING N N 40 # # 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 H6Q InChI InChI 1.03 "InChI=1S/C9H19O11P/c1-3(8(13)14)19-21(16,17)20-7-6(12)5(11)4(2-10)18-9(7)15/h3-15H,2H2,1H3,(H,16,17)/t3-,4+,5+,6-,7+,9+/m0/s1" H6Q InChIKey InChI 1.03 SILWFZFNYLTARD-AVLLYLPDSA-N H6Q SMILES_CANONICAL CACTVS 3.385 "C[C@H](O[P](O)(=O)O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)O" H6Q SMILES CACTVS 3.385 "C[CH](O[P](O)(=O)O[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O)C(O)O" H6Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(O)O)OP(=O)(O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O" H6Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(O)O)OP(=O)(O)OC1C(C(C(OC1O)CO)O)O" # _pdbx_chem_comp_identifier.comp_id H6Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier ;[(2~{S})-1,1-bis(oxidanyl)propan-2-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate ; # _pdbx_chem_comp_related.comp_id H6Q _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 H6Q C2 BGC C2 "Carbohydrate core" 2 H6Q C3 BGC C3 "Carbohydrate core" 3 H6Q C4 BGC C4 "Carbohydrate core" 4 H6Q C5 BGC C5 "Carbohydrate core" 5 H6Q C6 BGC C6 "Carbohydrate core" 6 H6Q C1 BGC C1 "Carbohydrate core" 7 H6Q O2 BGC O2 "Carbohydrate core" 8 H6Q O3 BGC O3 "Carbohydrate core" 9 H6Q O4 BGC O4 "Carbohydrate core" 10 H6Q O6 BGC O6 "Carbohydrate core" 11 H6Q O5 BGC O5 "Carbohydrate core" 12 H6Q O1 BGC O1 "Carbohydrate core" 13 H6Q H61 BGC H61 "Carbohydrate core" 14 H6Q HO3 BGC HO3 "Carbohydrate core" 15 H6Q HO4 BGC HO4 "Carbohydrate core" 16 H6Q H5 BGC H5 "Carbohydrate core" 17 H6Q HO6 BGC HO6 "Carbohydrate core" 18 H6Q H1 BGC H1 "Carbohydrate core" 19 H6Q HO1 BGC HO1 "Carbohydrate core" 20 H6Q H62 BGC H62 "Carbohydrate core" 21 H6Q H3 BGC H3 "Carbohydrate core" 22 H6Q H4 BGC H4 "Carbohydrate core" 23 H6Q H2 BGC H2 "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 H6Q "CARBOHYDRATE ISOMER" D PDB ? H6Q "CARBOHYDRATE RING" pyranose PDB ? H6Q "CARBOHYDRATE ANOMER" beta PDB ? H6Q "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 H6Q "Create component" 2018-11-19 EBI H6Q "Initial release" 2019-01-23 RCSB H6Q "Other modification" 2020-07-03 RCSB H6Q "Modify parent residue" 2020-07-17 RCSB H6Q "Modify name" 2020-07-17 RCSB H6Q "Modify synonyms" 2020-07-17 RCSB H6Q "Modify internal type" 2020-07-17 RCSB H6Q "Modify linking type" 2020-07-17 RCSB H6Q "Modify atom id" 2020-07-17 RCSB H6Q "Modify component atom id" 2020-07-17 RCSB H6Q "Modify leaving atom flag" 2020-07-17 RCSB ##