data_H6Z # _chem_comp.id H6Z _chem_comp.name "2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H19 O11 P" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ;[(2~{S})-1,1-bis(oxidanyl)propan-2-yl] [(2~{S},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]-alpha-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 H6Z _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 H6Z ;[(2~{S})-1,1-bis(oxidanyl)propan-2-yl] [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate ; PDB ? 2 H6Z "2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-alpha-D-glucose" PDB ? 3 H6Z "2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-D-glucose" PDB ? 4 H6Z "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 H6Z P1 P1 P 0 1 N N N -22.055 -7.118 -25.444 -1.462 0.120 0.593 P1 H6Z 1 H6Z C6 C8 C 0 1 N N N -24.379 -12.844 -28.721 5.444 -0.297 0.388 C6 H6Z 2 H6Z C3 C5 C 0 1 N N S -24.601 -9.392 -26.859 1.959 1.086 -0.484 C3 H6Z 3 H6Z C4 C6 C 0 1 N N S -24.930 -10.436 -27.950 3.399 1.097 0.038 C4 H6Z 4 H6Z O2 O6 O 0 1 N N N -22.868 -8.489 -25.463 -0.145 -0.095 -0.307 O2 H6Z 5 H6Z C2A C2 C 0 1 N N S -23.743 -5.116 -24.889 -4.082 0.375 0.135 C2A H6Z 6 H6Z C2 C4 C 0 1 N N R -23.082 -9.228 -26.661 1.180 -0.028 0.223 C2 H6Z 7 H6Z O1A O1 O 0 1 N N N -25.577 -5.104 -23.280 -6.293 -0.572 0.371 O1A H6Z 8 H6Z C1A C1 C 0 1 N N N -25.236 -5.391 -24.640 -4.977 -0.841 -0.116 C1A H6Z 9 H6Z O2A O2 O 0 1 N N N -25.561 -6.752 -24.921 -5.033 -1.111 -1.518 O2A H6Z 10 H6Z C3A C3 C 0 1 N N N -23.557 -3.689 -25.410 -4.657 1.590 -0.596 C3A H6Z 11 H6Z O3A O3 O 0 1 N N N -21.653 -6.949 -24.033 -1.571 -1.066 1.677 O3A H6Z 12 H6Z O4A O4 O 0 1 N N N -21.015 -7.112 -26.491 -1.374 1.421 1.292 O4A H6Z 13 H6Z O5A O5 O 0 1 N N N -23.193 -6.036 -25.854 -2.766 0.105 -0.352 O5A H6Z 14 H6Z O3 O7 O 0 1 N N N -25.170 -8.110 -27.213 1.342 2.346 -0.216 O3 H6Z 15 H6Z O4 O8 O 0 1 N N N -26.336 -10.670 -27.944 4.155 2.084 -0.668 O4 H6Z 16 H6Z C5 C7 C 0 1 N N R -24.180 -11.773 -27.635 4.026 -0.282 -0.185 C5 H6Z 17 H6Z O6 O9 O 0 1 N N N -23.863 -12.363 -29.967 6.070 -1.544 0.078 O6 H6Z 18 H6Z O5 OX1 O 0 1 N N N -22.757 -11.522 -27.531 3.236 -1.275 0.473 O5 H6Z 19 H6Z C1 C9 C 0 1 N N S -22.352 -10.589 -26.505 1.892 -1.363 -0.006 C1 H6Z 20 H6Z O1 OX2 O 0 1 N Y N -22.636 -11.153 -25.224 1.904 -1.663 -1.404 O1 H6Z 21 H6Z H61 H1 H 0 1 N N N -25.452 -13.062 -28.828 6.021 0.518 -0.050 H61 H6Z 22 H6Z H62 H2 H 0 1 N N N -23.845 -13.762 -28.433 5.401 -0.171 1.469 H62 H6Z 23 H6Z H3 H3 H 0 1 N N N -25.037 -9.738 -25.910 1.962 0.902 -1.559 H3 H6Z 24 H6Z H4 H4 H 0 1 N N N -24.597 -10.058 -28.928 3.399 1.330 1.102 H4 H6Z 25 H6Z H5A H5 H 0 1 N N N -23.206 -5.213 -23.934 -4.039 0.580 1.204 H5A H6Z 26 H6Z H2 H6 H 0 1 N N N -22.662 -8.695 -27.527 1.135 0.182 1.292 H2 H6Z 27 H6Z H7 H7 H 0 1 N N N -25.364 -4.199 -23.084 -6.916 -1.301 0.245 H7 H6Z 28 H6Z H8 H8 H 0 1 N N N -26.486 -6.897 -24.760 -5.388 -0.382 -2.045 H8 H6Z 29 H6Z H9 H9 H 0 1 N N N -23.972 -2.976 -24.683 -4.700 1.384 -1.665 H9 H6Z 30 H6Z H10 H10 H 0 1 N N N -22.485 -3.487 -25.550 -5.661 1.795 -0.225 H10 H6Z 31 H6Z H11 H11 H 0 1 N N N -24.080 -3.579 -26.372 -4.020 2.456 -0.417 H11 H6Z 32 H6Z H12 H12 H 0 1 N N N -20.709 -6.852 -23.982 -1.632 -1.949 1.288 H12 H6Z 33 H6Z HO3 H13 H 0 1 N Y N -24.964 -7.474 -26.538 1.784 3.098 -0.634 HO3 H6Z 34 H6Z HO4 H14 H 0 1 N Y N -26.793 -9.859 -28.135 5.080 2.143 -0.391 HO4 H6Z 35 H6Z H5 H15 H 0 1 N N N -24.560 -12.166 -26.680 4.062 -0.496 -1.253 H5 H6Z 36 H6Z HO6 H16 H 0 1 N Y N -23.986 -13.024 -30.638 6.974 -1.623 0.411 HO6 H6Z 37 H6Z H1 H17 H 0 1 N N N -21.271 -10.403 -26.591 1.366 -2.153 0.530 H1 H6Z 38 H6Z HO1 H18 H 0 1 N Y N -22.372 -10.544 -24.544 2.340 -2.497 -1.623 HO1 H6Z 39 H6Z H19 H19 H 0 1 N N N -25.815 -4.734 -25.305 -4.567 -1.707 0.405 H19 H6Z 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 H6Z O6 C6 SING N N 1 H6Z C6 C5 SING N N 2 H6Z C4 O4 SING N N 3 H6Z C4 C5 SING N N 4 H6Z C4 C3 SING N N 5 H6Z C5 O5 SING N N 6 H6Z O5 C1 SING N N 7 H6Z O3 C3 SING N N 8 H6Z C3 C2 SING N N 9 H6Z C2 C1 SING N N 10 H6Z C2 O2 SING N N 11 H6Z C1 O1 SING N N 12 H6Z O4A P1 DOUB N N 13 H6Z O5A P1 SING N N 14 H6Z O5A C2A SING N N 15 H6Z O2 P1 SING N N 16 H6Z P1 O3A SING N N 17 H6Z C3A C2A SING N N 18 H6Z O2A C1A SING N N 19 H6Z C2A C1A SING N N 20 H6Z C1A O1A SING N N 21 H6Z C6 H61 SING N N 22 H6Z C6 H62 SING N N 23 H6Z C3 H3 SING N N 24 H6Z C4 H4 SING N N 25 H6Z C2A H5A SING N N 26 H6Z C2 H2 SING N N 27 H6Z O1A H7 SING N N 28 H6Z O2A H8 SING N N 29 H6Z C3A H9 SING N N 30 H6Z C3A H10 SING N N 31 H6Z C3A H11 SING N N 32 H6Z O3A H12 SING N N 33 H6Z O3 HO3 SING N N 34 H6Z O4 HO4 SING N N 35 H6Z C5 H5 SING N N 36 H6Z O6 HO6 SING N N 37 H6Z C1 H1 SING N N 38 H6Z O1 HO1 SING N N 39 H6Z 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 H6Z 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" H6Z InChIKey InChI 1.03 SILWFZFNYLTARD-MRXKBSKTSA-N H6Z 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" H6Z 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" H6Z 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" H6Z 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 H6Z _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~{S},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 H6Z _pdbx_chem_comp_related.related_comp_id GLC _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 H6Z C2 GLC C2 "Carbohydrate core" 2 H6Z C3 GLC C3 "Carbohydrate core" 3 H6Z C4 GLC C4 "Carbohydrate core" 4 H6Z C5 GLC C5 "Carbohydrate core" 5 H6Z C6 GLC C6 "Carbohydrate core" 6 H6Z C1 GLC C1 "Carbohydrate core" 7 H6Z O2 GLC O2 "Carbohydrate core" 8 H6Z O3 GLC O3 "Carbohydrate core" 9 H6Z O4 GLC O4 "Carbohydrate core" 10 H6Z O6 GLC O6 "Carbohydrate core" 11 H6Z O5 GLC O5 "Carbohydrate core" 12 H6Z O1 GLC O1 "Carbohydrate core" 13 H6Z H61 GLC H61 "Carbohydrate core" 14 H6Z HO3 GLC HO3 "Carbohydrate core" 15 H6Z HO4 GLC HO4 "Carbohydrate core" 16 H6Z H5 GLC H5 "Carbohydrate core" 17 H6Z HO6 GLC HO6 "Carbohydrate core" 18 H6Z H1 GLC H1 "Carbohydrate core" 19 H6Z HO1 GLC HO1 "Carbohydrate core" 20 H6Z H62 GLC H62 "Carbohydrate core" 21 H6Z H3 GLC H3 "Carbohydrate core" 22 H6Z H4 GLC H4 "Carbohydrate core" 23 H6Z H2 GLC 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 H6Z "CARBOHYDRATE ISOMER" D PDB ? H6Z "CARBOHYDRATE RING" pyranose PDB ? H6Z "CARBOHYDRATE ANOMER" alpha PDB ? H6Z "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 H6Z "Create component" 2018-11-19 EBI H6Z "Initial release" 2019-01-23 RCSB H6Z "Other modification" 2020-07-03 RCSB H6Z "Modify parent residue" 2020-07-17 RCSB H6Z "Modify name" 2020-07-17 RCSB H6Z "Modify synonyms" 2020-07-17 RCSB H6Z "Modify internal type" 2020-07-17 RCSB H6Z "Modify linking type" 2020-07-17 RCSB H6Z "Modify atom id" 2020-07-17 RCSB H6Z "Modify component atom id" 2020-07-17 RCSB H6Z "Modify leaving atom flag" 2020-07-17 RCSB ##