data_D6G # _chem_comp.id D6G _chem_comp.name 2-deoxy-6-O-phosphono-alpha-D-glucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-deoxy-6-O-phosphono-alpha-D-arabino-hexopyranose; 2-deoxy-alpha-D-glucopyranose 6-phosphate; 2-deoxy-6-O-phosphono-alpha-D-glucose; 2-deoxy-6-O-phosphono-D-glucose; 2-deoxy-6-O-phosphono-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 244.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D6G _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 2PRI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 D6G 2-deoxy-6-O-phosphono-alpha-D-arabino-hexopyranose PDB ? 2 D6G "2-deoxy-alpha-D-glucopyranose 6-phosphate" PDB ? 3 D6G 2-deoxy-6-O-phosphono-alpha-D-glucose PDB ? 4 D6G 2-deoxy-6-O-phosphono-D-glucose PDB ? 5 D6G 2-deoxy-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 D6G C1 C1 C 0 1 N N S 25.061 5.570 50.742 -2.254 1.809 -0.307 C1 D6G 1 D6G C2 C2 C 0 1 N N N 23.800 4.646 50.974 -3.414 0.874 -0.660 C2 D6G 2 D6G C3 C3 C 0 1 N N R 24.026 3.641 52.139 -3.273 -0.426 0.138 C3 D6G 3 D6G C4 C4 C 0 1 N N S 25.343 2.839 51.949 -1.909 -1.053 -0.165 C4 D6G 4 D6G C5 C5 C 0 1 N N R 26.573 3.837 51.701 -0.807 -0.044 0.169 C5 D6G 5 D6G C6 C6 C 0 1 N N N 27.814 3.088 51.298 0.556 -0.640 -0.188 C6 D6G 6 D6G O1 O1 O 0 1 N Y N 25.254 6.561 51.757 -2.316 2.143 1.081 O1 D6G 7 D6G O3 O3 O 0 1 N N N 22.959 2.713 52.273 -4.311 -1.333 -0.240 O3 D6G 8 D6G O4 O4 O 0 1 N N N 25.540 2.055 53.129 -1.737 -2.228 0.628 O4 D6G 9 D6G O5 O5 O 0 1 N N N 26.269 4.748 50.616 -1.015 1.153 -0.584 O5 D6G 10 D6G O6 O6 O 0 1 N N N 28.946 3.911 51.413 1.591 0.252 0.230 O6 D6G 11 D6G P P P 0 1 N N N 30.489 3.382 51.326 3.156 -0.057 0.013 P D6G 12 D6G O1P O1P O 0 1 N N N 30.651 2.433 52.485 3.488 -1.368 0.614 O1P D6G 13 D6G O2P O2P O 0 1 N N N 31.409 4.545 51.503 3.483 -0.091 -1.563 O2P D6G 14 D6G O3P O3P O 0 1 N N N 30.551 2.805 49.909 4.033 1.094 0.719 O3P D6G 15 D6G H1 H1 H 0 1 N N N 24.901 6.084 49.783 -2.325 2.718 -0.903 H1 D6G 16 D6G H2 H21 H 0 1 N N N 22.934 5.280 51.214 -4.359 1.356 -0.408 H2 D6G 17 D6G H22 H22 H 0 1 N N N 23.598 4.082 50.052 -3.391 0.652 -1.727 H22 D6G 18 D6G H3 H3 H 0 1 N N N 24.121 4.223 53.067 -3.346 -0.209 1.204 H3 D6G 19 D6G H4 H4 H 0 1 N N N 25.241 2.191 51.066 -1.855 -1.314 -1.222 H4 D6G 20 D6G H5 H5 H 0 1 N N N 26.762 4.394 52.630 -0.835 0.187 1.234 H5 D6G 21 D6G H61 H61 H 0 1 N N N 27.936 2.212 51.952 0.677 -1.599 0.317 H61 D6G 22 D6G H62 H62 H 0 1 N N N 27.713 2.756 50.254 0.617 -0.788 -1.266 H62 D6G 23 D6G HO1 HO1 H 0 1 N Y N 26.025 7.077 51.554 -1.610 2.734 1.376 HO1 D6G 24 D6G HO3 HO3 H 0 1 N Y N 23.141 2.122 52.994 -5.204 -0.997 -0.081 HO3 D6G 25 D6G HO4 HO4 H 0 1 N Y N 26.341 1.550 53.045 -2.404 -2.910 0.472 HO4 D6G 26 D6G HOP2 HOP2 H 0 0 N N N 31.901 4.440 52.309 3.289 0.738 -2.023 HOP2 D6G 27 D6G HOP3 HOP3 H 0 0 N N N 30.692 1.867 49.955 4.988 0.972 0.628 HOP3 D6G 28 # # 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 D6G C1 C2 SING N N 1 D6G C1 O1 SING N N 2 D6G C1 O5 SING N N 3 D6G C1 H1 SING N N 4 D6G C2 C3 SING N N 5 D6G C2 H2 SING N N 6 D6G C2 H22 SING N N 7 D6G C3 C4 SING N N 8 D6G C3 O3 SING N N 9 D6G C3 H3 SING N N 10 D6G C4 C5 SING N N 11 D6G C4 O4 SING N N 12 D6G C4 H4 SING N N 13 D6G C5 C6 SING N N 14 D6G C5 O5 SING N N 15 D6G C5 H5 SING N N 16 D6G C6 O6 SING N N 17 D6G C6 H61 SING N N 18 D6G C6 H62 SING N N 19 D6G O1 HO1 SING N N 20 D6G O3 HO3 SING N N 21 D6G O4 HO4 SING N N 22 D6G O6 P SING N N 23 D6G P O1P DOUB N N 24 D6G P O2P SING N N 25 D6G P O3P SING N N 26 D6G O2P HOP2 SING N N 27 D6G 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 D6G SMILES ACDLabs 12.01 "O=P(O)(O)OCC1OC(O)CC(O)C1O" D6G InChI InChI 1.03 "InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+,6+/m1/s1" D6G InChIKey InChI 1.03 UQJFZAAGZAYVKZ-ZXXMMSQZSA-N D6G SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)O1" D6G SMILES CACTVS 3.370 "O[CH]1C[CH](O)[CH](O)[CH](CO[P](O)(O)=O)O1" D6G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O" D6G SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(C(OC1O)COP(=O)(O)O)O)O" # # 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 D6G "SYSTEMATIC NAME" ACDLabs 12.01 2-deoxy-6-O-phosphono-alpha-D-arabino-hexopyranose D6G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,6S)-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate" D6G "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-2-deoxy-Glcp6PO3 # # 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 D6G "CARBOHYDRATE ISOMER" D PDB ? D6G "CARBOHYDRATE RING" pyranose PDB ? D6G "CARBOHYDRATE ANOMER" alpha PDB ? D6G "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 D6G "Create component" 1999-07-08 EBI D6G "Modify descriptor" 2011-06-04 RCSB D6G "Modify name" 2012-08-20 RCSB D6G "Other modification" 2020-07-03 RCSB D6G "Modify name" 2020-07-17 RCSB D6G "Modify synonyms" 2020-07-17 RCSB D6G "Modify linking type" 2020-07-17 RCSB D6G "Modify atom id" 2020-07-17 RCSB D6G "Modify component atom id" 2020-07-17 RCSB D6G "Modify leaving atom flag" 2020-07-17 RCSB ##