data_XGP # _chem_comp.id XGP _chem_comp.name 1-O-phosphono-beta-D-glucopyranose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O9 P" _chem_comp.mon_nstd_parent_comp_id BGC _chem_comp.pdbx_synonyms "1-O-phosphono-beta-D-glucose; 1-O-phosphono-D-glucose; 1-O-phosphono-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-07 _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 XGP _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 3K4Z _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 XGP 1-O-phosphono-beta-D-glucose PDB ? 2 XGP 1-O-phosphono-D-glucose PDB ? 3 XGP 1-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 XGP P P P 0 1 N N N 18.896 19.352 62.371 2.813 0.069 -0.072 P XGP 1 XGP C1 C1 C 0 1 N N S 20.048 17.079 61.912 0.178 -0.373 -0.034 C1 XGP 2 XGP C2 C2 C 0 1 N N R 20.347 15.833 62.732 -0.705 -1.559 0.364 C2 XGP 3 XGP O2 O2 O 0 1 N N N 20.810 16.207 64.043 -0.121 -2.771 -0.115 O2 XGP 4 XGP C3 C3 C 0 1 N N S 21.323 14.940 61.987 -2.095 -1.380 -0.254 C3 XGP 5 XGP O3 O3 O 0 1 N N N 21.447 13.706 62.675 -2.948 -2.445 0.172 O3 XGP 6 XGP C4 C4 C 0 1 N N S 20.674 14.718 60.610 -2.679 -0.041 0.205 C4 XGP 7 XGP O4 O4 O 0 1 N N N 21.412 13.784 59.816 -3.945 0.169 -0.422 O4 XGP 8 XGP C5 C5 C 0 1 N N R 20.540 16.068 59.895 -1.719 1.086 -0.187 C5 XGP 9 XGP O5 O5 O 0 1 N N N 19.516 16.762 60.599 -0.438 0.843 0.396 O5 XGP 10 XGP C6 C6 C 0 1 N N N 20.207 15.890 58.384 -2.266 2.421 0.322 C6 XGP 11 XGP O6 O6 O 0 1 N N N 19.360 16.958 57.885 -1.433 3.485 -0.143 O6 XGP 12 XGP O1 OP1 O 0 1 N N N 19.130 17.791 62.721 1.459 -0.504 0.585 O1 XGP 13 XGP OP2 OP2 O 0 1 N N N 18.427 19.557 60.959 2.968 -0.479 -1.438 OP2 XGP 14 XGP OP3 OP3 O 0 1 N N N 20.247 20.151 62.755 2.737 1.675 -0.143 OP3 XGP 15 XGP OP4 OP4 O 0 1 N N N 17.753 19.810 63.430 4.073 -0.370 0.829 OP4 XGP 16 XGP H1 H1 H 0 1 N N N 20.949 17.668 61.685 0.298 -0.356 -1.117 H1 XGP 17 XGP H2 H2 H 0 1 N N N 19.428 15.246 62.875 -0.791 -1.600 1.450 H2 XGP 18 XGP HO2 HO2 H 0 1 N Y N 20.995 15.425 64.549 0.765 -2.946 0.233 HO2 XGP 19 XGP H3 H3 H 0 1 N N N 22.328 15.378 61.904 -2.014 -1.391 -1.341 H3 XGP 20 XGP HO3 HO3 H 0 1 N Y N 22.057 13.144 62.212 -2.635 -3.325 -0.080 HO3 XGP 21 XGP H4 H4 H 0 1 N N N 19.675 14.281 60.758 -2.806 -0.051 1.288 H4 XGP 22 XGP HO4 HO4 H 0 1 N Y N 20.982 13.673 58.976 -4.602 -0.512 -0.220 HO4 XGP 23 XGP H5 H5 H 0 1 N N N 21.483 16.634 59.905 -1.625 1.122 -1.272 H5 XGP 24 XGP H61 H6 H 0 1 N N N 21.148 15.892 57.814 -3.280 2.565 -0.051 H61 XGP 25 XGP H62 H6A H 0 1 N N N 19.682 14.933 58.250 -2.277 2.418 1.412 H62 XGP 26 XGP HO6 HO6 H 0 1 N Y N 19.179 16.815 56.963 -1.721 4.364 0.142 HO6 XGP 27 XGP HOP3 HOP3 H 0 0 N N N 20.548 20.645 62.002 2.635 2.103 0.718 HOP3 XGP 28 XGP HOP4 HOP4 H 0 0 N N N 16.992 20.126 62.958 4.925 -0.059 0.492 HOP4 XGP 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 XGP OP2 P DOUB N N 1 XGP P O1 SING N N 2 XGP P OP3 SING N N 3 XGP P OP4 SING N N 4 XGP O5 C1 SING N N 5 XGP C1 O1 SING N N 6 XGP C1 C2 SING N N 7 XGP C1 H1 SING N N 8 XGP C3 C2 SING N N 9 XGP C2 O2 SING N N 10 XGP C2 H2 SING N N 11 XGP O2 HO2 SING N N 12 XGP C4 C3 SING N N 13 XGP C3 O3 SING N N 14 XGP C3 H3 SING N N 15 XGP O3 HO3 SING N N 16 XGP O4 C4 SING N N 17 XGP C5 C4 SING N N 18 XGP C4 H4 SING N N 19 XGP O4 HO4 SING N N 20 XGP C6 C5 SING N N 21 XGP C5 O5 SING N N 22 XGP C5 H5 SING N N 23 XGP O6 C6 SING N N 24 XGP C6 H61 SING N N 25 XGP C6 H62 SING N N 26 XGP O6 HO6 SING N N 27 XGP OP3 HOP3 SING N N 28 XGP OP4 HOP4 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 XGP SMILES ACDLabs 11.02 "O=P(O)(OC1OC(C(O)C(O)C1O)CO)O" XGP SMILES_CANONICAL CACTVS 3.352 "OC[C@H]1O[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" XGP SMILES CACTVS 3.352 "OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O" XGP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O" XGP SMILES "OpenEye OEToolkits" 1.7.0 "C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O" XGP InChI InChI 1.03 "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1" XGP InChIKey InChI 1.03 HXXFSFRBOHSIMQ-DVKNGEFBSA-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 XGP "SYSTEMATIC NAME" ACDLabs 11.02 1-O-phosphono-beta-D-glucopyranose XGP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate" XGP "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Glcp1PO3 # _pdbx_chem_comp_related.comp_id XGP _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 XGP C1 BGC C1 "Carbohydrate core" 2 XGP C2 BGC C2 "Carbohydrate core" 3 XGP C3 BGC C3 "Carbohydrate core" 4 XGP C4 BGC C4 "Carbohydrate core" 5 XGP C5 BGC C5 "Carbohydrate core" 6 XGP C6 BGC C6 "Carbohydrate core" 7 XGP O2 BGC O2 "Carbohydrate core" 8 XGP O3 BGC O3 "Carbohydrate core" 9 XGP O4 BGC O4 "Carbohydrate core" 10 XGP O5 BGC O5 "Carbohydrate core" 11 XGP O6 BGC O6 "Carbohydrate core" 12 XGP O1 BGC O1 "Carbohydrate core" 13 XGP H1 BGC H1 "Carbohydrate core" 14 XGP H2 BGC H2 "Carbohydrate core" 15 XGP H3 BGC H3 "Carbohydrate core" 16 XGP H4 BGC H4 "Carbohydrate core" 17 XGP H5 BGC H5 "Carbohydrate core" 18 XGP H61 BGC H61 "Carbohydrate core" 19 XGP H62 BGC H62 "Carbohydrate core" 20 XGP HO2 BGC HO2 "Carbohydrate core" 21 XGP HO3 BGC HO3 "Carbohydrate core" 22 XGP HO4 BGC HO4 "Carbohydrate core" 23 XGP HO6 BGC HO6 "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 XGP "CARBOHYDRATE ISOMER" D PDB ? XGP "CARBOHYDRATE RING" pyranose PDB ? XGP "CARBOHYDRATE ANOMER" beta PDB ? XGP "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 XGP "Create component" 2009-10-07 RCSB XGP "Modify descriptor" 2011-06-04 RCSB XGP "Other modification" 2020-07-03 RCSB XGP "Modify parent residue" 2020-07-17 RCSB XGP "Modify synonyms" 2020-07-17 RCSB XGP "Modify internal type" 2020-07-17 RCSB XGP "Modify linking type" 2020-07-17 RCSB XGP "Modify atom id" 2020-07-17 RCSB XGP "Modify component atom id" 2020-07-17 RCSB XGP "Modify leaving atom flag" 2020-07-17 RCSB ##