data_BNX # _chem_comp.id BNX _chem_comp.name 2-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 "2-O-phosphono-beta-D-glucose; 2-O-phosphono-D-glucose; 2-O-phosphono-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-18 _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 BNX _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 4RA1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BNX 2-O-phosphono-beta-D-glucose PDB ? 2 BNX 2-O-phosphono-D-glucose PDB ? 3 BNX 2-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 BNX OAN OAN O 0 1 N N N -16.695 -25.126 20.970 3.069 -1.260 0.921 OAN BNX 1 BNX PAM PAM P 0 1 N N N -16.404 -26.517 20.519 2.892 0.106 0.086 PAM BNX 2 BNX OAO OAO O 0 1 N N N -17.617 -27.338 20.736 2.908 1.258 1.015 OAO BNX 3 BNX OAP OAP O 0 1 N N N -15.397 -27.067 21.495 4.100 0.250 -0.969 OAP BNX 4 BNX O2 O2 O 0 1 N N N -15.957 -26.523 19.015 1.490 0.073 -0.705 O2 BNX 5 BNX C2 C2 C 0 1 N N R -15.847 -27.659 18.243 0.224 0.056 -0.043 C2 BNX 6 BNX C3 C3 C 0 1 N N S -14.395 -28.016 18.126 -0.543 -1.210 -0.437 C3 BNX 7 BNX O3 O3 O 0 1 N N N -13.850 -28.392 19.346 0.173 -2.362 0.015 O3 BNX 8 BNX C4 C4 C 0 1 N N S -14.147 -29.059 17.083 -1.928 -1.179 0.217 C4 BNX 9 BNX O4 O4 O 0 1 N N N -12.781 -29.224 16.946 -2.679 -2.321 -0.201 O4 BNX 10 BNX C5 C5 C 0 1 N N R -14.768 -28.623 15.782 -2.657 0.098 -0.211 C5 BNX 11 BNX C6 C6 C 0 1 N N N -14.594 -29.684 14.740 -4.018 0.166 0.484 C6 BNX 12 BNX O6 O6 O 0 1 N N N -14.981 -30.964 15.060 -4.745 1.296 -0.002 O6 BNX 13 BNX O5 O5 O 0 1 N N N -16.126 -28.366 15.954 -1.876 1.236 0.158 O5 BNX 14 BNX C1 C1 C 0 1 N N R -16.427 -27.384 16.878 -0.587 1.286 -0.459 C1 BNX 15 BNX O1 O1 O 0 1 N Y N -17.788 -27.214 16.953 0.094 2.472 -0.044 O1 BNX 16 BNX H1A H1 H 0 1 N N N -17.587 -25.078 21.293 3.068 -2.058 0.374 H1A BNX 17 BNX H2A H2 H 0 1 N N N -15.788 -27.780 21.986 4.977 0.276 -0.562 H2A BNX 18 BNX H2 H3 H 0 1 N N N -16.390 -28.499 18.701 0.377 0.069 1.036 H2 BNX 19 BNX H3 H4 H 0 1 N N N -13.875 -27.107 17.790 -0.650 -1.249 -1.520 H3 BNX 20 BNX HO3 H5 H 0 1 N Y N -14.020 -27.716 19.991 -0.257 -3.201 -0.201 HO3 BNX 21 BNX H4 H6 H 0 1 N N N -14.618 -30.000 17.402 -1.820 -1.191 1.301 H4 BNX 22 BNX HO4 H7 H 0 1 N Y N -12.410 -29.499 17.776 -3.568 -2.366 0.176 HO4 BNX 23 BNX H5 H8 H 0 1 N N N -14.254 -27.712 15.441 -2.800 0.090 -1.291 H5 BNX 24 BNX H61 H9 H 0 1 N N N -13.525 -29.719 14.482 -4.579 -0.744 0.275 H61 BNX 25 BNX H62 H10 H 0 1 N N N -15.174 -29.376 13.858 -3.872 0.264 1.560 H62 BNX 26 BNX HO6 H11 H 0 1 N Y N -14.820 -31.538 14.320 -5.620 1.402 0.396 HO6 BNX 27 BNX H1 H12 H 0 1 N N N -15.981 -26.440 16.532 -0.703 1.294 -1.543 H1 BNX 28 BNX HO1 H13 H 0 1 N Y N -17.989 -26.538 17.590 -0.365 3.291 -0.276 HO1 BNX 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 BNX C6 O6 SING N N 1 BNX C6 C5 SING N N 2 BNX C5 O5 SING N N 3 BNX C5 C4 SING N N 4 BNX O5 C1 SING N N 5 BNX C1 O1 SING N N 6 BNX C1 C2 SING N N 7 BNX O4 C4 SING N N 8 BNX C4 C3 SING N N 9 BNX C3 C2 SING N N 10 BNX C3 O3 SING N N 11 BNX C2 O2 SING N N 12 BNX O2 PAM SING N N 13 BNX PAM OAO DOUB N N 14 BNX PAM OAN SING N N 15 BNX PAM OAP SING N N 16 BNX OAN H1A SING N N 17 BNX OAP H2A SING N N 18 BNX C2 H2 SING N N 19 BNX C3 H3 SING N N 20 BNX O3 HO3 SING N N 21 BNX C4 H4 SING N N 22 BNX O4 HO4 SING N N 23 BNX C5 H5 SING N N 24 BNX C6 H61 SING N N 25 BNX C6 H62 SING N N 26 BNX O6 HO6 SING N N 27 BNX C1 H1 SING N N 28 BNX O1 HO1 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 BNX SMILES ACDLabs 12.01 "O=P(OC1C(O)C(O)C(OC1O)CO)(O)O" BNX InChI InChI 1.03 "InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(6(10)14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1" BNX InChIKey InChI 1.03 SIUIENVKPUKAHD-VFUOTHLCSA-N BNX SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O" BNX SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O" BNX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O)O)O)O)O" BNX SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(C(O1)O)OP(=O)(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 BNX "SYSTEMATIC NAME" ACDLabs 12.01 2-O-phosphono-beta-D-glucopyranose BNX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate" # _pdbx_chem_comp_related.comp_id BNX _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 BNX C1 BGC C1 "Carbohydrate core" 2 BNX C2 BGC C2 "Carbohydrate core" 3 BNX C3 BGC C3 "Carbohydrate core" 4 BNX C4 BGC C4 "Carbohydrate core" 5 BNX C5 BGC C5 "Carbohydrate core" 6 BNX C6 BGC C6 "Carbohydrate core" 7 BNX O1 BGC O1 "Carbohydrate core" 8 BNX O2 BGC O2 "Carbohydrate core" 9 BNX O3 BGC O3 "Carbohydrate core" 10 BNX O4 BGC O4 "Carbohydrate core" 11 BNX O5 BGC O5 "Carbohydrate core" 12 BNX O6 BGC O6 "Carbohydrate core" 13 BNX H62 BGC H62 "Carbohydrate core" 14 BNX HO6 BGC HO6 "Carbohydrate core" 15 BNX H1 BGC H1 "Carbohydrate core" 16 BNX HO1 BGC HO1 "Carbohydrate core" 17 BNX H2 BGC H2 "Carbohydrate core" 18 BNX H3 BGC H3 "Carbohydrate core" 19 BNX HO3 BGC HO3 "Carbohydrate core" 20 BNX H4 BGC H4 "Carbohydrate core" 21 BNX HO4 BGC HO4 "Carbohydrate core" 22 BNX H5 BGC H5 "Carbohydrate core" 23 BNX H61 BGC H61 "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 BNX "CARBOHYDRATE ISOMER" D PDB ? BNX "CARBOHYDRATE RING" pyranose PDB ? BNX "CARBOHYDRATE ANOMER" beta PDB ? BNX "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 BNX "Create component" 2014-09-18 PDBJ BNX "Initial release" 2015-08-19 RCSB BNX "Other modification" 2020-07-03 RCSB BNX "Modify parent residue" 2020-07-17 RCSB BNX "Modify synonyms" 2020-07-17 RCSB BNX "Modify linking type" 2020-07-17 RCSB BNX "Modify atom id" 2020-07-17 RCSB BNX "Modify component atom id" 2020-07-17 RCSB BNX "Modify leaving atom flag" 2020-07-17 RCSB ##