data_ALX # _chem_comp.id ALX _chem_comp.name 2-O-phosphono-alpha-D-glucopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O9 P" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms "2-O-phosphono-alpha-D-glucose; 2-O-phosphono-D-glucose; 2-O-phosphono-glucose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-11 _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 ALX _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 ALX 2-O-phosphono-alpha-D-glucose PDB ? 2 ALX 2-O-phosphono-D-glucose PDB ? 3 ALX 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 ALX C1 C1 C 0 1 N N S -16.253 -27.487 17.155 -0.559 1.385 -0.131 C1 ALX 1 ALX O1 O1 O 0 1 N Y N -15.930 -26.262 16.593 -0.731 1.607 -1.532 O1 ALX 2 ALX O2 O2 O 0 1 N N N -15.701 -26.631 19.303 1.532 0.256 -0.578 O2 ALX 3 ALX C2 C2 C 0 1 N N R -15.535 -27.714 18.459 0.275 0.120 0.088 C2 ALX 4 ALX C3 C3 C 0 1 N N S -14.075 -28.029 18.268 -0.479 -1.084 -0.484 C3 ALX 5 ALX C5 C5 C 0 1 N N R -14.645 -28.691 15.958 -2.607 0.142 -0.040 C5 ALX 6 ALX C6 C6 C 0 1 N N N -14.513 -29.737 14.897 -3.960 0.083 0.673 C6 ALX 7 ALX OAN OAN O 0 1 N N N -17.325 -25.339 20.731 4.135 0.515 -0.842 OAN ALX 8 ALX PAM PAM P 0 1 N N N -16.655 -26.662 20.555 2.944 0.196 0.193 PAM ALX 9 ALX OAO OAO O 0 1 N N N -17.726 -27.695 20.509 2.955 1.198 1.282 OAO ALX 10 ALX OAP OAP O 0 1 N N N -15.901 -26.943 21.819 3.153 -1.275 0.815 OAP ALX 11 ALX O3 O3 O 0 1 N N N -13.469 -28.445 19.455 0.258 -2.279 -0.219 O3 ALX 12 ALX C4 C4 C 0 1 N N S -13.856 -29.049 17.189 -1.856 -1.173 0.182 C4 ALX 13 ALX O4 O4 O 0 1 N N N -12.508 -29.090 16.890 -2.597 -2.250 -0.395 O4 ALX 14 ALX O6 O6 O 0 1 N N N -14.965 -31.002 15.191 -4.709 1.262 0.372 O6 ALX 15 ALX O5 O5 O 0 1 N N N -15.991 -28.508 16.261 -1.837 1.224 0.487 O5 ALX 16 ALX H1 H1 H 0 1 N N N -17.330 -27.491 17.380 -0.046 2.240 0.312 H1 ALX 17 ALX HO1 H2 H 0 1 N Y N -16.114 -25.569 17.216 -1.251 2.394 -1.745 HO1 ALX 18 ALX H2 H3 H 0 1 N N N -15.995 -28.596 18.929 0.442 -0.026 1.155 H2 ALX 19 ALX H3 H4 H 0 1 N N N -13.587 -27.100 17.937 -0.600 -0.961 -1.560 H3 ALX 20 ALX H5 H5 H 0 1 N N N -14.233 -27.752 15.558 -2.766 0.294 -1.107 H5 ALX 21 ALX H61 H6 H 0 1 N N N -13.445 -29.819 14.647 -4.511 -0.794 0.335 H61 ALX 22 ALX H62 H7 H 0 1 N N N -15.070 -29.385 14.016 -3.800 0.019 1.750 H62 ALX 23 ALX H8 H8 H 0 1 N N N -18.266 -25.463 20.772 5.017 0.495 -0.445 H8 ALX 24 ALX H9 H9 H 0 1 N N N -16.288 -27.690 22.260 3.157 -1.983 0.157 H9 ALX 25 ALX HO3 H10 H 0 1 N Y N -13.614 -27.793 20.130 -0.162 -3.083 -0.554 HO3 ALX 26 ALX H4 H11 H 0 1 N N N -14.198 -30.029 17.554 -1.733 -1.347 1.251 H4 ALX 27 ALX HO4 H12 H 0 1 N Y N -12.017 -29.316 17.671 -3.482 -2.362 -0.024 HO4 ALX 28 ALX HO6 H13 H 0 1 N Y N -14.826 -31.570 14.442 -5.579 1.293 0.791 HO6 ALX 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 ALX C6 O6 SING N N 1 ALX C6 C5 SING N N 2 ALX C5 O5 SING N N 3 ALX C5 C4 SING N N 4 ALX O5 C1 SING N N 5 ALX O1 C1 SING N N 6 ALX O4 C4 SING N N 7 ALX C1 C2 SING N N 8 ALX C4 C3 SING N N 9 ALX C3 C2 SING N N 10 ALX C3 O3 SING N N 11 ALX C2 O2 SING N N 12 ALX O2 PAM SING N N 13 ALX OAO PAM DOUB N N 14 ALX PAM OAN SING N N 15 ALX PAM OAP SING N N 16 ALX C1 H1 SING N N 17 ALX O1 HO1 SING N N 18 ALX C2 H2 SING N N 19 ALX C3 H3 SING N N 20 ALX C5 H5 SING N N 21 ALX C6 H61 SING N N 22 ALX C6 H62 SING N N 23 ALX OAN H8 SING N N 24 ALX OAP H9 SING N N 25 ALX O3 HO3 SING N N 26 ALX C4 H4 SING N N 27 ALX O4 HO4 SING N N 28 ALX O6 HO6 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 ALX SMILES ACDLabs 12.01 "O=P(OC1C(O)C(O)C(OC1O)CO)(O)O" ALX 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" ALX InChIKey InChI 1.03 SIUIENVKPUKAHD-DVKNGEFBSA-N ALX 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" ALX SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O" ALX 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" ALX 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 ALX "SYSTEMATIC NAME" ACDLabs 12.01 2-O-phosphono-alpha-D-glucopyranose ALX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate" ALX "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Glcp2PO3 # _pdbx_chem_comp_related.comp_id ALX _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 ALX C1 GLC C1 "Carbohydrate core" 2 ALX C2 GLC C2 "Carbohydrate core" 3 ALX C3 GLC C3 "Carbohydrate core" 4 ALX C4 GLC C4 "Carbohydrate core" 5 ALX C5 GLC C5 "Carbohydrate core" 6 ALX C6 GLC C6 "Carbohydrate core" 7 ALX O1 GLC O1 "Carbohydrate core" 8 ALX O2 GLC O2 "Carbohydrate core" 9 ALX O3 GLC O3 "Carbohydrate core" 10 ALX O4 GLC O4 "Carbohydrate core" 11 ALX O5 GLC O5 "Carbohydrate core" 12 ALX O6 GLC O6 "Carbohydrate core" 13 ALX H1 GLC H1 "Carbohydrate core" 14 ALX HO3 GLC HO3 "Carbohydrate core" 15 ALX H4 GLC H4 "Carbohydrate core" 16 ALX HO4 GLC HO4 "Carbohydrate core" 17 ALX HO6 GLC HO6 "Carbohydrate core" 18 ALX HO1 GLC HO1 "Carbohydrate core" 19 ALX H2 GLC H2 "Carbohydrate core" 20 ALX H3 GLC H3 "Carbohydrate core" 21 ALX H5 GLC H5 "Carbohydrate core" 22 ALX H61 GLC H61 "Carbohydrate core" 23 ALX H62 GLC H62 "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 ALX "CARBOHYDRATE ISOMER" D PDB ? ALX "CARBOHYDRATE RING" pyranose PDB ? ALX "CARBOHYDRATE ANOMER" alpha PDB ? ALX "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 ALX "Create component" 2014-09-11 PDBJ ALX "Initial release" 2015-08-19 RCSB ALX "Other modification" 2020-07-03 RCSB ALX "Modify parent residue" 2020-07-17 RCSB ALX "Modify synonyms" 2020-07-17 RCSB ALX "Modify linking type" 2020-07-17 RCSB ALX "Modify atom id" 2020-07-17 RCSB ALX "Modify component atom id" 2020-07-17 RCSB ALX "Modify leaving atom flag" 2020-07-17 RCSB ##