data_FDQ # _chem_comp.id FDQ _chem_comp.name "2,5-anhydro-1-deoxy-1-phosphono-6-O-phosphono-D-glucitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H14 O10 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-PHOSPHATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-04-06 _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 308.117 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FDQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1C81 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FDQ _pdbx_chem_comp_synonyms.name "D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-PHOSPHATE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 FDQ P1 P1 P 0 1 N N N -49.809 23.427 34.059 3.312 -1.316 0.056 P1 FDQ 1 FDQ O1P O1P O 0 1 N N N -49.323 23.829 35.428 2.098 -2.158 0.155 O1P FDQ 2 FDQ O2P O2P O 0 1 N N N -49.786 24.597 33.142 4.366 -2.010 -0.943 O2P FDQ 3 FDQ O3P O3P O 0 1 N N N -51.213 23.014 34.163 3.977 -1.160 1.514 O3P FDQ 4 FDQ C21 C21 C 0 1 N N N -49.125 22.362 33.316 2.860 0.329 -0.585 C21 FDQ 5 FDQ C2 C2 C 0 1 N N R -48.697 22.207 31.905 1.766 0.937 0.296 C2 FDQ 6 FDQ C3 C3 C 0 1 N N S -47.272 22.721 31.552 1.455 2.382 -0.153 C3 FDQ 7 FDQ O3 O3 O 0 1 N N N -46.730 23.752 32.449 1.810 2.571 -1.524 O3 FDQ 8 FDQ C4 C4 C 0 1 N N S -46.432 21.430 31.456 -0.073 2.512 0.034 C4 FDQ 9 FDQ O4 O4 O 0 1 N N N -45.417 21.430 30.523 -0.376 3.537 0.983 O4 FDQ 10 FDQ C5 C5 C 0 1 N N R -47.416 20.286 31.230 -0.508 1.131 0.572 C5 FDQ 11 FDQ O5 O5 O 0 1 N N N -48.717 20.804 31.513 0.523 0.221 0.124 O5 FDQ 12 FDQ C6 C6 C 0 1 N N N -47.043 19.154 32.138 -1.864 0.727 -0.011 C6 FDQ 13 FDQ O6 O6 O 0 1 N N N -47.512 17.924 31.525 -2.262 -0.532 0.536 O6 FDQ 14 FDQ P2 P2 P 0 1 N N N -46.615 16.925 30.630 -3.688 -0.893 -0.117 P2 FDQ 15 FDQ O4P O4P O 0 1 N N N -45.357 17.617 30.231 -3.578 -0.861 -1.592 O4P FDQ 16 FDQ O5P O5P O 0 1 N N N -46.313 15.668 31.402 -4.138 -2.365 0.356 O5P FDQ 17 FDQ O6P O6P O 0 1 N N N -47.388 16.508 29.411 -4.786 0.183 0.363 O6P FDQ 18 FDQ HOP2 HOP2 H 0 0 N N N -49.781 25.399 33.651 4.579 -2.876 -0.568 HOP2 FDQ 19 FDQ HOP3 HOP3 H 0 0 N N N -51.450 22.925 35.079 4.762 -0.607 1.405 HOP3 FDQ 20 FDQ H211 H211 H 0 0 N N N -49.985 21.678 33.260 2.492 0.233 -1.606 H211 FDQ 21 FDQ H212 H212 H 0 0 N N N -48.170 22.283 33.856 3.736 0.977 -0.574 H212 FDQ 22 FDQ H2 H2 H 0 1 N N N -49.424 22.832 31.365 2.071 0.922 1.343 H2 FDQ 23 FDQ H3 H3 H 0 1 N N N -47.268 23.288 30.609 1.979 3.099 0.479 H3 FDQ 24 FDQ HO3 HO3 H 0 1 N N N -46.613 23.387 33.318 1.537 3.467 -1.762 HO3 FDQ 25 FDQ H4 H4 H 0 1 N N N -45.873 21.323 32.397 -0.558 2.721 -0.920 H4 FDQ 26 FDQ HO4 HO4 H 0 1 N N N -45.790 21.430 29.649 -0.056 4.369 0.608 HO4 FDQ 27 FDQ H5 H5 H 0 1 N N N -47.398 19.900 30.200 -0.553 1.147 1.661 H5 FDQ 28 FDQ H61 H61 H 0 1 N N N -47.501 19.289 33.129 -2.607 1.484 0.241 H61 FDQ 29 FDQ H62 H62 H 0 1 N N N -45.951 19.119 32.268 -1.783 0.644 -1.094 H62 FDQ 30 FDQ HOP5 HOP5 H 0 0 N N N -46.249 14.935 30.802 -4.994 -2.541 -0.056 HOP5 FDQ 31 FDQ HOP6 HOP6 H 0 0 N N N -48.307 16.420 29.633 -4.826 0.130 1.328 HOP6 FDQ 32 # # 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 FDQ P1 O1P DOUB N N 1 FDQ P1 O2P SING N N 2 FDQ P1 O3P SING N N 3 FDQ P1 C21 SING N N 4 FDQ O2P HOP2 SING N N 5 FDQ O3P HOP3 SING N N 6 FDQ C21 C2 SING N N 7 FDQ C21 H211 SING N N 8 FDQ C21 H212 SING N N 9 FDQ C2 C3 SING N N 10 FDQ C2 O5 SING N N 11 FDQ C2 H2 SING N N 12 FDQ C3 O3 SING N N 13 FDQ C3 C4 SING N N 14 FDQ C3 H3 SING N N 15 FDQ O3 HO3 SING N N 16 FDQ C4 O4 SING N N 17 FDQ C4 C5 SING N N 18 FDQ C4 H4 SING N N 19 FDQ O4 HO4 SING N N 20 FDQ C5 O5 SING N N 21 FDQ C5 C6 SING N N 22 FDQ C5 H5 SING N N 23 FDQ C6 O6 SING N N 24 FDQ C6 H61 SING N N 25 FDQ C6 H62 SING N N 26 FDQ O6 P2 SING N N 27 FDQ P2 O4P DOUB N N 28 FDQ P2 O5P SING N N 29 FDQ P2 O6P SING N N 30 FDQ O5P HOP5 SING N N 31 FDQ O6P HOP6 SING N N 32 # # 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 FDQ SMILES ACDLabs 10.04 "O=P(OCC1OC(C(O)C1O)CP(=O)(O)O)(O)O" FDQ SMILES_CANONICAL CACTVS 3.341 "O[C@H]1[C@H](O)[C@H](C[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O" FDQ SMILES CACTVS 3.341 "O[CH]1[CH](O)[CH](C[P](O)(O)=O)O[CH]1CO[P](O)(O)=O" FDQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@@H](O1)CP(=O)(O)O)O)O)OP(=O)(O)O" FDQ SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)CP(=O)(O)O)O)O)OP(=O)(O)O" FDQ InChI InChI 1.03 "InChI=1S/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1" FDQ InChIKey InChI 1.03 YBOWGOLYQKBCFB-JGWLITMVSA-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 FDQ "SYSTEMATIC NAME" ACDLabs 10.04 "2,5-anhydro-1-deoxy-1-phosphono-6-O-phosphono-D-glucitol" FDQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methylphosphonic acid" # # 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 FDQ "CARBOHYDRATE ISOMER" D PDB ? FDQ "CARBOHYDRATE RING" furanose 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 FDQ "Create component" 2000-04-06 RCSB FDQ "Modify descriptor" 2011-06-04 RCSB FDQ "Other modification" 2020-07-03 RCSB FDQ "Modify name" 2020-07-17 RCSB FDQ "Modify synonyms" 2020-07-17 RCSB FDQ "Modify internal type" 2020-07-17 RCSB FDQ "Modify linking type" 2020-07-17 RCSB ##