data_JV4 # _chem_comp.id JV4 _chem_comp.name 6-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucopyranose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 F O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;6-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucose; 6-deoxy-6-fluoro-1-O-phosphono-D-glucose; 6-deoxy-6-fluoro-1-O-phosphono-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-28 _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 262.127 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JV4 _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 6MLF _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 JV4 6-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucose PDB ? 2 JV4 6-deoxy-6-fluoro-1-O-phosphono-D-glucose PDB ? 3 JV4 6-deoxy-6-fluoro-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 JV4 C3 C02 C 0 1 N N S 27.212 53.202 16.406 1.784 -1.359 0.355 C3 JV4 1 JV4 C4 C03 C 0 1 N N S 28.321 52.349 16.849 2.443 0.008 0.149 C4 JV4 2 JV4 C5 C05 C 0 1 N N S 28.466 51.188 15.870 1.354 1.073 -0.007 C5 JV4 3 JV4 C6 C06 C 0 1 N N N 29.597 50.318 16.288 2.003 2.432 -0.273 C6 JV4 4 JV4 C1 C09 C 0 1 N N R 26.021 51.237 15.508 -0.174 -0.520 -0.945 C1 JV4 5 JV4 C2 C15 C 0 1 N N R 25.953 52.410 16.503 0.853 -1.648 -0.827 C2 JV4 6 JV4 F07 F07 F 0 1 N N N 29.248 49.582 17.380 1.016 3.423 -0.302 F07 JV4 7 JV4 O5 O08 O 0 1 N N N 27.184 50.400 15.772 0.505 0.727 -1.104 O5 JV4 8 JV4 O1 O10 O 0 1 N N N 26.156 51.753 14.213 -0.975 -0.479 0.238 O1 JV4 9 JV4 O1P O1P O 0 1 N N N 23.854 52.887 13.831 -2.562 1.582 -0.145 O1P JV4 10 JV4 O2 O2 O 0 1 N N N 24.831 53.237 16.233 0.178 -2.889 -0.610 O2 JV4 11 JV4 O2P O2P O 0 1 N N N 25.298 52.374 11.840 -3.284 -0.761 -0.742 O2P JV4 12 JV4 O3 O3 O 0 1 N N N 27.133 54.427 17.210 2.792 -2.369 0.428 O3 JV4 13 JV4 O3P O3P O 0 1 N N N 24.206 50.533 13.049 -3.133 -0.190 1.712 O3P JV4 14 JV4 O4 O4 O 0 1 N N N 29.572 53.113 16.957 3.258 0.321 1.280 O4 JV4 15 JV4 P11 P11 P 0 1 N N N 24.855 51.887 13.214 -2.506 0.021 0.244 P11 JV4 16 JV4 H3 H1 H 0 1 N N N 27.373 53.477 15.353 1.207 -1.350 1.280 H3 JV4 17 JV4 H4 H2 H 0 1 N N N 28.075 51.933 17.837 3.060 -0.017 -0.749 H4 JV4 18 JV4 H5 H3 H 0 1 N N N 28.692 51.604 14.877 0.763 1.125 0.908 H5 JV4 19 JV4 H61 H4 H 0 1 N N N 29.858 49.640 15.462 2.718 2.655 0.519 H61 JV4 20 JV4 H62 H5 H 0 1 N N N 30.466 50.946 16.536 2.520 2.406 -1.232 H62 JV4 21 JV4 H1 H6 H 0 1 N N N 25.101 50.641 15.597 -0.813 -0.698 -1.810 H1 JV4 22 JV4 H2 H7 H 0 1 N N N 25.873 51.994 17.518 1.438 -1.706 -1.745 H2 JV4 23 JV4 H8 H8 H 0 1 N N N 23.714 53.608 13.229 -2.072 2.156 0.460 H8 JV4 24 JV4 HO2 H9 H 0 1 N Y N 24.807 53.953 16.857 -0.430 -3.135 -1.321 HO2 JV4 25 JV4 HO3 H10 H 0 1 N Y N 27.946 54.912 17.130 2.445 -3.263 0.551 HO3 JV4 26 JV4 H11 H11 H 0 1 N N N 24.217 50.286 12.132 -4.055 0.091 1.789 H11 JV4 27 JV4 HO4 H12 H 0 1 N Y N 29.455 53.828 17.571 3.707 1.175 1.217 HO4 JV4 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 JV4 O2P P11 DOUB N N 1 JV4 O3P P11 SING N N 2 JV4 P11 O1P SING N N 3 JV4 P11 O1 SING N N 4 JV4 O1 C1 SING N N 5 JV4 C1 O5 SING N N 6 JV4 C1 C2 SING N N 7 JV4 O5 C5 SING N N 8 JV4 C5 C6 SING N N 9 JV4 C5 C4 SING N N 10 JV4 O2 C2 SING N N 11 JV4 C6 F07 SING N N 12 JV4 C3 C2 SING N N 13 JV4 C3 C4 SING N N 14 JV4 C3 O3 SING N N 15 JV4 C4 O4 SING N N 16 JV4 C3 H3 SING N N 17 JV4 C4 H4 SING N N 18 JV4 C5 H5 SING N N 19 JV4 C6 H61 SING N N 20 JV4 C6 H62 SING N N 21 JV4 C1 H1 SING N N 22 JV4 C2 H2 SING N N 23 JV4 O1P H8 SING N N 24 JV4 O2 HO2 SING N N 25 JV4 O3 HO3 SING N N 26 JV4 O3P H11 SING N N 27 JV4 O4 HO4 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 JV4 SMILES ACDLabs 12.01 "C1(C(C(OC(C1O)CF)OP(O)(=O)O)O)O" JV4 InChI InChI 1.03 "InChI=1S/C6H12FO8P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-6,8-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1" JV4 InChIKey InChI 1.03 ZDQPPJLAZOIPEN-VFUOTHLCSA-N JV4 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](O)[C@@H](CF)O[C@H](O[P](O)(O)=O)[C@@H]1O" JV4 SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](CF)O[CH](O[P](O)(O)=O)[CH]1O" JV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)F" JV4 SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)F" # # 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 JV4 "SYSTEMATIC NAME" ACDLabs 12.01 6-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucopyranose JV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(fluoranylmethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] dihydrogen phosphate" # # 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 JV4 "CARBOHYDRATE ISOMER" D PDB ? JV4 "CARBOHYDRATE RING" pyranose PDB ? JV4 "CARBOHYDRATE ANOMER" alpha PDB ? JV4 "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 JV4 "Create component" 2018-09-28 RCSB JV4 "Initial release" 2019-07-31 RCSB JV4 "Other modification" 2020-07-03 RCSB JV4 "Modify synonyms" 2020-07-17 RCSB JV4 "Modify atom id" 2020-07-17 RCSB JV4 "Modify component atom id" 2020-07-17 RCSB JV4 "Modify leaving atom flag" 2020-07-17 RCSB ##