data_JVS # _chem_comp.id JVS _chem_comp.name 1-deoxy-1-fluoro-2-O-phosphono-alpha-D-gluco-hept-2-ulopyranose _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 F O9 P" _chem_comp.mon_nstd_parent_comp_id GLC _chem_comp.pdbx_synonyms ;1-deoxy-1-fluoro-2-O-phosphono-alpha-D-gluco-hept-2-ulose; 1-deoxy-1-fluoro-2-O-phosphono-D-gluco-hept-2-ulose; 1-deoxy-1-fluoro-2-O-phosphono-gluco-hept-2-ulose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-04 _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 292.153 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JVS _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 6MNV _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 JVS 1-deoxy-1-fluoro-2-O-phosphono-alpha-D-gluco-hept-2-ulose PDB ? 2 JVS 1-deoxy-1-fluoro-2-O-phosphono-D-gluco-hept-2-ulose PDB ? 3 JVS 1-deoxy-1-fluoro-2-O-phosphono-gluco-hept-2-ulose 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 JVS C3 C02 C 0 1 N N S 27.231 53.237 16.150 2.168 -1.007 0.510 C3 JVS 1 JVS C4 C03 C 0 1 N N S 28.342 52.402 16.647 2.513 0.418 0.067 C4 JVS 2 JVS C5 C05 C 0 1 N N R 28.438 51.105 15.842 1.220 1.222 -0.093 C5 JVS 3 JVS C6 C06 C 0 1 N N N 29.560 50.276 16.362 1.552 2.629 -0.593 C6 JVS 4 JVS C1 C09 C 0 1 N N S 25.995 51.168 15.541 -0.025 -0.750 -0.653 C1 JVS 5 JVS C15 C15 C 0 1 N N N 24.763 50.385 15.855 -0.953 -1.337 -1.719 C15 JVS 6 JVS C2 C17 C 0 1 N N R 25.960 52.473 16.349 1.217 -1.633 -0.515 C2 JVS 7 JVS F16 F16 F 0 1 N N N 24.707 50.352 17.220 -2.011 -0.452 -1.954 F16 JVS 8 JVS O6 O07 O 0 1 N N N 29.058 49.441 17.366 0.359 3.414 -0.633 O6 JVS 9 JVS O5 O08 O 0 1 N N N 27.147 50.343 15.926 0.369 0.569 -1.037 O5 JVS 10 JVS O1 O10 O 0 1 N N N 26.162 51.465 14.177 -0.713 -0.696 0.599 O1 JVS 11 JVS O1P O1P O 0 1 N N N 23.932 52.682 13.559 -2.042 1.539 0.217 O1P JVS 12 JVS O2 O2 O 0 1 N N N 24.832 53.285 16.000 0.831 -2.937 -0.075 O2 JVS 13 JVS O2P O2P O 0 1 N N N 25.606 52.239 11.790 -3.177 -0.709 0.050 O2P JVS 14 JVS O3 O3 O 0 1 N N N 27.146 54.505 16.874 3.364 -1.786 0.591 O3 JVS 15 JVS O3P O3P O 0 1 N N N 24.302 50.380 12.741 -2.511 0.080 2.353 O3P JVS 16 JVS O4 O4 O 0 1 N N N 29.606 53.108 16.619 3.343 1.037 1.053 O4 JVS 17 JVS P P P 0 1 N N N 24.974 51.691 13.060 -2.134 0.037 0.789 P JVS 18 JVS H3 H1 H 0 1 N N N 27.371 53.433 15.077 1.683 -0.978 1.486 H3 JVS 19 JVS H4 H2 H 0 1 N N N 28.121 52.127 17.689 3.042 0.385 -0.886 H4 JVS 20 JVS H5 H3 H 0 1 N N N 28.635 51.359 14.790 0.712 1.288 0.869 H5 JVS 21 JVS H61 H4 H 0 1 N N N 29.982 49.668 15.548 2.272 3.094 0.081 H61 JVS 22 JVS H62 H5 H 0 1 N N N 30.343 50.928 16.777 1.980 2.567 -1.594 H62 JVS 23 JVS H6 H6 H 0 1 N N N 23.873 50.882 15.443 -0.394 -1.488 -2.643 H6 JVS 24 JVS H7 H7 H 0 1 N N N 24.837 49.367 15.446 -1.347 -2.292 -1.372 H7 JVS 25 JVS H2 H8 H 0 1 N N N 25.888 52.203 17.413 1.720 -1.707 -1.480 H2 JVS 26 JVS HO6 H9 H 0 1 N Y N 29.760 48.903 17.711 0.495 4.320 -0.942 HO6 JVS 27 JVS H10 H10 H 0 1 N N N 23.899 53.429 12.973 -1.377 2.088 0.655 H10 JVS 28 JVS HO2 H11 H 0 1 N Y N 24.842 54.082 16.518 1.571 -3.549 0.038 HO2 JVS 29 JVS HO3 H12 H 0 1 N Y N 27.951 54.995 16.751 4.012 -1.446 1.223 HO3 JVS 30 JVS H13 H13 H 0 1 N N N 24.418 50.180 11.820 -3.356 0.510 2.542 H13 JVS 31 JVS HO4 H14 H 0 1 N Y N 29.532 53.910 17.122 3.600 1.943 0.836 HO4 JVS 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 JVS O2P P DOUB N N 1 JVS O3P P SING N N 2 JVS P O1P SING N N 3 JVS P O1 SING N N 4 JVS O1 C1 SING N N 5 JVS C1 C15 SING N N 6 JVS C1 O5 SING N N 7 JVS C1 C2 SING N N 8 JVS C5 O5 SING N N 9 JVS C5 C6 SING N N 10 JVS C5 C4 SING N N 11 JVS C15 F16 SING N N 12 JVS O2 C2 SING N N 13 JVS C3 C2 SING N N 14 JVS C3 C4 SING N N 15 JVS C3 O3 SING N N 16 JVS C6 O6 SING N N 17 JVS O4 C4 SING N N 18 JVS C3 H3 SING N N 19 JVS C4 H4 SING N N 20 JVS C5 H5 SING N N 21 JVS C6 H61 SING N N 22 JVS C6 H62 SING N N 23 JVS C15 H6 SING N N 24 JVS C15 H7 SING N N 25 JVS C2 H2 SING N N 26 JVS O6 HO6 SING N N 27 JVS O1P H10 SING N N 28 JVS O2 HO2 SING N N 29 JVS O3 HO3 SING N N 30 JVS O3P H13 SING N N 31 JVS O4 HO4 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 JVS SMILES ACDLabs 12.01 "C1(C(C(CF)(OC(C1O)CO)OP(O)(=O)O)O)O" JVS InChI InChI 1.03 "InChI=1S/C7H14FO9P/c8-2-7(17-18(13,14)15)6(12)5(11)4(10)3(1-9)16-7/h3-6,9-12H,1-2H2,(H2,13,14,15)/t3-,4-,5+,6-,7-/m1/s1" JVS InChIKey InChI 1.03 QZQSCDCQGPJKOV-XUUWZHRGSA-N JVS SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@](CF)(O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O" JVS SMILES CACTVS 3.385 "OC[CH]1O[C](CF)(O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O" JVS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@](O1)(CF)OP(=O)(O)O)O)O)O)O" JVS SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C(O1)(CF)OP(=O)(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 JVS "SYSTEMATIC NAME" ACDLabs 12.01 1-deoxy-1-fluoro-2-O-phosphono-alpha-D-gluco-hept-2-ulopyranose JVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-(fluoranylmethyl)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] dihydrogen phosphate ; # _pdbx_chem_comp_related.comp_id JVS _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 JVS C3 GLC C3 "Carbohydrate core" 2 JVS C4 GLC C4 "Carbohydrate core" 3 JVS C5 GLC C5 "Carbohydrate core" 4 JVS C6 GLC C6 "Carbohydrate core" 5 JVS C1 GLC C1 "Carbohydrate core" 6 JVS C2 GLC C2 "Carbohydrate core" 7 JVS O6 GLC O6 "Carbohydrate core" 8 JVS O5 GLC O5 "Carbohydrate core" 9 JVS O1 GLC O1 "Carbohydrate core" 10 JVS O2 GLC O2 "Carbohydrate core" 11 JVS O3 GLC O3 "Carbohydrate core" 12 JVS O4 GLC O4 "Carbohydrate core" 13 JVS H3 GLC H3 "Carbohydrate core" 14 JVS HO2 GLC HO2 "Carbohydrate core" 15 JVS HO3 GLC HO3 "Carbohydrate core" 16 JVS HO4 GLC HO4 "Carbohydrate core" 17 JVS H4 GLC H4 "Carbohydrate core" 18 JVS H5 GLC H5 "Carbohydrate core" 19 JVS H61 GLC H61 "Carbohydrate core" 20 JVS H62 GLC H62 "Carbohydrate core" 21 JVS H2 GLC H2 "Carbohydrate core" 22 JVS HO6 GLC 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 JVS "CARBOHYDRATE ISOMER" D PDB ? JVS "CARBOHYDRATE RING" pyranose PDB ? JVS "CARBOHYDRATE ANOMER" alpha PDB ? JVS "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 JVS "Create component" 2018-10-04 RCSB JVS "Initial release" 2019-07-31 RCSB JVS "Other modification" 2020-07-03 RCSB JVS "Modify parent residue" 2020-07-17 RCSB JVS "Modify synonyms" 2020-07-17 RCSB JVS "Modify internal type" 2020-07-17 RCSB JVS "Modify linking type" 2020-07-17 RCSB JVS "Modify atom id" 2020-07-17 RCSB JVS "Modify component atom id" 2020-07-17 RCSB JVS "Modify leaving atom flag" 2020-07-17 RCSB ##