data_JVA # _chem_comp.id JVA _chem_comp.name "2,6-anhydro-5,7-dideoxy-5-fluoro-7-phosphono-D-glycero-D-manno-heptitol" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 F O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-01 _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 260.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JVA _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 6MLW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 JVA C1 C1 C 0 1 N N S 26.145 50.955 15.561 -0.031 0.970 0.669 C1 JVA 1 JVA C2 C2 C 0 1 N N S 25.973 52.205 16.517 1.308 1.669 0.419 C2 JVA 2 JVA C3 C3 C 0 1 N N S 27.267 53.008 16.489 2.063 0.928 -0.688 C3 JVA 3 JVA C4 C4 C 0 1 N N S 28.473 52.196 16.905 2.240 -0.538 -0.278 C4 JVA 4 JVA C5 C5 C 0 1 N N R 28.617 50.911 16.002 0.865 -1.151 -0.002 C5 JVA 5 JVA C6 C6 C 0 1 N N N 29.935 50.275 16.401 1.036 -2.598 0.466 C6 JVA 6 JVA C7 C7 C 0 1 N N N 26.196 51.249 14.183 -0.885 1.035 -0.600 C7 JVA 7 JVA O3 O3 O 0 1 N N N 27.181 54.287 17.220 3.346 1.529 -0.877 O3 JVA 8 JVA F2 F2 F 0 1 N N N 25.458 51.746 17.684 2.068 1.655 1.594 F2 JVA 9 JVA O1P O1P O 0 1 N N N 24.022 52.946 13.677 -3.297 1.256 0.816 O1P JVA 10 JVA O2P O2P O 0 1 N N N 23.817 50.557 13.059 -3.386 0.282 -1.624 O2P JVA 11 JVA O3P O3P O 0 1 N N N 25.276 51.937 11.717 -2.385 -1.036 0.282 O3P JVA 12 JVA O4 O4 O 0 1 N N N 29.725 52.950 16.977 2.879 -1.256 -1.336 O4 JVA 13 JVA O5 O5 O 0 1 N N N 27.345 50.074 15.958 0.203 -0.397 1.015 O5 JVA 14 JVA O6 O6 O 0 1 N N N 29.749 49.406 17.472 -0.248 -3.207 0.612 O6 JVA 15 JVA P P P 0 1 N N N 24.760 51.738 13.126 -2.533 0.334 -0.260 P JVA 16 JVA H1 H1 H 0 1 N N N 25.252 50.336 15.729 -0.555 1.467 1.485 H1 JVA 17 JVA H2 H2 H 0 1 N N N 25.213 52.838 16.035 1.129 2.699 0.113 H2 JVA 18 JVA H3 H3 H 0 1 N N N 27.432 53.269 15.433 1.494 0.981 -1.616 H3 JVA 19 JVA H4 H4 H 0 1 N N N 28.263 51.825 17.919 2.852 -0.593 0.622 H4 JVA 20 JVA H5 H5 H 0 1 N N N 28.762 51.290 14.980 0.268 -1.133 -0.914 H5 JVA 21 JVA H6 H6 H 0 1 N N N 30.341 49.715 15.546 1.619 -3.151 -0.270 H6 JVA 22 JVA H7 H7 H 0 1 N N N 30.644 51.063 16.693 1.555 -2.611 1.424 H7 JVA 23 JVA H8 H8 H 0 1 N N N 26.609 50.346 13.710 -0.990 2.073 -0.914 H8 JVA 24 JVA H9 H9 H 0 1 N N N 26.918 52.074 14.090 -0.403 0.462 -1.392 H9 JVA 25 JVA H10 H10 H 0 1 N N N 28.015 54.740 17.167 3.309 2.461 -1.132 H10 JVA 26 JVA H11 H11 H 0 1 N N N 24.012 53.636 13.024 -3.430 2.170 0.527 H11 JVA 27 JVA H12 H12 H 0 1 N N N 23.778 50.233 12.167 -4.276 -0.081 -1.518 H12 JVA 28 JVA H13 H13 H 0 1 N N N 29.603 53.715 17.527 3.755 -0.917 -1.567 H13 JVA 29 JVA H14 H14 H 0 1 N N N 30.581 49.015 17.711 -0.216 -4.127 0.907 H14 JVA 30 # # 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 JVA O3P P DOUB N N 1 JVA O2P P SING N N 2 JVA P O1P SING N N 3 JVA P C7 SING N N 4 JVA C7 C1 SING N N 5 JVA C1 O5 SING N N 6 JVA C1 C2 SING N N 7 JVA O5 C5 SING N N 8 JVA C5 C6 SING N N 9 JVA C5 C4 SING N N 10 JVA C6 O6 SING N N 11 JVA C3 C2 SING N N 12 JVA C3 C4 SING N N 13 JVA C3 O3 SING N N 14 JVA C2 F2 SING N N 15 JVA C4 O4 SING N N 16 JVA C1 H1 SING N N 17 JVA C2 H2 SING N N 18 JVA C3 H3 SING N N 19 JVA C4 H4 SING N N 20 JVA C5 H5 SING N N 21 JVA C6 H6 SING N N 22 JVA C6 H7 SING N N 23 JVA C7 H8 SING N N 24 JVA C7 H9 SING N N 25 JVA O3 H10 SING N N 26 JVA O1P H11 SING N N 27 JVA O2P H12 SING N N 28 JVA O4 H13 SING N N 29 JVA O6 H14 SING N N 30 # # 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 JVA SMILES ACDLabs 12.01 "C1(OC(C(C(C1F)O)O)CO)CP(O)(O)=O" JVA InChI InChI 1.03 "InChI=1S/C7H14FO7P/c8-5-4(2-16(12,13)14)15-3(1-9)6(10)7(5)11/h3-7,9-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-,7-/m1/s1" JVA InChIKey InChI 1.03 CDQMFQZEPGCBTC-NYMZXIIRSA-N JVA SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](C[P](O)(O)=O)[C@@H](F)[C@@H](O)[C@@H]1O" JVA SMILES CACTVS 3.385 "OC[CH]1O[CH](C[P](O)(O)=O)[CH](F)[CH](O)[CH]1O" JVA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CP(=O)(O)O)F)O)O)O" JVA SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C(O1)CP(=O)(O)O)F)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 JVA "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-anhydro-5,7-dideoxy-5-fluoro-7-phosphono-D-glycero-D-manno-heptitol" JVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S},3~{S},4~{S},5~{S},6~{R})-3-fluoranyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-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 JVA "CARBOHYDRATE ISOMER" D PDB ? JVA "CARBOHYDRATE RING" pyranose 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 JVA "Create component" 2018-10-01 RCSB JVA "Initial release" 2019-07-31 RCSB JVA "Other modification" 2020-07-03 RCSB JVA "Modify internal type" 2020-07-17 RCSB JVA "Modify linking type" 2020-07-17 RCSB ##