data_DKZ # _chem_comp.id DKZ _chem_comp.name "4-amino-1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidin-2(1H)-one" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H14 F N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;4-amino-1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidin-2(1H)-one; 4-amino-1-(3-deoxy-3-fluoro-D-glucosyl)pyrimidin-2(1H)-one; 4-amino-1-(3-deoxy-3-fluoro-glucosyl)pyrimidin-2(1H)-one ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-12 _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 275.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DKZ _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 3L7B _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 DKZ "4-amino-1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidin-2(1H)-one" PDB ? 2 DKZ "4-amino-1-(3-deoxy-3-fluoro-D-glucosyl)pyrimidin-2(1H)-one" PDB ? 3 DKZ "4-amino-1-(3-deoxy-3-fluoro-glucosyl)pyrimidin-2(1H)-one" 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 DKZ C1 C1 C 0 1 N N R 33.524 23.075 27.944 -0.071 0.114 0.676 C1 DKZ 1 DKZ N1 N1 N 0 1 N N N 34.443 23.619 28.970 1.369 -0.002 0.429 N1 DKZ 2 DKZ C2 C2 C 0 1 N N S 33.920 23.254 26.466 -0.603 1.385 0.009 C2 DKZ 3 DKZ N2 N2 N 0 1 N N N 34.685 24.695 31.067 3.123 -0.283 -1.080 N2 DKZ 4 DKZ O2 O2 O 0 1 N N N 34.022 24.658 26.123 0.025 2.529 0.591 O2 DKZ 5 DKZ C3 C3 C 0 1 N N S 32.903 22.518 25.564 -2.118 1.467 0.221 C3 DKZ 6 DKZ F3 F3 F 0 1 N N N 33.366 22.466 24.270 -2.623 2.588 -0.447 F3 DKZ 7 DKZ N3 N3 N 0 1 N N N 36.769 25.102 31.963 5.355 -0.336 -0.371 N3 DKZ 8 DKZ C4 C4 C 0 1 N N R 32.627 21.076 26.055 -2.770 0.199 -0.339 C4 DKZ 9 DKZ O4 O4 O 0 1 N N N 31.453 20.598 25.407 -4.176 0.232 -0.082 O4 DKZ 10 DKZ C5 C5 C 0 1 N N R 32.437 20.964 27.587 -2.154 -1.026 0.342 C5 DKZ 11 DKZ O5 O5 O 0 1 N N N 33.508 21.649 28.284 -0.741 -1.025 0.132 O5 DKZ 12 DKZ C6 C6 C 0 1 N N N 32.440 19.497 28.060 -2.758 -2.299 -0.255 C6 DKZ 13 DKZ O6 O6 O 0 1 N N N 33.558 18.817 27.471 -2.271 -3.437 0.458 O6 DKZ 14 DKZ C7 C7 C 0 1 N N N 35.848 23.510 28.848 2.243 0.065 1.472 C7 DKZ 15 DKZ C8 C8 C 0 1 N N N 36.658 24.025 29.860 3.571 -0.043 1.230 C8 DKZ 16 DKZ C9 C9 C 0 1 N N N 36.032 24.614 30.969 4.012 -0.223 -0.097 C9 DKZ 17 DKZ C10 C10 C 0 1 N N N 33.878 24.203 30.105 1.820 -0.179 -0.826 C10 DKZ 18 DKZ O10 O10 O 0 1 N N N 32.645 24.280 30.202 1.023 -0.242 -1.747 O10 DKZ 19 DKZ H1 H1 H 0 1 N N N 32.567 23.615 27.982 -0.252 0.163 1.750 H1 DKZ 20 DKZ H2 H2 H 0 1 N N N 34.913 22.811 26.302 -0.386 1.354 -1.059 H2 DKZ 21 DKZ HO2 HO2 H 0 1 N Y N 34.267 24.744 25.209 -0.266 3.371 0.215 HO2 DKZ 22 DKZ H3 H3 H 0 1 N N N 31.962 23.086 25.610 -2.333 1.548 1.286 H3 DKZ 23 DKZ HN3 HN3 H 0 1 N N N 36.325 25.516 32.758 6.002 -0.292 0.350 HN3 DKZ 24 DKZ HN3A HN3A H 0 0 N N N 37.767 25.055 31.916 5.655 -0.460 -1.285 HN3A DKZ 25 DKZ H4 H4 H 0 1 N N N 33.513 20.473 25.805 -2.597 0.145 -1.414 H4 DKZ 26 DKZ HO4 HO4 H 0 1 N Y N 31.269 19.712 25.697 -4.631 0.987 -0.481 HO4 DKZ 27 DKZ H5 H5 H 0 1 N N N 31.464 21.423 27.815 -2.363 -0.991 1.411 H5 DKZ 28 DKZ H61 H6 H 0 1 N N N 32.523 19.463 29.156 -3.844 -2.257 -0.175 H61 DKZ 29 DKZ H62 H6A H 0 1 N N N 31.505 19.007 27.750 -2.474 -2.378 -1.304 H62 DKZ 30 DKZ HO6 HO6 H 0 1 N Y N 33.566 17.912 27.759 -2.613 -4.281 0.133 HO6 DKZ 31 DKZ H7 H7 H 0 1 N N N 36.287 23.035 27.983 1.881 0.204 2.480 H7 DKZ 32 DKZ H8 H8 H 0 1 N N N 37.735 23.972 29.792 4.282 0.007 2.042 H8 DKZ 33 # # 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 DKZ C2 C1 SING N N 1 DKZ C1 O5 SING N N 2 DKZ C1 N1 SING N N 3 DKZ C1 H1 SING N N 4 DKZ C7 N1 SING N N 5 DKZ N1 C10 SING N N 6 DKZ C3 C2 SING N N 7 DKZ O2 C2 SING N N 8 DKZ C2 H2 SING N N 9 DKZ C10 N2 SING N N 10 DKZ C9 N2 DOUB N N 11 DKZ O2 HO2 SING N N 12 DKZ F3 C3 SING N N 13 DKZ C3 C4 SING N N 14 DKZ C3 H3 SING N N 15 DKZ C9 N3 SING N N 16 DKZ N3 HN3 SING N N 17 DKZ N3 HN3A SING N N 18 DKZ O4 C4 SING N N 19 DKZ C4 C5 SING N N 20 DKZ C4 H4 SING N N 21 DKZ O4 HO4 SING N N 22 DKZ C5 C6 SING N N 23 DKZ C5 O5 SING N N 24 DKZ C5 H5 SING N N 25 DKZ O6 C6 SING N N 26 DKZ C6 H61 SING N N 27 DKZ C6 H62 SING N N 28 DKZ O6 HO6 SING N N 29 DKZ C7 C8 DOUB N N 30 DKZ C7 H7 SING N N 31 DKZ C8 C9 SING N N 32 DKZ C8 H8 SING N N 33 DKZ C10 O10 DOUB N N 34 # # 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 DKZ SMILES_CANONICAL CACTVS 3.352 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O" DKZ SMILES CACTVS 3.352 "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH](F)[CH]2O" DKZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)F)O" DKZ SMILES "OpenEye OEToolkits" 1.7.0 "C1=CN(C(=O)N=C1N)C2C(C(C(C(O2)CO)O)F)O" DKZ InChI InChI 1.03 "InChI=1S/C10H14FN3O5/c11-6-7(16)4(3-15)19-9(8(6)17)14-2-1-5(12)13-10(14)18/h1-2,4,6-9,15-17H,3H2,(H2,12,13,18)/t4-,6+,7-,8-,9-/m1/s1" DKZ InChIKey InChI 1.03 AGFREDUIXIMAKC-PMPOVCSBSA-N # _pdbx_chem_comp_identifier.comp_id DKZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "4-azanyl-1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-2-one" # # 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 DKZ "CARBOHYDRATE ISOMER" D PDB ? DKZ "CARBOHYDRATE RING" pyranose PDB ? DKZ "CARBOHYDRATE ANOMER" beta PDB ? DKZ "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 DKZ "Create component" 2010-01-12 RCSB DKZ "Modify descriptor" 2011-06-04 RCSB DKZ "Other modification" 2020-07-03 RCSB DKZ "Modify synonyms" 2020-07-17 RCSB DKZ "Modify internal type" 2020-07-17 RCSB DKZ "Modify linking type" 2020-07-17 RCSB DKZ "Modify atom id" 2020-07-17 RCSB DKZ "Modify component atom id" 2020-07-17 RCSB DKZ "Modify leaving atom flag" 2020-07-17 RCSB ##