data_GF0 # _chem_comp.id GF0 _chem_comp.name "2'-deoxy-2'-fluoroguanosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 F N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-14 _chem_comp.pdbx_modified_date 2017-04-14 _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 285.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GF0 _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 5MCR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 GF0 F F1 F 0 1 N N N 31.507 23.958 28.006 -1.455 -2.447 0.289 F GF0 1 GF0 N1 N1 N 0 1 N N N 33.568 28.016 23.635 4.194 -0.225 -0.101 N1 GF0 2 GF0 C2 C1 C 0 1 N N N 32.990 27.770 24.839 3.362 -1.203 -0.556 C2 GF0 3 GF0 N2 N2 N 0 1 N N N 32.486 28.777 25.500 3.900 -2.388 -0.990 N2 GF0 4 GF0 N3 N3 N 0 1 N N N 32.889 26.573 25.407 2.057 -1.044 -0.591 N3 GF0 5 GF0 C4 C2 C 0 1 Y N N 33.406 25.573 24.639 1.488 0.095 -0.179 C4 GF0 6 GF0 C5 C3 C 0 1 Y N N 34.001 25.709 23.407 2.290 1.137 0.299 C5 GF0 7 GF0 C6 C4 C 0 1 N N N 34.116 27.024 22.846 3.691 0.951 0.337 C6 GF0 8 GF0 O6 O1 O 0 1 N N N 34.644 27.347 21.786 4.428 1.832 0.746 O6 GF0 9 GF0 N7 N4 N 0 1 Y N N 34.434 24.467 22.937 1.463 2.155 0.643 N7 GF0 10 GF0 C8 C5 C 0 1 Y N N 34.097 23.637 23.887 0.232 1.807 0.411 C8 GF0 11 GF0 N9 N5 N 0 1 Y N N 33.462 24.233 24.955 0.197 0.541 -0.098 N9 GF0 12 GF0 "C1'" C6 C 0 1 N N R 33.077 23.636 26.258 -1.003 -0.204 -0.488 "C1'" GF0 13 GF0 "C2'" C7 C 0 1 N N R 31.598 23.842 26.626 -1.462 -1.103 0.677 "C2'" GF0 14 GF0 "C3'" C8 C 0 1 N N R 30.940 22.556 26.116 -2.907 -0.632 0.973 "C3'" GF0 15 GF0 "O3'" O2 O 0 1 N N N 29.787 22.202 26.868 -3.763 -1.746 1.235 "O3'" GF0 16 GF0 "C4'" C9 C 0 1 N N R 32.071 21.537 26.312 -3.299 0.067 -0.354 "C4'" GF0 17 GF0 "O4'" O3 O 0 1 N N N 33.309 22.232 26.218 -2.076 0.711 -0.770 "O4'" GF0 18 GF0 "C5'" C10 C 0 1 N N N 32.047 20.365 25.317 -4.401 1.101 -0.112 "C5'" GF0 19 GF0 "O5'" O4 O 0 1 N N N 30.938 19.494 25.520 -4.825 1.646 -1.364 "O5'" GF0 20 GF0 HN1 H1 H 0 1 N N N 33.598 28.959 23.304 5.153 -0.374 -0.088 HN1 GF0 21 GF0 HN2 H2 H 0 1 N N N 32.051 28.625 26.388 4.861 -2.520 -0.970 HN2 GF0 22 GF0 HN2A H3 H 0 0 N N N 32.535 29.700 25.119 3.320 -3.094 -1.317 HN2A GF0 23 GF0 H8 H4 H 0 1 N N N 34.298 22.577 23.840 -0.634 2.427 0.593 H8 GF0 24 GF0 "H1'" H5 H 0 1 N N N 33.692 24.089 27.050 -0.793 -0.813 -1.366 "H1'" GF0 25 GF0 "H2'" H6 H 0 1 N N N 31.191 24.717 26.099 -0.824 -0.955 1.548 "H2'" GF0 26 GF0 "H3'" H7 H 0 1 N N N 30.708 22.654 25.045 -2.924 0.073 1.804 "H3'" GF0 27 GF0 H1 H8 H 0 1 N N N 29.106 22.849 26.727 -3.557 -2.216 2.054 H1 GF0 28 GF0 "H4'" H9 H 0 1 N N N 31.970 21.117 27.324 -3.618 -0.666 -1.094 "H4'" GF0 29 GF0 "H5'A" H10 H 0 0 N N N 32.975 19.786 25.433 -5.247 0.622 0.380 "H5'A" GF0 30 GF0 "H5'" H11 H 0 1 N N N 31.993 20.771 24.296 -4.017 1.900 0.521 "H5'" GF0 31 GF0 H5T H12 H 0 1 N N N 30.968 18.789 24.884 -5.524 2.310 -1.287 H5T GF0 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 GF0 O6 C6 DOUB N N 1 GF0 C6 C5 SING N N 2 GF0 C6 N1 SING N N 3 GF0 N7 C5 SING Y N 4 GF0 N7 C8 DOUB Y N 5 GF0 C5 C4 DOUB Y N 6 GF0 N1 C2 SING N N 7 GF0 C8 N9 SING Y N 8 GF0 C4 N9 SING Y N 9 GF0 C4 N3 SING N N 10 GF0 C2 N3 DOUB N N 11 GF0 C2 N2 SING N N 12 GF0 N9 "C1'" SING N N 13 GF0 "C5'" "O5'" SING N N 14 GF0 "C5'" "C4'" SING N N 15 GF0 "C3'" "C4'" SING N N 16 GF0 "C3'" "C2'" SING N N 17 GF0 "C3'" "O3'" SING N N 18 GF0 "O4'" "C1'" SING N N 19 GF0 "O4'" "C4'" SING N N 20 GF0 "C1'" "C2'" SING N N 21 GF0 "C2'" F SING N N 22 GF0 N1 HN1 SING N N 23 GF0 N2 HN2 SING N N 24 GF0 N2 HN2A SING N N 25 GF0 C8 H8 SING N N 26 GF0 "C1'" "H1'" SING N N 27 GF0 "C2'" "H2'" SING N N 28 GF0 "C3'" "H3'" SING N N 29 GF0 "O3'" H1 SING N N 30 GF0 "C4'" "H4'" SING N N 31 GF0 "C5'" "H5'A" SING N N 32 GF0 "C5'" "H5'" SING N N 33 GF0 "O5'" H5T SING 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 GF0 InChI InChI 1.03 "InChI=1S/C10H12FN5O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,4-,6-,9-/m1/s1" GF0 InChIKey InChI 1.03 UXUZARPLRQRNNX-DXTOWSMRSA-N GF0 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F" GF0 SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3F" GF0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)N=C(NC2=O)N" GF0 SMILES "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1C3C(C(C(O3)CO)O)F)N=C(NC2=O)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 GF0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-3-fluoranyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GF0 "Create component" 2016-11-14 EBI GF0 "Initial release" 2017-04-19 RCSB #