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 
# 
