data_A2F
#

_chem_comp.id                                   A2F
_chem_comp.name                                 2-fluoroadenine
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H4 F N5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        2-fluoro-7H-purin-6-amine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-02-20
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       153.117
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    A2F
_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       3GB9
_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
A2F  F     F     F  0  1  N  N  N  -23.354   1.389  -39.079  -3.001   0.834  -0.001  F     A2F   1  
A2F  C2    C2    C  0  1  Y  N  N  -22.449   1.654  -40.010  -1.713   0.426  -0.002  C2    A2F   2  
A2F  N3    N3    N  0  1  Y  N  N  -21.544   2.641  -39.788  -0.760   1.335   0.002  N3    A2F   3  
A2F  N1    N1    N  0  1  Y  N  N  -22.475   0.924  -41.151  -1.456  -0.872  -0.000  N1    A2F   4  
A2F  C6    C6    C  0  1  Y  N  N  -21.567   1.176  -42.139  -0.205  -1.324   0.000  C6    A2F   5  
A2F  N6    N6    N  0  1  N  N  N  -21.546   0.464  -43.292   0.055  -2.685   0.001  N6    A2F   6  
A2F  C5    C5    C  0  1  Y  N  N  -20.630   2.170  -41.936   0.839  -0.398  -0.001  C5    A2F   7  
A2F  C4    C4    C  0  1  Y  N  N  -20.624   2.904  -40.760   0.527   0.971   0.003  C4    A2F   8  
A2F  N7    N7    N  0  1  Y  N  N  -19.620   2.638  -42.670   2.217  -0.476  -0.001  N7    A2F   9  
A2F  C8    C8    C  0  1  Y  N  N  -19.037   3.604  -42.012   2.688   0.791  -0.002  C8    A2F  10  
A2F  N9    N9    N  0  1  Y  N  N  -19.609   3.773  -40.872   1.696   1.638   0.001  N9    A2F  11  
A2F  HN6   HN6   H  0  1  N  N  N  -21.541   1.091  -44.071  -0.679  -3.319   0.002  HN6   A2F  12  
A2F  HN6A  HN6A  H  0  0  N  N  N  -20.724  -0.106  -43.317   0.971  -3.004   0.001  HN6A  A2F  13  
A2F  H8    H8    H  0  1  N  N  N  -18.196   4.178  -42.373   3.733   1.063  -0.003  H8    A2F  14  
A2F  HN7   HN7   H  0  1  N  N  N  -19.353   2.305  -43.574   2.748  -1.288  -0.000  HN7   A2F  15  
#   #
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
A2F  C2  F     SING  N  N   1  
A2F  N1  C2    DOUB  Y  N   2  
A2F  C2  N3    SING  Y  N   3  
A2F  C4  N3    DOUB  Y  N   4  
A2F  C6  N1    SING  Y  N   5  
A2F  N6  C6    SING  N  N   6  
A2F  C6  C5    DOUB  Y  N   7  
A2F  N6  HN6   SING  N  N   8  
A2F  N6  HN6A  SING  N  N   9  
A2F  N7  C5    SING  Y  N  10  
A2F  C5  C4    SING  Y  N  11  
A2F  N9  C4    SING  Y  N  12  
A2F  N7  C8    SING  Y  N  13  
A2F  C8  N9    DOUB  Y  N  14  
A2F  C8  H8    SING  N  N  15  
A2F  N7  HN7   SING  N  N  16  
#   #
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
A2F  SMILES            ACDLabs               10.04  "Fc1nc(c2c(n1)ncn2)N"  
A2F  SMILES_CANONICAL  CACTVS                3.341  "Nc1nc(F)nc2nc[nH]c12"  
A2F  SMILES            CACTVS                3.341  "Nc1nc(F)nc2nc[nH]c12"  
A2F  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1[nH]c2c(nc(nc2n1)F)N"  
A2F  SMILES            "OpenEye OEToolkits"  1.5.0  "c1[nH]c2c(nc(nc2n1)F)N"  
A2F  InChI             InChI                 1.03   "InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)"  
A2F  InChIKey          InChI                 1.03   WKMPTBDYDNUJLF-UHFFFAOYSA-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
A2F  "SYSTEMATIC NAME"  ACDLabs               10.04  2-fluoro-7H-purin-6-amine  
A2F  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  2-fluoro-7H-purin-6-amine  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
A2F  "Create component"      2009-02-20  RCSB  
A2F  "Modify aromatic_flag"  2011-06-04  RCSB  
A2F  "Modify descriptor"     2011-06-04  RCSB  
A2F  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     A2F
_pdbx_chem_comp_synonyms.name        2-fluoro-7H-purin-6-amine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
