data_FPY
#

_chem_comp.id                                   FPY
_chem_comp.name                                 "(4S)-5-FLUORO-4-HYDROXY-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H5 F N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-FLUORO-4-(S)-HYDROXY-3,4-DIHYDROPYRIMIDINE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-11-10
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       132.093
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FPY
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1RA0
_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
FPY  N1   N1   N  0  1  N  N  N  3.991  23.827  102.073  -1.068   1.237  -0.205  N1   FPY   1  
FPY  C2   C2   C  0  1  N  N  N  4.045  22.437  102.311  -1.615   0.037   0.028  C2   FPY   2  
FPY  O2   O2   O  0  1  N  N  N  3.513  21.555  101.619  -2.824  -0.082  -0.026  O2   FPY   3  
FPY  N3   N3   N  0  1  N  N  N  4.771  22.087  103.431  -0.863  -1.043   0.322  N3   FPY   4  
FPY  C4   C4   C  0  1  N  N  S  5.423  23.018  104.300   0.599  -0.881   0.384  C4   FPY   5  
FPY  O4   O4   O  0  1  N  N  N  6.882  22.800  104.006   1.181  -1.783  -0.559  O4   FPY   6  
FPY  C5   C5   C  0  1  N  N  N  5.323  24.424  104.016   1.155   0.501   0.110  C5   FPY   7  
FPY  F5   F5   F  0  1  N  N  N  5.900  25.297  104.823   2.485   0.733   0.148  F5   FPY   8  
FPY  C6   C6   C  0  1  N  N  N  4.632  24.811  102.934   0.302   1.472  -0.165  C6   FPY   9  
FPY  HN1  HN1  H  0  1  N  N  N  3.007  24.084  101.999  -1.656   1.980  -0.411  HN1  FPY  10  
FPY  HN3  HN3  H  0  1  N  N  N  4.829  21.088  103.627  -1.275  -1.905   0.487  HN3  FPY  11  
FPY  H4   H4   H  0  1  N  N  N  4.976  22.835  105.305   0.928  -1.184   1.378  H4   FPY  12  
FPY  HO4  HO4  H  0  1  N  N  N  7.315  23.418  104.583   2.140  -1.708  -0.463  HO4  FPY  13  
FPY  H6   H6   H  0  1  N  N  N  4.592  25.899  102.759   0.676   2.465  -0.363  H6   FPY  14  
#   #
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
FPY  N1  C2   SING  N  N   1  
FPY  N1  C6   SING  N  N   2  
FPY  N1  HN1  SING  N  N   3  
FPY  C2  O2   DOUB  N  N   4  
FPY  C2  N3   SING  N  N   5  
FPY  N3  C4   SING  N  N   6  
FPY  N3  HN3  SING  N  N   7  
FPY  C4  O4   SING  N  N   8  
FPY  C4  C5   SING  N  N   9  
FPY  C4  H4   SING  N  N  10  
FPY  O4  HO4  SING  N  N  11  
FPY  C5  F5   SING  N  N  12  
FPY  C5  C6   DOUB  N  N  13  
FPY  C6  H6   SING  N  N  14  
#   #
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
FPY  SMILES            ACDLabs               10.04  "FC1=CNC(=O)NC1O"  
FPY  SMILES_CANONICAL  CACTVS                3.341  "O[C@@H]1NC(=O)NC=C1F"  
FPY  SMILES            CACTVS                3.341  "O[CH]1NC(=O)NC=C1F"  
FPY  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C1=C([C@@H](NC(=O)N1)O)F"  
FPY  SMILES            "OpenEye OEToolkits"  1.5.0  "C1=C(C(NC(=O)N1)O)F"  
FPY  InChI             InChI                 1.03   "InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m0/s1"  
FPY  InChIKey          InChI                 1.03   PRVUBDAKZJCBTI-VKHMYHEASA-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
FPY  "SYSTEMATIC NAME"  ACDLabs               10.04  "(4S)-5-fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one"  
FPY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(4S)-5-fluoro-4-hydroxy-3,4-dihydro-1H-pyrimidin-2-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
FPY  "Create component"   2003-11-10  RCSB  
FPY  "Modify descriptor"  2011-06-04  RCSB  
FPY  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FPY
_pdbx_chem_comp_synonyms.name        "5-FLUORO-4-(S)-HYDROXY-3,4-DIHYDROPYRIMIDINE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
