data_3F0
#

_chem_comp.id                                   3F0
_chem_comp.name                                 "2-azanyl-3-fluoranyl-benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H6 F N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        3-fluoroanthranilate
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-02-05
_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                       155.126
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    3F0
_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       4OWM
_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
3F0  OAB  O1  O  0  1  N  N  N  -20.283  -34.049  18.742   2.229  -1.338   0.103  OAB  3F0   1  
3F0  CAH  C1  C  0  1  N  N  N  -19.304  -34.802  18.530   1.991  -0.150   0.010  CAH  3F0   2  
3F0  OAC  O2  O  0  1  N  N  N  -19.077  -35.758  19.306   3.002   0.734  -0.098  OAC  3F0   3  
3F0  CAK  C2  C  0  1  Y  N  N  -18.473  -34.544  17.444   0.596   0.323   0.011  CAK  3F0   4  
3F0  CAG  C3  C  0  1  Y  N  N  -17.609  -35.533  16.947   0.318   1.694   0.029  CAG  3F0   5  
3F0  CAE  C4  C  0  1  Y  N  N  -16.784  -35.231  15.846  -0.988   2.131   0.029  CAE  3F0   6  
3F0  CAF  C5  C  0  1  Y  N  N  -16.829  -33.962  15.257  -2.032   1.219   0.012  CAF  3F0   7  
3F0  CAJ  C6  C  0  1  Y  N  N  -17.698  -32.976  15.737  -1.776  -0.138  -0.006  CAJ  3F0   8  
3F0  FAD  F1  F  0  1  N  N  N  -17.786  -31.611  15.180  -2.800  -1.019  -0.023  FAD  3F0   9  
3F0  CAI  C7  C  0  1  Y  N  N  -18.488  -33.280  16.824  -0.462  -0.598  -0.012  CAI  3F0  10  
3F0  NAA  N1  N  0  1  N  N  N  -19.287  -32.295  17.256  -0.200  -1.963  -0.031  NAA  3F0  11  
3F0  H1   H1  H  0  1  N  N  N  -19.732  -35.771  19.994   3.900   0.376  -0.098  H1   3F0  12  
3F0  H2   H2  H  0  1  N  N  N  -17.577  -36.512  17.403   1.127   2.409   0.043  H2   3F0  13  
3F0  H3   H3  H  0  1  N  N  N  -16.114  -35.982  15.455  -1.200   3.190   0.043  H3   3F0  14  
3F0  H4   H4  H  0  1  N  N  N  -16.184  -33.741  14.420  -3.053   1.572   0.016  H4   3F0  15  
3F0  H5   H5  H  0  1  N  N  N  -19.815  -32.614  18.043  -0.930  -2.596  -0.119  H5   3F0  16  
3F0  H6   H6  H  0  1  N  N  N  -18.731  -31.509  17.525   0.713  -2.282   0.045  H6   3F0  17  
#   #
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
3F0  FAD  CAJ  SING  N  N   1  
3F0  CAF  CAJ  DOUB  Y  N   2  
3F0  CAF  CAE  SING  Y  N   3  
3F0  CAJ  CAI  SING  Y  N   4  
3F0  CAE  CAG  DOUB  Y  N   5  
3F0  CAI  NAA  SING  N  N   6  
3F0  CAI  CAK  DOUB  Y  N   7  
3F0  CAG  CAK  SING  Y  N   8  
3F0  CAK  CAH  SING  N  N   9  
3F0  CAH  OAB  DOUB  N  N  10  
3F0  CAH  OAC  SING  N  N  11  
3F0  OAC  H1   SING  N  N  12  
3F0  CAG  H2   SING  N  N  13  
3F0  CAE  H3   SING  N  N  14  
3F0  CAF  H4   SING  N  N  15  
3F0  NAA  H5   SING  N  N  16  
3F0  NAA  H6   SING  N  N  17  
#   #
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
3F0  SMILES            ACDLabs               12.01  "Fc1cccc(C(=O)O)c1N"  
3F0  InChI             InChI                 1.03   "InChI=1S/C7H6FNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)"  
3F0  InChIKey          InChI                 1.03   KUHAYJJXXGBYBW-UHFFFAOYSA-N  
3F0  SMILES_CANONICAL  CACTVS                3.385  "Nc1c(F)cccc1C(O)=O"  
3F0  SMILES            CACTVS                3.385  "Nc1c(F)cccc1C(O)=O"  
3F0  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "c1cc(c(c(c1)F)N)C(=O)O"  
3F0  SMILES            "OpenEye OEToolkits"  1.9.2  "c1cc(c(c(c1)F)N)C(=O)O"  
#   #
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
3F0  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-amino-3-fluorobenzoic acid"  
3F0  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "2-azanyl-3-fluoranyl-benzoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
3F0  "Create component"   2014-02-05  RCSB  
3F0  "Initial release"    2014-04-23  RCSB  
3F0  "Modify descriptor"  2014-09-05  RCSB  
3F0  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     3F0
_pdbx_chem_comp_synonyms.name        3-fluoroanthranilate
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
