data_F18
#

_chem_comp.id                                   F18
_chem_comp.name                                 "4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H10 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        CAN508
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-05-02
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       218.215
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    F18
_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       2CLX
_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
F18  C3    C3    C  0  1  Y  N  N  23.768  30.740  10.477   2.871   0.540  -0.433  C3    F18   1  
F18  C6    C6    C  0  1  Y  N  N  24.015  29.440  10.880   1.857   0.573  -1.382  C6    F18   2  
F18  C2    C2    C  0  1  Y  N  N  25.065  28.773  10.285   0.806  -0.315  -1.302  C2    F18   3  
F18  O3    O3    O  0  1  N  N  N  22.746  31.400  11.088   3.904   1.418  -0.516  O3    F18   4  
F18  C5    C5    C  0  1  Y  N  N  25.846  29.376   9.307   0.763  -1.251  -0.265  C5    F18   5  
F18  C4    C4    C  0  1  Y  N  N  25.613  30.682   8.889   1.785  -1.280   0.687  C4    F18   6  
F18  C1    C1    C  0  1  Y  N  N  24.563  31.344   9.507   2.829  -0.384   0.603  C1    F18   7  
F18  N9    N9    N  0  1  N  N  N  26.756  28.534   8.859  -0.278  -2.134  -0.182  N9    F18   8  
F18  N13   N13   N  0  1  N  N  N  27.696  28.612   8.075  -1.478  -1.701   0.010  N13   F18   9  
F18  C14   C14   C  0  1  Y  N  N  28.282  29.560   7.346  -1.696  -0.377   0.225  C14   F18  10  
F18  C19   C19   C  0  1  Y  N  N  29.431  29.164   6.685  -2.608   0.433  -0.448  C19   F18  11  
F18  N16   N16   N  0  1  N  N  N  29.990  27.959   6.715  -3.462   0.041  -1.462  N16   F18  12  
F18  N20   N20   N  0  1  Y  N  N  29.900  30.195   5.998  -2.503   1.673   0.075  N20   F18  13  
F18  N17   N17   N  0  1  Y  N  N  29.158  31.164   6.202  -1.528   1.653   1.077  N17   F18  14  
F18  C15   C15   C  0  1  Y  N  N  28.135  30.903   6.992  -1.043   0.442   1.183  C15   F18  15  
F18  N18   N18   N  0  1  N  N  N  27.262  31.837   7.342  -0.055   0.029   2.078  N18   F18  16  
F18  H6    H6    H  0  1  N  N  N  23.406  28.964  11.635   1.891   1.297  -2.183  H6    F18  17  
F18  H2    H2    H  0  1  N  N  N  25.285  27.759  10.586   0.018  -0.288  -2.040  H2    F18  18  
F18  H3    H3    H  0  1  N  N  N  22.967  31.554  11.999   3.755   2.247  -0.041  H3    F18  19  
F18  H4    H4    H  0  1  N  N  N  26.215  31.153   8.127   1.755  -2.001   1.490  H4    F18  20  
F18  H1    H1    H  0  1  N  N  N  24.354  32.366   9.225   3.619  -0.407   1.338  H1    F18  21  
F18  H161  1H16  H  0  0  N  N  N  30.871  28.012   7.185  -3.461  -0.880  -1.768  H161  F18  22  
F18  H162  2H16  H  0  0  N  N  N  30.130  27.633   5.780  -4.062   0.686  -1.868  H162  F18  23  
F18  H20   H20   H  0  1  N  N  N  30.713  30.191   5.415  -3.017   2.448  -0.199  H20   F18  24  
F18  H181  1H18  H  0  0  N  N  N  27.271  32.791   7.043   0.138  -0.916   2.186  H181  F18  25  
F18  H182  2H18  H  0  0  N  N  N  26.593  31.420   7.958   0.439   0.686   2.593  H182  F18  26  
#   #
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
F18  C3   C6    SING  Y  N   1  
F18  C3   O3    SING  N  N   2  
F18  C3   C1    DOUB  Y  N   3  
F18  C6   C2    DOUB  Y  N   4  
F18  C6   H6    SING  N  N   5  
F18  C2   C5    SING  Y  N   6  
F18  C2   H2    SING  N  N   7  
F18  O3   H3    SING  N  N   8  
F18  C5   C4    DOUB  Y  N   9  
F18  C5   N9    SING  N  N  10  
F18  C4   C1    SING  Y  N  11  
F18  C4   H4    SING  N  N  12  
F18  C1   H1    SING  N  N  13  
F18  N9   N13   DOUB  N  Z  14  
F18  N13  C14   SING  N  N  15  
F18  C14  C19   DOUB  Y  N  16  
F18  C14  C15   SING  Y  N  17  
F18  C19  N16   SING  N  N  18  
F18  C19  N20   SING  Y  N  19  
F18  N16  H161  SING  N  N  20  
F18  N16  H162  SING  N  N  21  
F18  N20  N17   SING  Y  N  22  
F18  N20  H20   SING  N  N  23  
F18  N17  C15   DOUB  Y  N  24  
F18  C15  N18   SING  N  N  25  
F18  N18  H181  SING  N  N  26  
F18  N18  H182  SING  N  N  27  
#   #
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
F18  SMILES            ACDLabs               10.04  "N(=N\c1c(nnc1N)N)\c2ccc(O)cc2"  
F18  InChI             InChI                 1.03   "InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12-"  
F18  InChIKey          InChI                 1.03   AYZRKFOEZQBUEA-SEYXRHQNSA-N  
F18  SMILES_CANONICAL  CACTVS                3.385  "Nc1[nH]nc(N)c1N=Nc2ccc(O)cc2"  
F18  SMILES            CACTVS                3.385  "Nc1[nH]nc(N)c1N=Nc2ccc(O)cc2"  
F18  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.5  "c1cc(ccc1/N=N\c2c([nH]nc2N)N)O"  
F18  SMILES            "OpenEye OEToolkits"  1.7.5  "c1cc(ccc1N=Nc2c([nH]nc2N)N)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
F18  "SYSTEMATIC NAME"  ACDLabs               10.04  "4-[(Z)-(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol"  
F18  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
F18  "Create component"    2006-05-02  EBI   
F18  "Modify descriptor"   2011-06-04  RCSB  
F18  "Modify synonyms"     2011-09-27  EBI   
F18  "Modify descriptor"   2012-01-05  RCSB  
F18  "Modify coordinates"  2012-01-05  RCSB  
F18  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     F18
_pdbx_chem_comp_synonyms.name        CAN508
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
