data_S8F
#

_chem_comp.id                                   S8F
_chem_comp.name                                 "3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H18 F N5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-10-21
_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                       311.357
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    S8F
_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       4V3V
_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
S8F  N01     N01     N  0  1  Y  N  N  10.237   2.203  59.011   5.466  -2.984   0.489  N01     S8F   1  
S8F  C02     C02     C  0  1  Y  N  N  11.453   2.354  58.503   4.581  -2.039   0.650  C02     S8F   2  
S8F  N03     N03     N  0  1  Y  N  N  12.201   1.569  59.276   4.941  -0.975  -0.118  N03     S8F   3  
S8F  C04     C04     C  0  1  Y  N  N  11.597   0.955  60.280   6.102  -1.320  -0.764  C04     S8F   4  
S8F  C05     C05     C  0  1  Y  N  N  10.295   1.369  60.088   6.408  -2.570  -0.372  C05     S8F   5  
S8F  "C1'"   "C1'"   C  0  1  Y  N  N  19.661   6.372  54.283  -4.788   0.370   0.339  "C1'"   S8F   6  
S8F  N11     N11     N  0  1  Y  N  N  14.360   0.596  59.645   4.741   1.179  -1.023  N11     S8F   7  
S8F  C12     C12     C  0  1  Y  N  N  13.531   1.492  59.065   4.259   0.237  -0.228  C12     S8F   8  
S8F  N13     N13     N  0  1  Y  N  N  14.040   2.401  58.211   3.145   0.416   0.464  N13     S8F   9  
S8F  C14     C14     C  0  1  Y  N  N  15.345   2.437  57.928   2.474   1.552   0.383  C14     S8F  10  
S8F  C15     C15     C  0  1  Y  N  N  16.234   1.519  58.521   2.950   2.561  -0.440  C15     S8F  11  
S8F  C16     C16     C  0  1  Y  N  N  15.697   0.572  59.375   4.119   2.339  -1.151  C16     S8F  12  
S8F  C17     C17     C  0  1  N  N  N  15.732   3.545  56.994   1.206   1.748   1.174  C17     S8F  13  
S8F  N18     N18     N  0  1  N  N  N  17.068   3.999  57.350   0.071   1.191   0.427  N18     S8F  14  
S8F  C19     C19     C  0  1  N  N  N  17.820   3.990  56.077  -1.184   1.364   1.170  C19     S8F  15  
S8F  "C2'"   "C2'"   C  0  1  Y  N  N  21.000   6.009  54.080  -5.141  -0.955   0.506  "C2'"   S8F  16  
S8F  C20     C20     C  0  1  N  N  N  17.610   5.284  55.295  -2.341   0.772   0.361  C20     S8F  17  
S8F  C21     C21     C  0  1  N  N  N  18.646   5.259  54.183  -3.648   0.953   1.135  C21     S8F  18  
S8F  "C3'"   "C3'"   C  0  1  Y  N  N  21.986   6.996  54.147  -6.188  -1.490  -0.225  "C3'"   S8F  19  
S8F  "C4'"   "C4'"   C  0  1  Y  N  N  21.608   8.344  54.408  -6.879  -0.696  -1.124  "C4'"   S8F  20  
S8F  "C5'"   "C5'"   C  0  1  Y  N  N  20.255   8.709  54.594  -6.524   0.630  -1.290  "C5'"   S8F  21  
S8F  "C6'"   "C6'"   C  0  1  Y  N  N  19.264   7.712  54.536  -5.476   1.161  -0.563  "C6'"   S8F  22  
S8F  "F7'"   "F7'"   F  0  1  N  N  N  23.292   6.647  53.964  -6.533  -2.786  -0.063  "F7'"   S8F  23  
S8F  H02     H02     H  0  1  N  N  N  11.761   2.964  57.667   3.710  -2.092   1.285  H02     S8F  24  
S8F  H04     H04     H  0  1  N  N  N  12.009   0.308  61.040   6.661  -0.706  -1.454  H04     S8F  25  
S8F  H05     H05     H  0  1  N  N  N   9.452   1.077  60.697   7.266  -3.142  -0.695  H05     S8F  26  
S8F  H15     H15     H  0  1  N  N  N  17.294   1.553  58.317   2.421   3.499  -0.526  H15     S8F  27  
S8F  H16     H16     H  0  1  N  N  N  16.330  -0.179  59.824   4.517   3.104  -1.801  H16     S8F  28  
S8F  H17     H17     H  0  1  N  N  N  15.729   3.176  55.958   1.295   1.238   2.134  H17     S8F  29  
S8F  H17A    H17A    H  0  0  N  N  N  15.019   4.377  57.089   1.043   2.813   1.342  H17A    S8F  30  
S8F  HN18    HN18    H  0  0  N  N  N  17.036   4.922  57.734   0.007   1.602  -0.492  HN18    S8F  31  
S8F  H19     H19     H  0  1  N  N  N  18.892   3.874  56.296  -1.112   0.851   2.129  H19     S8F  32  
S8F  H19A    H19A    H  0  0  N  N  N  17.477   3.143  55.465  -1.364   2.426   1.338  H19A    S8F  33  
S8F  "H2'"   "H2'"   H  0  1  N  N  N  21.265   4.982  53.875  -4.600  -1.574   1.207  "H2'"   S8F  34  
S8F  H20     H20     H  0  1  N  N  N  16.594   5.318  54.874  -2.413   1.285  -0.598  H20     S8F  35  
S8F  H20A    H20A    H  0  0  N  N  N  17.766   6.157  55.946  -2.161  -0.289   0.194  H20A    S8F  36  
S8F  H21     H21     H  0  1  N  N  N  18.124   5.349  53.219  -3.828   2.015   1.303  H21     S8F  37  
S8F  H21A    H21A    H  0  0  N  N  N  19.178   4.297  54.224  -3.576   0.440   2.095  H21A    S8F  38  
S8F  "H4'"   "H4'"   H  0  1  N  N  N  22.372   9.105  54.465  -7.696  -1.112  -1.696  "H4'"   S8F  39  
S8F  "H5'"   "H5'"   H  0  1  N  N  N  19.986   9.739  54.778  -7.064   1.249  -1.991  "H5'"   S8F  40  
S8F  "H6'"   "H6'"   H  0  1  N  N  N  18.223   7.960  54.681  -5.199   2.197  -0.693  "H6'"   S8F  41  
#   #
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
S8F  N01    C02     DOUB  Y  N   1  
S8F  N01    C05     SING  Y  N   2  
S8F  C02    N03     SING  Y  N   3  
S8F  N03    C04     SING  Y  N   4  
S8F  N03    C12     SING  N  N   5  
S8F  C04    C05     DOUB  Y  N   6  
S8F  "C1'"  "C2'"   DOUB  Y  N   7  
S8F  "C1'"  C21     SING  N  N   8  
S8F  "C1'"  "C6'"   SING  Y  N   9  
S8F  N11    C12     DOUB  Y  N  10  
S8F  N11    C16     SING  Y  N  11  
S8F  C12    N13     SING  Y  N  12  
S8F  N13    C14     DOUB  Y  N  13  
S8F  C14    C15     SING  Y  N  14  
S8F  C14    C17     SING  N  N  15  
S8F  C15    C16     DOUB  Y  N  16  
S8F  C17    N18     SING  N  N  17  
S8F  N18    C19     SING  N  N  18  
S8F  C19    C20     SING  N  N  19  
S8F  "C2'"  "C3'"   SING  Y  N  20  
S8F  C20    C21     SING  N  N  21  
S8F  "C3'"  "C4'"   DOUB  Y  N  22  
S8F  "C3'"  "F7'"   SING  N  N  23  
S8F  "C4'"  "C5'"   SING  Y  N  24  
S8F  "C5'"  "C6'"   DOUB  Y  N  25  
S8F  C02    H02     SING  N  N  26  
S8F  C04    H04     SING  N  N  27  
S8F  C05    H05     SING  N  N  28  
S8F  C15    H15     SING  N  N  29  
S8F  C16    H16     SING  N  N  30  
S8F  C17    H17     SING  N  N  31  
S8F  C17    H17A    SING  N  N  32  
S8F  N18    HN18    SING  N  N  33  
S8F  C19    H19     SING  N  N  34  
S8F  C19    H19A    SING  N  N  35  
S8F  "C2'"  "H2'"   SING  N  N  36  
S8F  C20    H20     SING  N  N  37  
S8F  C20    H20A    SING  N  N  38  
S8F  C21    H21     SING  N  N  39  
S8F  C21    H21A    SING  N  N  40  
S8F  "C4'"  "H4'"   SING  N  N  41  
S8F  "C5'"  "H5'"   SING  N  N  42  
S8F  "C6'"  "H6'"   SING  N  N  43  
#   #
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
S8F  SMILES            ACDLabs               12.01  "Fc1cccc(c1)CCCNCc2nc(ncc2)n3ccnc3"  
S8F  InChI             InChI                 1.03   "InChI=1S/C17H18FN5/c18-15-5-1-3-14(11-15)4-2-7-19-12-16-6-8-21-17(22-16)23-10-9-20-13-23/h1,3,5-6,8-11,13,19H,2,4,7,12H2"  
S8F  InChIKey          InChI                 1.03   MFPWDFATUAKLEA-UHFFFAOYSA-N  
S8F  SMILES_CANONICAL  CACTVS                3.385  "Fc1cccc(CCCNCc2ccnc(n2)n3ccnc3)c1"  
S8F  SMILES            CACTVS                3.385  "Fc1cccc(CCCNCc2ccnc(n2)n3ccnc3)c1"  
S8F  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3"  
S8F  SMILES            "OpenEye OEToolkits"  1.7.6  "c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3"  
#   #
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
S8F  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine"  
S8F  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "3-(3-fluorophenyl)-N-[(2-imidazol-1-ylpyrimidin-4-yl)methyl]propan-1-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
S8F  "Create component"  2014-10-21  EBI   
S8F  "Modify synonyms"   2014-10-22  EBI   
S8F  "Initial release"   2014-12-24  RCSB  
S8F  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     S8F
_pdbx_chem_comp_synonyms.name        "N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
