data_JDL
#

_chem_comp.id                                   JDL
_chem_comp.name                                 "6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H12 F N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-21
_chem_comp.pdbx_modified_date                   2022-05-13
_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                       205.231
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JDL
_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       7EU5
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
JDL  C9   C1   C  0  1  Y  N  N  -5.852  6.195  8.055  -2.462   0.850  -0.150  C9   JDL   1  
JDL  C12  C2   C  0  1  Y  N  N  -6.739  7.558  6.260  -1.708  -1.422   0.191  C12  JDL   2  
JDL  C6   C3   C  0  1  Y  N  N  -5.989  5.090  7.282  -1.155   1.298  -0.114  C6   JDL   3  
JDL  C13  C4   C  0  1  Y  N  N  -6.872  6.416  5.503  -0.410  -0.983   0.226  C13  JDL   4  
JDL  C5   C5   C  0  1  Y  N  N  -6.482  5.232  6.055  -0.150   0.380   0.067  C5   JDL   5  
JDL  C10  C6   C  0  1  Y  N  N  -6.232  7.406  7.528  -2.733  -0.502   0.003  C10  JDL   6  
JDL  C3   C7   C  0  1  N  N  N  -6.788  3.985  4.105   2.233   0.134   0.193  C3   JDL   7  
JDL  C7   C8   C  0  1  N  N  N  -5.668  3.721  7.580  -0.514   2.661  -0.238  C7   JDL   8  
JDL  C14  C9   C  0  1  N  N  N  -7.408  6.391  4.110   0.788  -1.870   0.450  C14  JDL   9  
JDL  C8   C10  C  0  1  N  N  N  -5.918  3.050  6.257   1.004   2.397  -0.118  C8   JDL  10  
JDL  C1   C11  C  0  1  N  N  N  -7.235  5.257  1.989   2.939  -1.968  -0.902  C1   JDL  11  
JDL  N4   N1   N  0  1  N  N  N  -6.541  4.031  5.445   1.132   0.962   0.054  N4   JDL  12  
JDL  N2   N2   N  0  1  N  N  N  -7.011  5.195  3.414   1.992  -1.209  -0.082  N2   JDL  13  
JDL  N15  N3   N  0  1  N  N  N  -6.822  2.721  3.524   3.405   0.579   0.553  N15  JDL  14  
JDL  F11  F1   F  0  1  N  N  N  -6.080  8.475  8.312  -4.013  -0.931  -0.032  F11  JDL  15  
JDL  H1   H1   H  0  1  N  N  N  -5.455  6.126  9.057  -3.271   1.552  -0.292  H1   JDL  16  
JDL  H2   H2   H  0  1  N  N  N  -7.020  8.527  5.876  -1.933  -2.472   0.308  H2   JDL  17  
JDL  H4   H4   H  0  1  N  N  N  -6.325  3.317  8.364  -0.747   3.103  -1.207  H4   JDL  18  
JDL  H5   H5   H  0  1  N  N  N  -7.026  7.266  3.564   0.913  -2.049   1.518  H5   JDL  19  
JDL  H6   H6   H  0  1  N  N  N  -8.506  6.434  4.149   0.638  -2.820  -0.063  H6   JDL  20  
JDL  H7   H7   H  0  1  N  N  N  -6.580  2.181  6.386   1.515   2.715  -1.026  H7   JDL  21  
JDL  H8   H8   H  0  1  N  N  N  -7.383  6.304  1.686   3.761  -1.319  -1.203  H8   JDL  22  
JDL  H9   H9   H  0  1  N  N  N  -6.363  4.843  1.462   3.331  -2.806  -0.325  H9   JDL  23  
JDL  H10  H10  H  0  1  N  N  N  -8.130  4.671  1.733   2.431  -2.345  -1.790  H10  JDL  24  
JDL  H12  H12  H  0  1  N  N  N  -6.655  1.997  4.193   3.530   1.523   0.735  H12  JDL  25  
JDL  H3   H3   H  0  1  N  N  N  -4.618  3.615  7.891  -0.852   3.314   0.567  H3   JDL  26  
JDL  H15  H15  H  0  1  N  N  N  -4.969  2.724  5.806   1.411   2.920   0.747  H15  JDL  27  
#   #
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
JDL  C1   N2   SING  N  N   1  
JDL  N2   C3   SING  N  N   2  
JDL  N2   C14  SING  N  N   3  
JDL  N15  C3   DOUB  N  N   4  
JDL  C3   N4   SING  N  N   5  
JDL  C14  C13  SING  N  N   6  
JDL  N4   C5   SING  N  N   7  
JDL  N4   C8   SING  N  N   8  
JDL  C13  C5   DOUB  Y  N   9  
JDL  C13  C12  SING  Y  N  10  
JDL  C5   C6   SING  Y  N  11  
JDL  C8   C7   SING  N  N  12  
JDL  C12  C10  DOUB  Y  N  13  
JDL  C6   C7   SING  N  N  14  
JDL  C6   C9   DOUB  Y  N  15  
JDL  C10  C9   SING  Y  N  16  
JDL  C10  F11  SING  N  N  17  
JDL  C9   H1   SING  N  N  18  
JDL  C12  H2   SING  N  N  19  
JDL  C7   H4   SING  N  N  20  
JDL  C14  H5   SING  N  N  21  
JDL  C14  H6   SING  N  N  22  
JDL  C8   H7   SING  N  N  23  
JDL  C1   H8   SING  N  N  24  
JDL  C1   H9   SING  N  N  25  
JDL  C1   H10  SING  N  N  26  
JDL  N15  H12  SING  N  N  27  
JDL  C7   H3   SING  N  N  28  
JDL  C8   H15  SING  N  N  29  
#   #
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
JDL  InChI             InChI                 1.03   "InChI=1S/C11H12FN3/c1-14-6-8-5-9(12)4-7-2-3-15(10(7)8)11(14)13/h4-5,13H,2-3,6H2,1H3/b13-11-"  
JDL  InChIKey          InChI                 1.03   FHPIUPDPCMWKJY-QBFSEMIESA-N  
JDL  SMILES_CANONICAL  CACTVS                3.385  "CN1Cc2cc(F)cc3CCN(C1=N)c23"  
JDL  SMILES            CACTVS                3.385  "CN1Cc2cc(F)cc3CCN(C1=N)c23"  
JDL  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C\1/N(Cc2cc(cc3c2N1CC3)F)C"  
JDL  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1Cc2cc(cc3c2N(C1=N)CC3)F"  
#
_pdbx_chem_comp_identifier.comp_id          JDL
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JDL  "Create component"  2021-05-21  PDBJ  
JDL  "Initial release"   2022-05-18  RCSB  
##
