data_7OF
#

_chem_comp.id                                   7OF
_chem_comp.name                                 "(~{N}~{E})-~{N}-[1-[(6-chloranylpyridin-3-yl)methyl]pyridin-2-ylidene]-2,2,2-tris(fluoranyl)ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H9 Cl F3 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-08-10
_chem_comp.pdbx_modified_date                   2022-01-28
_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                       315.678
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7OF
_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       7PE6
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
7OF  C1   C1   C   0  1  N  N  N  58.846  -16.640   1.000   2.331  -0.794   0.474  C1   7OF   1  
7OF  C2   C2   C   0  1  N  N  N  60.076  -16.804   0.065   3.476  -1.504  -0.201  C2   7OF   2  
7OF  N3   N1   N   0  1  Y  N  N  55.147  -13.407  -1.529  -2.739  -1.419  -0.023  N3   7OF   3  
7OF  C4   C3   C   0  1  N  N  N  57.983  -12.758   0.885  -0.573   1.135  -1.652  C4   7OF   4  
7OF  C5   C4   C   0  1  Y  N  N  57.243  -13.257  -0.337  -1.775   0.468  -1.034  C5   7OF   5  
7OF  C6   C5   C   0  1  Y  N  N  57.867  -13.991  -1.346  -2.979   1.148  -0.931  C6   7OF   6  
7OF  C8   C6   C   0  1  Y  N  N  55.795  -14.110  -2.466  -3.900  -0.803   0.092  C8   7OF   7  
7OF  C9   C7   C   0  1  Y  N  N  55.873  -12.995  -0.481  -1.691  -0.829  -0.564  C9   7OF   8  
7OF  C10  C8   C   0  1  N  N  N  56.869  -12.818   3.047  -0.085   3.121  -0.322  C10  7OF   9  
7OF  C11  C9   C   0  1  N  N  N  56.437  -13.417   4.174   0.610   3.779   0.638  C11  7OF  10  
7OF  C12  C10  C   0  1  N  N  N  56.737  -14.791   4.354   1.628   3.125   1.340  C12  7OF  11  
7OF  C13  C11  C   0  1  N  N  N  57.436  -15.463   3.391   1.914   1.820   1.049  C13  7OF  12  
7OF  CL1  CL1  CL  0  0  N  N  N  54.828  -14.635  -3.810  -5.244  -1.632   0.813  CL1  7OF  13  
7OF  C7   C12  C   0  1  Y  N  N  57.136  -14.422  -2.425  -4.059   0.496  -0.357  C7   7OF  14  
7OF  N2   N2   N   0  1  N  N  N  57.573  -13.471   2.090   0.191   1.825  -0.610  N2   7OF  15  
7OF  C3   C13  C   0  1  N  N  N  57.878  -14.836   2.219   1.181   1.163   0.053  C3   7OF  16  
7OF  N1   N3   N   0  1  N  N  N  58.587  -15.319   1.154   1.453  -0.115  -0.249  N1   7OF  17  
7OF  O1   O1   O   0  1  N  N  N  58.292  -17.658   1.439   2.210  -0.849   1.684  O1   7OF  18  
7OF  F1   F1   F   0  1  N  N  N  60.234  -15.868  -0.818   4.257  -0.573  -0.895  F1   7OF  19  
7OF  F2   F2   F   0  1  N  N  N  61.213  -16.841   0.773   4.261  -2.145   0.763  F2   7OF  20  
7OF  F3   F3   F   0  1  N  N  N  60.016  -17.978  -0.597   2.973  -2.452  -1.099  F3   7OF  21  
7OF  H1   H1   H   0  1  N  N  N  59.063  -12.905   0.733   0.057   0.382  -2.125  H1   7OF  22  
7OF  H2   H2   H   0  1  N  N  N  57.774  -11.686   1.016  -0.902   1.856  -2.400  H2   7OF  23  
7OF  H3   H3   H   0  1  N  N  N  58.920  -14.219  -1.279  -3.073   2.163  -1.290  H3   7OF  24  
7OF  H4   H4   H   0  1  N  N  N  55.376  -12.431   0.295  -0.757  -1.365  -0.641  H4   7OF  25  
7OF  H5   H5   H   0  1  N  N  N  56.645  -11.772   2.900  -0.869   3.632  -0.859  H5   7OF  26  
7OF  H6   H6   H   0  1  N  N  N  55.879  -12.867   4.918   0.377   4.810   0.861  H6   7OF  27  
7OF  H7   H7   H   0  1  N  N  N  56.415  -15.304   5.248   2.184   3.647   2.106  H7   7OF  28  
7OF  H8   H8   H   0  1  N  N  N  57.654  -16.510   3.538   2.697   1.302   1.582  H8   7OF  29  
7OF  H9   H9   H   0  1  N  N  N  57.599  -14.989  -3.219  -5.011   0.996  -0.260  H9   7OF  30  
#   #
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
7OF  CL1  C8   SING  N  N   1  
7OF  C8   C7   DOUB  Y  N   2  
7OF  C8   N3   SING  Y  N   3  
7OF  C7   C6   SING  Y  N   4  
7OF  N3   C9   DOUB  Y  N   5  
7OF  C6   C5   DOUB  Y  N   6  
7OF  F1   C2   SING  N  N   7  
7OF  F3   C2   SING  N  N   8  
7OF  C9   C5   SING  Y  N   9  
7OF  C5   C4   SING  N  N  10  
7OF  C2   F2   SING  N  N  11  
7OF  C2   C1   SING  N  N  12  
7OF  C4   N2   SING  N  N  13  
7OF  C1   N1   SING  N  N  14  
7OF  C1   O1   DOUB  N  N  15  
7OF  N1   C3   DOUB  N  N  16  
7OF  N2   C3   SING  N  N  17  
7OF  N2   C10  SING  N  N  18  
7OF  C3   C13  SING  N  N  19  
7OF  C10  C11  DOUB  N  N  20  
7OF  C13  C12  DOUB  N  N  21  
7OF  C11  C12  SING  N  N  22  
7OF  C4   H1   SING  N  N  23  
7OF  C4   H2   SING  N  N  24  
7OF  C6   H3   SING  N  N  25  
7OF  C9   H4   SING  N  N  26  
7OF  C10  H5   SING  N  N  27  
7OF  C11  H6   SING  N  N  28  
7OF  C12  H7   SING  N  N  29  
7OF  C13  H8   SING  N  N  30  
7OF  C7   H9   SING  N  N  31  
#   #
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
7OF  InChI             InChI                 1.03   "InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+"  
7OF  InChIKey          InChI                 1.03   DHQKLWKZSFCKTA-YBFXNURJSA-N  
7OF  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)C(=O)N=C1C=CC=CN1Cc2ccc(Cl)nc2"  
7OF  SMILES            CACTVS                3.385  "FC(F)(F)C(=O)N=C1C=CC=CN1Cc2ccc(Cl)nc2"  
7OF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ncc1CN\2C=CC=C/C2=N\C(=O)C(F)(F)F)Cl"  
7OF  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ncc1CN2C=CC=CC2=NC(=O)C(F)(F)F)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          7OF
_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       "(~{N}~{E})-~{N}-[1-[(6-chloranylpyridin-3-yl)methyl]pyridin-2-ylidene]-2,2,2-tris(fluoranyl)ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7OF  "Create component"  2021-08-10  PDBE  
7OF  "Initial release"   2022-02-02  RCSB  
##
