data_NQE
#

_chem_comp.id                                   NQE
_chem_comp.name                                 "2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H13 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-11
_chem_comp.pdbx_modified_date                   2020-04-17
_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                       279.297
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NQE
_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       6TOF
_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
NQE  C1   C1   C  0  1  N  N  N  -28.070  32.449   -8.133  -3.873  -0.673  -0.198  C1   NQE   1  
NQE  C2   C2   C  0  1  N  N  N  -29.710  30.566   -8.519  -2.350  -2.520  -0.929  C2   NQE   2  
NQE  C3   C3   C  0  1  Y  N  N  -27.478  30.858   -9.637  -1.712  -0.159  -0.227  C3   NQE   3  
NQE  C4   C4   C  0  1  Y  N  N  -27.395  29.757  -10.468  -0.332  -0.102  -0.336  C4   NQE   4  
NQE  C6   C5   C  0  1  Y  N  N  -25.189  30.502  -11.104  -0.374   2.187   0.405  C6   NQE   5  
NQE  C7   C6   C  0  1  Y  N  N  -25.298  31.619  -10.298  -1.749   2.134   0.515  C7   NQE   6  
NQE  C9   C7   C  0  1  Y  N  N  -26.046  28.811  -13.671   2.496   0.007   0.134  C9   NQE   7  
NQE  C10  C8   C  0  1  Y  N  N  -26.034  29.993  -15.646   2.606  -2.182   0.861  C10  NQE   8  
NQE  C12  C9   C  0  1  Y  N  N  -25.830  27.646  -15.762   4.634  -1.113   0.184  C12  NQE   9  
NQE  N4   N1   N  0  1  N  N  N  -25.901  25.212  -13.352   5.019   2.160  -0.980  N4   NQE  10  
NQE  C14  C10  C  0  1  N  N  N  -25.904  26.263  -13.776   4.517   1.221  -0.586  C14  NQE  11  
NQE  C13  C11  C  0  1  Y  N  N  -25.915  27.569  -14.375   3.883   0.036  -0.089  C13  NQE  12  
NQE  C11  C12  C  0  1  Y  N  N  -25.883  28.867  -16.399   3.974  -2.231   0.662  C11  NQE  13  
NQE  N3   N2   N  0  1  Y  N  N  -26.123  29.982  -14.315   1.916  -1.089   0.599  N3   NQE  14  
NQE  N2   N3   N  0  1  N  N  N  -25.963  28.849  -12.336   1.732   1.131  -0.128  N2   NQE  15  
NQE  C5   C13  C  0  1  Y  N  N  -26.235  29.585  -11.209   0.338   1.071  -0.020  C5   NQE  16  
NQE  C8   C14  C  0  1  Y  N  N  -26.451  31.788   -9.560  -2.424   0.965   0.200  C8   NQE  17  
NQE  N    N4   N  0  1  N  N  N  -26.827  32.760   -8.644  -3.772   0.607   0.208  N    NQE  18  
NQE  C    C15  C  0  1  N  N  N  -26.036  33.937   -8.310  -4.888   1.475   0.592  C    NQE  19  
NQE  N1   N5   N  0  1  N  N  N  -28.459  31.273   -8.753  -2.648  -1.163  -0.465  N1   NQE  20  
NQE  O    O1   O  0  1  N  N  N  -28.700  33.085   -7.320  -4.914  -1.294  -0.303  O    NQE  21  
NQE  H1   H1   H  0  1  N  N  N  -30.305  31.111   -7.771  -2.187  -3.170  -0.069  H1   NQE  22  
NQE  H2   H2   H  0  1  N  N  N  -30.275  30.500   -9.460  -3.189  -2.896  -1.515  H2   NQE  23  
NQE  H3   H3   H  0  1  N  N  N  -29.495  29.553   -8.149  -1.453  -2.503  -1.547  H3   NQE  24  
NQE  H4   H4   H  0  1  N  N  N  -28.209  29.051  -10.538   0.222  -0.970  -0.665  H4   NQE  25  
NQE  H5   H5   H  0  1  N  N  N  -24.279  30.336  -11.662   0.151   3.099   0.650  H5   NQE  26  
NQE  H6   H6   H  0  1  N  N  N  -24.499  32.343  -10.247  -2.299   3.002   0.847  H6   NQE  27  
NQE  H7   H7   H  0  1  N  N  N  -26.084  30.945  -16.154   2.094  -3.055   1.239  H7   NQE  28  
NQE  H8   H8   H  0  1  N  N  N  -25.722  26.742  -16.343   5.702  -1.126   0.025  H8   NQE  29  
NQE  H9   H9   H  0  1  N  N  N  -25.806  28.930  -17.474   4.524  -3.134   0.883  H9   NQE  30  
NQE  H10  H10  H  0  1  N  N  N  -25.527  27.999  -12.040   2.163   1.961  -0.387  H10  NQE  31  
NQE  H11  H11  H  0  1  N  N  N  -26.569  34.536   -7.558  -5.254   2.006  -0.287  H11  NQE  32  
NQE  H12  H12  H  0  1  N  N  N  -25.063  33.622   -7.905  -5.691   0.871   1.012  H12  NQE  33  
NQE  H13  H13  H  0  1  N  N  N  -25.878  34.541   -9.215  -4.548   2.196   1.336  H13  NQE  34  
#   #
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
NQE  C11  C12  DOUB  Y  N   1  
NQE  C11  C10  SING  Y  N   2  
NQE  C12  C13  SING  Y  N   3  
NQE  C10  N3   DOUB  Y  N   4  
NQE  C13  C14  SING  N  N   5  
NQE  C13  C9   DOUB  Y  N   6  
NQE  N3   C9   SING  Y  N   7  
NQE  C14  N4   TRIP  N  N   8  
NQE  C9   N2   SING  N  N   9  
NQE  N2   C5   SING  N  N  10  
NQE  C5   C6   DOUB  Y  N  11  
NQE  C5   C4   SING  Y  N  12  
NQE  C6   C7   SING  Y  N  13  
NQE  C4   C3   DOUB  Y  N  14  
NQE  C7   C8   DOUB  Y  N  15  
NQE  C3   C8   SING  Y  N  16  
NQE  C3   N1   SING  N  N  17  
NQE  C8   N    SING  N  N  18  
NQE  N1   C2   SING  N  N  19  
NQE  N1   C1   SING  N  N  20  
NQE  N    C    SING  N  N  21  
NQE  N    C1   SING  N  N  22  
NQE  C1   O    DOUB  N  N  23  
NQE  C2   H1   SING  N  N  24  
NQE  C2   H2   SING  N  N  25  
NQE  C2   H3   SING  N  N  26  
NQE  C4   H4   SING  N  N  27  
NQE  C6   H5   SING  N  N  28  
NQE  C7   H6   SING  N  N  29  
NQE  C10  H7   SING  N  N  30  
NQE  C12  H8   SING  N  N  31  
NQE  C11  H9   SING  N  N  32  
NQE  N2   H10  SING  N  N  33  
NQE  C    H11  SING  N  N  34  
NQE  C    H12  SING  N  N  35  
NQE  C    H13  SING  N  N  36  
#   #
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
NQE  InChI             InChI                 1.03   "InChI=1S/C15H13N5O/c1-19-12-6-5-11(8-13(12)20(2)15(19)21)18-14-10(9-16)4-3-7-17-14/h3-8H,1-2H3,(H,17,18)"  
NQE  InChIKey          InChI                 1.03   PLONIHFWCNPQPN-UHFFFAOYSA-N  
NQE  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12"  
NQE  SMILES            CACTVS                3.385  "CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12"  
NQE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1c2ccc(cc2N(C1=O)C)Nc3c(cccn3)C#N"  
NQE  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1c2ccc(cc2N(C1=O)C)Nc3c(cccn3)C#N"  
#
_pdbx_chem_comp_identifier.comp_id          NQE
_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       "2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NQE  "Create component"  2019-12-11  PDBE  
NQE  "Initial release"   2020-04-22  RCSB  
##
