data_VHQ
#

_chem_comp.id                                   VHQ
_chem_comp.name                                 "2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H11 Cl N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-18
_chem_comp.pdbx_modified_date                   2021-12-03
_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                       310.738
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VHQ
_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       7OKE
_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
VHQ  C1   C1   C   0  1  Y  N  N  -73.565  48.174  13.164  -3.237   0.342   0.081  C1   VHQ   1  
VHQ  C11  C2   C   0  1  N  N  N  -78.898  50.451  19.290   5.378   1.359  -0.840  C11  VHQ   2  
VHQ  C2   C3   C   0  1  Y  N  N  -74.554  48.451  14.131  -1.856   0.185  -0.149  C2   VHQ   3  
VHQ  C7   C4   C   0  1  Y  N  N  -76.870  47.522  18.130   2.326  -0.405   0.440  C7   VHQ   4  
VHQ  C6   C5   C   0  1  Y  N  N  -75.839  47.266  17.222   0.948  -0.186   0.530  C6   VHQ   5  
VHQ  C5   C6   C   0  1  Y  N  N  -75.323  48.296  16.447   0.411   0.988   0.036  C5   VHQ   6  
VHQ  C4   C7   C   0  1  Y  N  N  -75.840  49.427  12.372  -2.323  -2.034  -0.913  C4   VHQ   7  
VHQ  C3   C8   C   0  1  Y  N  N  -75.715  49.094  13.706  -1.408  -1.035  -0.656  C3   VHQ   8  
VHQ  C8   C9   C   0  1  Y  N  N  -77.363  48.829  18.247   3.156   0.567  -0.148  C8   VHQ   9  
VHQ  C9   C10  C   0  1  Y  N  N  -76.833  49.855  17.478   2.595   1.740  -0.644  C9   VHQ  10  
VHQ  C10  C11  C   0  1  Y  N  N  -75.815  49.586  16.585   1.238   1.949  -0.546  C10  VHQ  11  
VHQ  C12  C12  C   0  1  N  N  N  -79.001  48.091  19.926   5.061  -0.786   0.251  C12  VHQ  12  
VHQ  C14  C13  C   0  1  N  N  N  -77.458  46.490  18.940   2.931  -1.635   0.958  C14  VHQ  13  
VHQ  C15  C14  C   0  1  N  N  N  -72.354  47.511  13.541  -3.756   1.571   0.600  C15  VHQ  14  
VHQ  N3   N1   N   0  1  N  N  N  -71.369  46.989  13.785  -4.167   2.547   1.012  N3   VHQ  15  
VHQ  N    N2   N   0  1  Y  N  N  -74.908  49.173  11.446  -3.613  -1.855  -0.692  N    VHQ  16  
VHQ  C    C15  C   0  1  Y  N  N  -73.813  48.563  11.856  -4.092  -0.724  -0.214  C    VHQ  17  
VHQ  CL   CL1  CL  0  0  N  N  N  -72.617  48.231  10.655  -5.799  -0.556   0.053  CL   VHQ  18  
VHQ  N1   N3   N   0  1  N  N  N  -74.370  48.085  15.449  -0.967   1.214   0.122  N1   VHQ  19  
VHQ  N2   N4   N   0  1  N  N  N  -78.409  49.085  19.143   4.516   0.346  -0.227  N2   VHQ  20  
VHQ  O    O1   O   0  1  N  N  N  -79.933  48.386  20.661   6.266  -0.948   0.165  O    VHQ  21  
VHQ  C13  C16  C   0  1  N  N  N  -78.463  46.766  19.782   4.273  -1.792   0.851  C13  VHQ  22  
VHQ  H1   H1   H   0  1  N  N  N  -79.714  50.472  20.028   5.718   2.058  -0.076  H1   VHQ  23  
VHQ  H2   H2   H   0  1  N  N  N  -78.078  51.099  19.632   6.240   0.874  -1.298  H2   VHQ  24  
VHQ  H3   H3   H   0  1  N  N  N  -79.271  50.813  18.321   4.818   1.899  -1.604  H3   VHQ  25  
VHQ  H4   H4   H   0  1  N  N  N  -75.443  46.266  17.123   0.307  -0.930   0.980  H4   VHQ  26  
VHQ  H5   H5   H   0  1  N  N  N  -76.746  49.923  12.056  -1.978  -2.979  -1.306  H5   VHQ  27  
VHQ  H6   H6   H   0  1  N  N  N  -76.502  49.328  14.407  -0.357  -1.195  -0.846  H6   VHQ  28  
VHQ  H7   H7   H   0  1  N  N  N  -77.215  50.860  17.578   3.225   2.491  -1.097  H7   VHQ  29  
VHQ  H8   H8   H   0  1  N  N  N  -75.399  50.385  15.990   0.808   2.863  -0.929  H8   VHQ  30  
VHQ  H9   H9   H   0  1  N  N  N  -77.085  45.479  18.869   2.320  -2.399   1.416  H9   VHQ  31  
VHQ  H10  H10  H   0  1  N  N  N  -73.508  47.645  15.702  -1.300   2.090   0.370  H10  VHQ  32  
VHQ  H11  H11  H   0  1  N  N  N  -78.883  45.965  20.373   4.741  -2.690   1.225  H11  VHQ  33  
#   #
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
VHQ  CL   C    SING  N  N   1  
VHQ  N    C    DOUB  Y  N   2  
VHQ  N    C4   SING  Y  N   3  
VHQ  C    C1   SING  Y  N   4  
VHQ  C4   C3   DOUB  Y  N   5  
VHQ  C1   C15  SING  N  N   6  
VHQ  C1   C2   DOUB  Y  N   7  
VHQ  C15  N3   TRIP  N  N   8  
VHQ  C3   C2   SING  Y  N   9  
VHQ  C2   N1   SING  N  N  10  
VHQ  N1   C5   SING  N  N  11  
VHQ  C5   C10  SING  Y  N  12  
VHQ  C5   C6   DOUB  Y  N  13  
VHQ  C10  C9   DOUB  Y  N  14  
VHQ  C6   C7   SING  Y  N  15  
VHQ  C9   C8   SING  Y  N  16  
VHQ  C7   C8   DOUB  Y  N  17  
VHQ  C7   C14  SING  N  N  18  
VHQ  C8   N2   SING  N  N  19  
VHQ  C14  C13  DOUB  N  N  20  
VHQ  N2   C11  SING  N  N  21  
VHQ  N2   C12  SING  N  N  22  
VHQ  C13  C12  SING  N  N  23  
VHQ  C12  O    DOUB  N  N  24  
VHQ  C11  H1   SING  N  N  25  
VHQ  C11  H2   SING  N  N  26  
VHQ  C11  H3   SING  N  N  27  
VHQ  C6   H4   SING  N  N  28  
VHQ  C4   H5   SING  N  N  29  
VHQ  C3   H6   SING  N  N  30  
VHQ  C9   H7   SING  N  N  31  
VHQ  C10  H8   SING  N  N  32  
VHQ  C14  H9   SING  N  N  33  
VHQ  N1   H10  SING  N  N  34  
VHQ  C13  H11  SING  N  N  35  
#   #
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
VHQ  InChI             InChI                 1.03   "InChI=1S/C16H11ClN4O/c1-21-14-4-3-11(8-10(14)2-5-15(21)22)20-13-6-7-19-16(17)12(13)9-18/h2-8H,1H3,(H,19,20)"  
VHQ  InChIKey          InChI                 1.03   LTKFHNPECDMZIC-UHFFFAOYSA-N  
VHQ  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12"  
VHQ  SMILES            CACTVS                3.385  "CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12"  
VHQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1c2ccc(cc2C=CC1=O)Nc3ccnc(c3C#N)Cl"  
VHQ  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1c2ccc(cc2C=CC1=O)Nc3ccnc(c3C#N)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          VHQ
_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-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-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
VHQ  "Create component"  2021-05-18  PDBE  
VHQ  "Initial release"   2021-12-08  RCSB  
##
