data_VHK
#

_chem_comp.id                                   VHK
_chem_comp.name                                 "2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H14 Cl N5 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                       339.779
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VHK
_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       7OKH
_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
VHK  C2   C1   C   0  1  Y  N  N  23.959   -8.978  17.862   2.136   2.813   0.297  C2   VHK   1  
VHK  N3   N1   N   0  1  Y  N  N  25.591   -9.067  11.621  -3.509  -1.520   1.234  N3   VHK   2  
VHK  C7   C2   C   0  1  N  N  N  22.345  -12.527  19.387   4.393  -0.702  -0.036  C7   VHK   3  
VHK  C8   C3   C   0  1  N  N  N  21.857  -11.255  19.860   4.980   0.535   0.264  C8   VHK   4  
VHK  C10  C4   C   0  1  N  N  N  23.916  -16.215  17.564   2.371  -4.405  -0.969  C10  VHK   5  
VHK  C9   C5   C   0  1  N  N  N  23.254  -15.102  18.277   3.267  -3.211  -0.636  C9   VHK   6  
VHK  C4   C6   C   0  1  Y  N  N  23.898  -11.389  17.874   2.236   0.434  -0.117  C4   VHK   7  
VHK  C14  C7   C   0  1  Y  N  N  26.723   -9.641  11.960  -4.105  -0.656   0.437  C14  VHK   8  
VHK  C5   C8   C   0  1  Y  N  N  24.890  -11.410  16.910   0.853   0.409  -0.305  C5   VHK   9  
VHK  C6   C9   C   0  1  N  N  N  23.293  -12.614  18.412   3.040  -0.792  -0.231  C6   VHK  10  
VHK  N1   N2   N   0  1  N  N  N  23.754  -13.798  17.856   2.448  -2.001  -0.527  N1   VHK  11  
VHK  C12  C10  C   0  1  Y  N  N  24.885   -9.341  13.879  -1.441  -0.417   1.021  C12  VHK  12  
VHK  CL   CL1  CL  0  0  N  N  N  27.889   -9.804  10.734  -5.796  -0.834   0.086  CL   VHK  13  
VHK  C13  C11  C   0  1  Y  N  N  24.684   -8.925  12.584  -2.224  -1.429   1.533  C13  VHK  14  
VHK  C15  C12  C   0  1  Y  N  N  27.034  -10.106  13.231  -3.388   0.403  -0.127  C15  VHK  15  
VHK  C16  C13  C   0  1  N  N  N  28.274  -10.754  13.539  -4.035   1.342  -0.992  C16  VHK  16  
VHK  N4   N3   N   0  1  N  N  N  29.266  -11.264  13.740  -4.548   2.088  -1.679  N4   VHK  17  
VHK  C11  C14  C   0  1  Y  N  N  26.102   -9.942  14.186  -2.017   0.527   0.172  C11  VHK  18  
VHK  N2   N4   N   0  1  N  N  N  26.369  -10.373  15.438  -1.262   1.560  -0.362  N2   VHK  19  
VHK  C    C15  C   0  1  Y  N  N  25.409  -10.227  16.419   0.125   1.579  -0.181  C    VHK  20  
VHK  O    O1   O   0  1  N  N  N  20.966  -11.134  20.702   6.187   0.592   0.433  O    VHK  21  
VHK  N    N5   N   0  1  N  N  N  22.435  -10.146  19.316   4.252   1.659   0.370  N    VHK  22  
VHK  C3   C16  C   0  1  Y  N  N  23.428  -10.162  18.356   2.882   1.644   0.186  C3   VHK  23  
VHK  C1   C17  C   0  1  Y  N  N  24.945   -9.013  16.898   0.771   2.778   0.115  C1   VHK  24  
VHK  H1   H1   H   0  1  N  N  N  23.600   -8.029  18.233   2.626   3.747   0.530  H1   VHK  25  
VHK  H2   H2   H   0  1  N  N  N  21.948  -13.435  19.817   5.008  -1.586  -0.113  H2   VHK  26  
VHK  H3   H3   H   0  1  N  N  N  23.505  -17.173  17.916   2.980  -5.306  -1.050  H3   VHK  27  
VHK  H4   H4   H   0  1  N  N  N  23.738  -16.115  16.483   1.632  -4.537  -0.179  H4   VHK  28  
VHK  H5   H5   H   0  1  N  N  N  24.998  -16.185  17.762   1.862  -4.225  -1.916  H5   VHK  29  
VHK  H6   H6   H   0  1  N  N  N  22.173  -15.147  18.077   3.776  -3.392   0.311  H6   VHK  30  
VHK  H7   H7   H   0  1  N  N  N  23.433  -15.218  19.356   4.006  -3.079  -1.426  H7   VHK  31  
VHK  H8   H8   H   0  1  N  N  N  25.260  -12.355  16.540   0.352  -0.520  -0.538  H8   VHK  32  
VHK  H9   H9   H   0  1  N  N  N  24.741  -13.814  18.013   1.489  -2.051  -0.663  H9   VHK  33  
VHK  H10  H10  H   0  1  N  N  N  24.124   -9.206  14.633  -0.393  -0.356   1.276  H10  VHK  34  
VHK  H11  H11  H   0  1  N  N  N  23.742   -8.459  12.336  -1.780  -2.162   2.190  H11  VHK  35  
VHK  H12  H12  H   0  1  N  N  N  27.251  -10.793  15.652  -1.695   2.270  -0.862  H12  VHK  36  
VHK  H13  H13  H   0  1  N  N  N  22.116   -9.254  19.636   4.696   2.496   0.578  H13  VHK  37  
VHK  H14  H14  H   0  1  N  N  N  25.357   -8.091  16.515   0.196   3.688   0.202  H14  VHK  38  
#   #
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
VHK  CL   C14  SING  N  N   1  
VHK  N3   C14  DOUB  Y  N   2  
VHK  N3   C13  SING  Y  N   3  
VHK  C14  C15  SING  Y  N   4  
VHK  C13  C12  DOUB  Y  N   5  
VHK  C15  C16  SING  N  N   6  
VHK  C15  C11  DOUB  Y  N   7  
VHK  C16  N4   TRIP  N  N   8  
VHK  C12  C11  SING  Y  N   9  
VHK  C11  N2   SING  N  N  10  
VHK  N2   C    SING  N  N  11  
VHK  C    C1   SING  Y  N  12  
VHK  C    C5   DOUB  Y  N  13  
VHK  C1   C2   DOUB  Y  N  14  
VHK  C5   C4   SING  Y  N  15  
VHK  C10  C9   SING  N  N  16  
VHK  N1   C9   SING  N  N  17  
VHK  N1   C6   SING  N  N  18  
VHK  C2   C3   SING  Y  N  19  
VHK  C4   C3   DOUB  Y  N  20  
VHK  C4   C6   SING  N  N  21  
VHK  C3   N    SING  N  N  22  
VHK  C6   C7   DOUB  N  N  23  
VHK  N    C8   SING  N  N  24  
VHK  C7   C8   SING  N  N  25  
VHK  C8   O    DOUB  N  N  26  
VHK  C2   H1   SING  N  N  27  
VHK  C7   H2   SING  N  N  28  
VHK  C10  H3   SING  N  N  29  
VHK  C10  H4   SING  N  N  30  
VHK  C10  H5   SING  N  N  31  
VHK  C9   H6   SING  N  N  32  
VHK  C9   H7   SING  N  N  33  
VHK  C5   H8   SING  N  N  34  
VHK  N1   H9   SING  N  N  35  
VHK  C12  H10  SING  N  N  36  
VHK  C13  H11  SING  N  N  37  
VHK  N2   H12  SING  N  N  38  
VHK  N    H13  SING  N  N  39  
VHK  C1   H14  SING  N  N  40  
#   #
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
VHK  InChI             InChI                 1.03   "InChI=1S/C17H14ClN5O/c1-2-20-15-8-16(24)23-13-4-3-10(7-11(13)15)22-14-5-6-21-17(18)12(14)9-19/h3-8H,2H2,1H3,(H,21,22)(H2,20,23,24)"  
VHK  InChIKey          InChI                 1.03   HQTXWNXINXRBIU-UHFFFAOYSA-N  
VHK  SMILES_CANONICAL  CACTVS                3.385  "CCNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12"  
VHK  SMILES            CACTVS                3.385  "CCNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12"  
VHK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl"  
VHK  SMILES            "OpenEye OEToolkits"  2.0.7  "CCNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          VHK
_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-[[4-(ethylamino)-2-oxidanylidene-1~{H}-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
VHK  "Create component"  2021-05-18  PDBE  
VHK  "Initial release"   2021-12-08  RCSB  
##
