data_VK8
#

_chem_comp.id                                   VK8
_chem_comp.name                                 "6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H20 N4 O3"
_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                   2022-05-27
_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                       424.451
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VK8
_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       7OME
_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
VK8  C10  C1   C  0  1  Y  N  N  -16.241    1.909  -22.115   6.090   1.306   1.021  C10  VK8   1  
VK8  N12  N1   N  0  1  N  N  N  -15.849   -2.416  -20.413   1.761  -0.983  -1.213  N12  VK8   2  
VK8  C13  C2   C  0  1  N  N  N  -16.540   -3.539  -20.723   0.575  -0.536  -0.884  C13  VK8   3  
VK8  C15  C3   C  0  1  N  N  N  -14.759   -4.656  -22.157  -0.700  -2.690  -0.481  C15  VK8   4  
VK8  C17  C4   C  0  1  Y  N  N  -13.826   -6.556  -20.771  -2.396  -3.296   1.257  C17  VK8   5  
VK8  C20  C5   C  0  1  Y  N  N  -13.464   -8.107  -23.045  -4.325  -3.726  -0.677  C20  VK8   6  
VK8  C21  C6   C  0  1  Y  N  N  -13.992   -6.828  -23.152  -3.050  -3.341  -1.046  C21  VK8   7  
VK8  C24  C7   C  0  1  Y  N  N  -19.027   -6.732  -21.348  -2.896   1.631   0.062  C24  VK8   8  
VK8  C26  C8   C  0  1  Y  N  N  -20.961   -8.076  -20.864  -5.205   1.661   0.718  C26  VK8   9  
VK8  C02  C9   C  0  1  N  N  N  -17.808   -2.321  -19.460   1.843   1.236  -1.278  C02  VK8  10  
VK8  C04  C10  C  0  1  N  N  N  -16.306   -0.372  -19.067   3.992   0.081  -1.868  C04  VK8  11  
VK8  C05  C11  C  0  1  Y  N  N  -15.796    0.519  -20.202   4.864   0.091  -0.639  C05  VK8  12  
VK8  C06  C12  C  0  1  Y  N  N  -14.431    0.756  -20.343   5.235  -1.101  -0.046  C06  VK8  13  
VK8  C07  C13  C  0  1  Y  N  N  -13.975    1.574  -21.365   6.024  -1.094   1.088  C07  VK8  14  
VK8  C08  C14  C  0  1  Y  N  N  -14.879    2.148  -22.246   6.459   0.111   1.621  C08  VK8  15  
VK8  C11  C15  C  0  1  Y  N  N  -16.702    1.084  -21.092   5.292   1.293  -0.106  C11  VK8  16  
VK8  C14  C16  C  0  1  N  N  N  -16.150   -4.647  -21.518  -0.636  -1.185  -0.528  C14  VK8  17  
VK8  C16  C17  C  0  1  Y  N  N  -14.175   -6.061  -22.020  -2.087  -3.121  -0.079  C16  VK8  18  
VK8  C18  C18  C  0  1  Y  N  N  -13.305   -7.839  -20.663  -3.669  -3.692   1.626  C18  VK8  19  
VK8  C19  C19  C  0  1  Y  N  N  -13.123   -8.609  -21.798  -4.633  -3.907   0.659  C19  VK8  20  
VK8  C23  C20  C  0  1  N  N  N  -18.211   -5.624  -21.130  -1.667   0.871  -0.274  C23  VK8  21  
VK8  C25  C21  C  0  1  Y  N  N  -20.195   -6.942  -20.624  -4.064   0.952   0.406  C25  VK8  22  
VK8  C27  C22  C  0  1  Y  N  N  -20.562   -9.004  -21.815  -5.191   3.049   0.690  C27  VK8  23  
VK8  C29  C23  C  0  1  Y  N  N  -19.395   -8.796  -22.538  -4.028   3.728   0.353  C29  VK8  24  
VK8  C30  C24  C  0  1  Y  N  N  -18.632   -7.666  -22.296  -2.884   3.025   0.040  C30  VK8  25  
VK8  C31  C25  C  0  1  N  N  N  -18.597   -4.537  -20.333  -0.539   1.546  -0.606  C31  VK8  26  
VK8  N03  N2   N  0  1  N  N  N  -16.663   -1.660  -19.617   2.583   0.124  -1.468  N03  VK8  27  
VK8  N22  N3   N  0  1  N  N  N  -16.995   -5.649  -21.690  -1.694  -0.475  -0.241  N22  VK8  28  
VK8  N32  N4   N  0  1  N  N  N  -17.721   -3.494  -20.159   0.605   0.850  -0.919  N32  VK8  29  
VK8  O01  O1   O  0  1  N  N  N  -18.733   -1.953  -18.810   2.227   2.385  -1.409  O01  VK8  30  
VK8  O09  O2   O  0  1  N  N  N  -14.412    2.966  -23.277   7.245   0.120   2.730  O09  VK8  31  
VK8  O28  O3   O  0  1  N  N  N  -21.358  -10.138  -22.036  -6.317   3.745   0.997  O28  VK8  32  
VK8  H1   H1   H  0  1  N  N  N  -16.940    2.361  -22.804   6.424   2.245   1.437  H1   VK8  33  
VK8  H3   H3   H  0  1  N  N  N  -14.109   -3.932  -21.643  -0.465  -3.095  -1.465  H3   VK8  34  
VK8  H4   H4   H  0  1  N  N  N  -14.837   -4.388  -23.221   0.021  -3.062   0.247  H4   VK8  35  
VK8  H5   H5   H  0  1  N  N  N  -13.959   -5.947  -19.889  -1.643  -3.128   2.012  H5   VK8  36  
VK8  H6   H6   H  0  1  N  N  N  -13.319   -8.709  -23.930  -5.078  -3.894  -1.432  H6   VK8  37  
VK8  H7   H7   H  0  1  N  N  N  -14.260   -6.433  -24.121  -2.809  -3.200  -2.089  H7   VK8  38  
VK8  H8   H8   H  0  1  N  N  N  -21.872   -8.236  -20.307  -6.111   1.137   0.984  H8   VK8  39  
VK8  H9   H9   H  0  1  N  N  N  -15.517   -0.498  -18.311   4.222   0.951  -2.484  H9   VK8  40  
VK8  H10  H10  H  0  1  N  N  N  -17.189    0.090  -18.602   4.180  -0.828  -2.439  H10  VK8  41  
VK8  H11  H11  H  0  1  N  N  N  -13.729    0.304  -19.658   4.900  -2.039  -0.464  H11  VK8  42  
VK8  H12  H12  H  0  1  N  N  N  -12.918    1.764  -21.475   6.314  -2.026   1.551  H12  VK8  43  
VK8  H13  H13  H  0  1  N  N  N  -17.759    0.884  -20.991   5.001   2.224  -0.571  H13  VK8  44  
VK8  H14  H14  H  0  1  N  N  N  -13.042   -8.235  -19.693  -3.909  -3.833   2.669  H14  VK8  45  
VK8  H15  H15  H  0  1  N  N  N  -12.714   -9.605  -21.713  -5.629  -4.208   0.947  H15  VK8  46  
VK8  H16  H16  H  0  1  N  N  N  -20.506   -6.226  -19.878  -4.076  -0.127   0.427  H16  VK8  47  
VK8  H17  H17  H  0  1  N  N  N  -19.084   -9.511  -23.285  -4.019   4.808   0.336  H17  VK8  48  
VK8  H18  H18  H  0  1  N  N  N  -17.719   -7.510  -22.851  -1.979   3.553  -0.222  H18  VK8  49  
VK8  H19  H19  H  0  1  N  N  N  -19.569   -4.520  -19.863  -0.538   2.626  -0.626  H19  VK8  50  
VK8  H20  H20  H  0  1  N  N  N  -13.465    3.028  -23.229   6.753   0.157   3.561  H20  VK8  51  
VK8  H21  H21  H  0  1  N  N  N  -22.111  -10.115  -21.457  -6.402   3.961   1.936  H21  VK8  52  
#   #
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
VK8  O09  C08  SING  N  N   1  
VK8  C21  C20  DOUB  Y  N   2  
VK8  C21  C16  SING  Y  N   3  
VK8  C20  C19  SING  Y  N   4  
VK8  C29  C30  DOUB  Y  N   5  
VK8  C29  C27  SING  Y  N   6  
VK8  C30  C24  SING  Y  N   7  
VK8  C08  C10  DOUB  Y  N   8  
VK8  C08  C07  SING  Y  N   9  
VK8  C15  C16  SING  N  N  10  
VK8  C15  C14  SING  N  N  11  
VK8  C10  C11  SING  Y  N  12  
VK8  O28  C27  SING  N  N  13  
VK8  C16  C17  DOUB  Y  N  14  
VK8  C27  C26  DOUB  Y  N  15  
VK8  C19  C18  DOUB  Y  N  16  
VK8  N22  C14  DOUB  N  N  17  
VK8  N22  C23  SING  N  N  18  
VK8  C14  C13  SING  N  N  19  
VK8  C07  C06  DOUB  Y  N  20  
VK8  C24  C23  SING  N  N  21  
VK8  C24  C25  DOUB  Y  N  22  
VK8  C23  C31  DOUB  N  N  23  
VK8  C11  C05  DOUB  Y  N  24  
VK8  C26  C25  SING  Y  N  25  
VK8  C17  C18  SING  Y  N  26  
VK8  C13  N12  DOUB  N  N  27  
VK8  C13  N32  SING  N  N  28  
VK8  N12  N03  SING  N  N  29  
VK8  C06  C05  SING  Y  N  30  
VK8  C31  N32  SING  N  N  31  
VK8  C05  C04  SING  N  N  32  
VK8  N32  C02  SING  N  N  33  
VK8  N03  C02  SING  N  N  34  
VK8  N03  C04  SING  N  N  35  
VK8  C02  O01  DOUB  N  N  36  
VK8  C10  H1   SING  N  N  37  
VK8  C15  H3   SING  N  N  38  
VK8  C15  H4   SING  N  N  39  
VK8  C17  H5   SING  N  N  40  
VK8  C20  H6   SING  N  N  41  
VK8  C21  H7   SING  N  N  42  
VK8  C26  H8   SING  N  N  43  
VK8  C04  H9   SING  N  N  44  
VK8  C04  H10  SING  N  N  45  
VK8  C06  H11  SING  N  N  46  
VK8  C07  H12  SING  N  N  47  
VK8  C11  H13  SING  N  N  48  
VK8  C18  H14  SING  N  N  49  
VK8  C19  H15  SING  N  N  50  
VK8  C25  H16  SING  N  N  51  
VK8  C29  H17  SING  N  N  52  
VK8  C30  H18  SING  N  N  53  
VK8  C31  H19  SING  N  N  54  
VK8  O09  H20  SING  N  N  55  
VK8  O28  H21  SING  N  N  56  
#   #
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
VK8  InChI             InChI                 1.03   "InChI=1S/C25H20N4O3/c30-20-10-6-18(7-11-20)15-29-25(32)28-16-23(19-8-12-21(31)13-9-19)26-22(24(28)27-29)14-17-4-2-1-3-5-17/h1-13,16,30-31H,14-15H2"  
VK8  InChIKey          InChI                 1.03   FAFQJYQLYIUGAT-UHFFFAOYSA-N  
VK8  SMILES_CANONICAL  CACTVS                3.385  "Oc1ccc(CN2N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C2=O)cc1"  
VK8  SMILES            CACTVS                3.385  "Oc1ccc(CN2N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C2=O)cc1"  
VK8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CC2=NC(=CN3C2=NN(C3=O)Cc4ccc(cc4)O)c5ccc(cc5)O"  
VK8  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)CC2=NC(=CN3C2=NN(C3=O)Cc4ccc(cc4)O)c5ccc(cc5)O"  
#
_pdbx_chem_comp_identifier.comp_id          VK8
_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-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VK8  "Create component"  2021-05-21  PDBE  
VK8  "Initial release"   2022-06-01  RCSB  
##
