data_V6T
#

_chem_comp.id                                   V6T
_chem_comp.name                                 DMHBI+
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H26 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-2-methyl-3-[4-(trimethyl-$l^{4}-azanyl)phenyl]-2~{H}-imidazol-4-one"
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2021-04-20
_chem_comp.pdbx_modified_date                   2021-06-11
_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                       396.460
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    V6T
_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       7OAW
_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
V6T  C10  C1   C  0  1  N  N  N   8.979   -2.913   -7.258   1.104   2.415   0.376  C10  V6T   1  
V6T  C01  C2   C  0  1  N  N  N  11.675  -11.940   -6.708  -3.330   3.336  -0.374  C01  V6T   2  
V6T  C03  C3   C  0  1  Y  N  N  10.267  -10.258   -5.854  -4.513   1.283  -0.166  C03  V6T   3  
V6T  C04  C4   C  0  1  Y  N  N  11.005   -9.281   -6.503  -3.288   0.649  -0.125  C04  V6T   4  
V6T  C05  C5   C  0  1  Y  N  N  10.865   -7.948   -6.147  -3.227  -0.746   0.008  C05  V6T   5  
V6T  C06  C6   C  0  1  N  N  N  11.714   -6.897   -6.884  -1.929  -1.423   0.053  C06  V6T   6  
V6T  C07  C7   C  0  1  N  N  N  11.266   -5.714   -7.276  -0.767  -0.684   0.099  C07  V6T   7  
V6T  C09  C8   C  0  1  N  N  N  10.101   -3.924   -7.486   0.597   1.002   0.240  C09  V6T   8  
V6T  C12  C9   C  0  1  Y  N  N  11.388   -2.792   -9.160   2.802  -0.088   0.053  C12  V6T   9  
V6T  C13  C10  C  0  1  Y  N  N  11.332   -3.007  -10.529   3.527   0.449   1.108  C13  V6T  10  
V6T  C14  C11  C  0  1  Y  N  N  11.589   -1.979  -11.425   4.907   0.451   1.065  C14  V6T  11  
V6T  C15  C12  C  0  1  Y  N  N  11.909   -0.714  -10.956   5.567  -0.081  -0.028  C15  V6T  12  
V6T  C17  C13  C  0  1  N  N  N  13.592    0.373  -12.256   7.489  -0.842   1.071  C17  V6T  13  
V6T  C18  C14  C  0  1  N  N  N  11.385    0.201  -13.101   7.419  -0.693  -1.322  C18  V6T  14  
V6T  C19  C15  C  0  1  N  N  N  11.836    1.653  -11.308   7.453   1.306   0.004  C19  V6T  15  
V6T  C20  C16  C  0  1  Y  N  N  11.970   -0.496   -9.585   4.848  -0.616  -1.081  C20  V6T  16  
V6T  C21  C17  C  0  1  Y  N  N  11.715   -1.528   -8.689   3.467  -0.621  -1.043  C21  V6T  17  
V6T  C22  C18  C  0  1  N  N  N  11.861   -4.904   -8.219   0.613  -1.190  -0.001  C22  V6T  18  
V6T  C24  C19  C  0  1  Y  N  N   9.977   -7.596   -5.134  -4.412  -1.489   0.097  C24  V6T  19  
V6T  C25  C20  C  0  1  Y  N  N   9.235   -8.576   -4.488  -5.633  -0.846   0.054  C25  V6T  20  
V6T  C27  C21  C  0  1  N  N  N   8.192   -6.888   -3.205  -6.653  -2.983   0.275  C27  V6T  21  
V6T  C28  C22  C  0  1  Y  N  N   9.380   -9.902   -4.851  -5.689   0.540  -0.077  C28  V6T  22  
V6T  N08  N1   N  0  1  N  N  N  10.192   -5.087   -6.845  -0.657   0.672   0.241  N08  V6T  23  
V6T  N11  N2   N  0  1  N  N  N  11.133   -3.806   -8.331   1.401  -0.096   0.096  N11  V6T  24  
V6T  N16  N3   N  1  1  N  N  N  12.183    0.374  -11.900   6.965  -0.078  -0.068  N16  V6T  25  
V6T  O02  O1   O  0  1  N  N  N  10.409  -11.601   -6.221  -4.574   2.637  -0.288  O02  V6T  26  
V6T  O23  O2   O  0  1  N  N  N  12.854   -5.151   -8.820   0.968  -2.346  -0.140  O23  V6T  27  
V6T  O26  O3   O  0  1  N  N  N   8.330   -8.254   -3.466  -6.783  -1.567   0.141  O26  V6T  28  
V6T  O29  O4   O  0  1  N  N  N   8.624  -10.874   -4.186  -6.892   1.169  -0.117  O29  V6T  29  
V6T  H1   H1   H  0  1  N  N  N   8.284   -3.301   -6.498   0.260   3.105   0.382  H1   V6T  30  
V6T  H2   H2   H  0  1  N  N  N   9.408   -1.961   -6.911   1.660   2.513   1.308  H2   V6T  31  
V6T  H3   H3   H  0  1  N  N  N   8.437   -2.748   -8.201   1.758   2.649  -0.464  H3   V6T  32  
V6T  H4   H4   H  0  1  N  N  N  11.694  -13.008   -6.970  -2.777   2.988  -1.247  H4   V6T  33  
V6T  H5   H5   H  0  1  N  N  N  11.896  -11.339   -7.603  -3.521   4.405  -0.468  H5   V6T  34  
V6T  H6   H6   H  0  1  N  N  N  12.431  -11.739   -5.935  -2.745   3.149   0.526  H6   V6T  35  
V6T  H7   H7   H  0  1  N  N  N  11.692   -9.559   -7.289  -2.377   1.226  -0.194  H7   V6T  36  
V6T  H8   H8   H  0  1  N  N  N  12.745   -7.141   -7.096  -1.883  -2.502   0.050  H8   V6T  37  
V6T  H11  H11  H  0  1  N  N  N  11.085   -3.989  -10.903   3.012   0.865   1.961  H11  V6T  38  
V6T  H12  H12  H  0  1  N  N  N  11.540   -2.164  -12.488   5.472   0.868   1.885  H12  V6T  39  
V6T  H13  H13  H  0  1  N  N  N  14.200    0.504  -11.349   8.579  -0.840   1.039  H13  V6T  40  
V6T  H14  H14  H  0  1  N  N  N  13.849   -0.584  -12.734   7.152  -0.386   2.001  H14  V6T  41  
V6T  H15  H15  H  0  1  N  N  N  13.794    1.198  -12.955   7.127  -1.869   1.018  H15  V6T  42  
V6T  H16  H16  H  0  1  N  N  N  10.317    0.201  -12.836   7.057  -1.720  -1.375  H16  V6T  43  
V6T  H17  H17  H  0  1  N  N  N  11.589    1.026  -13.799   7.030  -0.126  -2.168  H17  V6T  44  
V6T  H18  H18  H  0  1  N  N  N  11.644   -0.756  -13.578   8.509  -0.691  -1.354  H18  V6T  45  
V6T  H19  H19  H  0  1  N  N  N  12.429    1.808  -10.394   8.543   1.308  -0.028  H19  V6T  46  
V6T  H20  H20  H  0  1  N  N  N  12.051    2.459  -12.025   7.064   1.873  -0.842  H20  V6T  47  
V6T  H21  H21  H  0  1  N  N  N  10.765    1.662  -11.056   7.116   1.762   0.934  H21  V6T  48  
V6T  H22  H22  H  0  1  N  N  N  12.218    0.486   -9.211   5.366  -1.030  -1.933  H22  V6T  49  
V6T  H23  H23  H  0  1  N  N  N  11.771   -1.346   -7.626   2.905  -1.043  -1.863  H23  V6T  50  
V6T  H24  H24  H  0  1  N  N  N   9.865   -6.560   -4.850  -4.370  -2.564   0.199  H24  V6T  51  
V6T  H25  H25  H  0  1  N  N  N   7.465   -6.741   -2.393  -7.643  -3.435   0.333  H25  V6T  52  
V6T  H26  H26  H  0  1  N  N  N   9.165   -6.472   -2.905  -6.122  -3.382  -0.590  H26  V6T  53  
V6T  H27  H27  H  0  1  N  N  N   7.838   -6.376   -4.112  -6.094  -3.213   1.182  H27  V6T  54  
V6T  H28  H28  H  0  1  N  N  N   8.073  -10.456   -3.534  -7.255   1.267  -1.009  H28  V6T  55  
#   #
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
V6T  C18  N16  SING  N  N   1  
V6T  C17  N16  SING  N  N   2  
V6T  N16  C19  SING  N  N   3  
V6T  N16  C15  SING  N  N   4  
V6T  C14  C15  DOUB  Y  N   5  
V6T  C14  C13  SING  Y  N   6  
V6T  C15  C20  SING  Y  N   7  
V6T  C13  C12  DOUB  Y  N   8  
V6T  C20  C21  DOUB  Y  N   9  
V6T  C12  C21  SING  Y  N  10  
V6T  C12  N11  SING  N  N  11  
V6T  O23  C22  DOUB  N  N  12  
V6T  N11  C22  SING  N  N  13  
V6T  N11  C09  SING  N  N  14  
V6T  C22  C07  SING  N  N  15  
V6T  C09  C10  SING  N  N  16  
V6T  C09  N08  DOUB  N  N  17  
V6T  C07  C06  DOUB  N  Z  18  
V6T  C07  N08  SING  N  N  19  
V6T  C06  C05  SING  N  N  20  
V6T  C01  O02  SING  N  N  21  
V6T  C04  C05  DOUB  Y  N  22  
V6T  C04  C03  SING  Y  N  23  
V6T  O02  C03  SING  N  N  24  
V6T  C05  C24  SING  Y  N  25  
V6T  C03  C28  DOUB  Y  N  26  
V6T  C24  C25  DOUB  Y  N  27  
V6T  C28  C25  SING  Y  N  28  
V6T  C28  O29  SING  N  N  29  
V6T  C25  O26  SING  N  N  30  
V6T  O26  C27  SING  N  N  31  
V6T  C10  H1   SING  N  N  32  
V6T  C10  H2   SING  N  N  33  
V6T  C10  H3   SING  N  N  34  
V6T  C01  H4   SING  N  N  35  
V6T  C01  H5   SING  N  N  36  
V6T  C01  H6   SING  N  N  37  
V6T  C04  H7   SING  N  N  38  
V6T  C06  H8   SING  N  N  39  
V6T  C13  H11  SING  N  N  40  
V6T  C14  H12  SING  N  N  41  
V6T  C17  H13  SING  N  N  42  
V6T  C17  H14  SING  N  N  43  
V6T  C17  H15  SING  N  N  44  
V6T  C18  H16  SING  N  N  45  
V6T  C18  H17  SING  N  N  46  
V6T  C18  H18  SING  N  N  47  
V6T  C19  H19  SING  N  N  48  
V6T  C19  H20  SING  N  N  49  
V6T  C19  H21  SING  N  N  50  
V6T  C20  H22  SING  N  N  51  
V6T  C21  H23  SING  N  N  52  
V6T  C24  H24  SING  N  N  53  
V6T  C27  H25  SING  N  N  54  
V6T  C27  H26  SING  N  N  55  
V6T  C27  H27  SING  N  N  56  
V6T  O29  H28  SING  N  N  57  
#   #
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
V6T  InChI             InChI                 1.03   "InChI=1S/C22H25N3O4/c1-14-23-18(11-15-12-19(28-5)21(26)20(13-15)29-6)22(27)24(14)16-7-9-17(10-8-16)25(2,3)4/h7-13H,1-6H3/p+1"  
V6T  InChIKey          InChI                 1.03   SMSBZPALSUJZFM-UHFFFAOYSA-O  
V6T  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(cc(OC)c1O)/C=C/2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C"  
V6T  SMILES            CACTVS                3.385  "COc1cc(cc(OC)c1O)C=C2N=C(C)N(C2=O)c3ccc(cc3)[N+](C)(C)C"  
V6T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1=N/C(=C\c2cc(c(c(c2)OC)O)OC)/C(=O)N1c3ccc(cc3)[N+](C)(C)C"  
V6T  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1=NC(=Cc2cc(c(c(c2)OC)O)OC)C(=O)N1c3ccc(cc3)[N+](C)(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          V6T
_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       "[4-[(4~{Z})-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-methyl-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     V6T
_pdbx_chem_comp_synonyms.name        "5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-2-methyl-3-[4-(trimethyl-$l^{4}-azanyl)phenyl]-2~{H}-imidazol-4-one"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
V6T  "Create component"  2021-04-20  PDBE  
V6T  "Initial release"   2021-06-16  RCSB  
##
