data_UYQ
#

_chem_comp.id                                   UYQ
_chem_comp.name                                 "[[(2E)-2-[[4-[(E)-[[azaniumylidene(azanyl)methyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]-azanyl-methylidene]azanium"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H16 N8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   2
_chem_comp.pdbx_initial_date                    2021-03-30
_chem_comp.pdbx_modified_date                   2021-08-27
_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                       248.288
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UYQ
_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       7O1W
_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
UYQ  N1   N1   N  0  1  N  N  N  45.136  -33.497  -12.993   6.923  -1.087   0.003  N1   UYQ   1  
UYQ  C7   C1   C  0  1  N  N  N  45.457  -38.726   -3.547  -5.591  -1.087   0.002  C7   UYQ   2  
UYQ  C8   C2   C  0  1  Y  N  N  48.727  -37.810   -8.388  -0.683   2.436  -0.001  C8   UYQ   3  
UYQ  N2   N2   N  0  1  N  N  N  47.202  -34.495  -13.163   4.905   0.100   0.002  N2   UYQ   4  
UYQ  C9   C3   C  0  1  Y  N  N  48.804  -37.262   -9.657   0.683   2.436   0.001  C9   UYQ   5  
UYQ  C1   C4   C  0  1  N  N  N  47.896  -35.821  -11.476   2.855   1.224   0.002  C1   UYQ   6  
UYQ  C5   C5   C  0  1  Y  N  N  47.643  -37.544   -7.558  -1.382   1.224  -0.002  C5   UYQ   7  
UYQ  C6   C6   C  0  1  N  N  N  47.518  -38.205   -6.273  -2.855   1.224   0.001  C6   UYQ   8  
UYQ  N3   N3   N  0  1  N  N  N  46.977  -35.054  -11.921   3.504   0.100   0.001  N3   UYQ   9  
UYQ  C4   C7   C  0  1  Y  N  N  46.642  -36.706   -8.040  -0.683   0.013  -0.008  C4   UYQ  10  
UYQ  C3   C8   C  0  1  Y  N  N  46.718  -36.160   -9.308   0.683   0.013  -0.013  C3   UYQ  11  
UYQ  C2   C9   C  0  1  Y  N  N  47.805  -36.422  -10.139   1.382   1.224   0.000  C2   UYQ  12  
UYQ  N4   N4   N  0  1  N  N  N  46.451  -38.117   -5.577  -3.504   0.100  -0.000  N4   UYQ  13  
UYQ  N    N5   N  1  1  N  N  N  46.417  -33.164  -14.871   4.924  -2.240   0.001  N    UYQ  14  
UYQ  C    C10  C  0  1  N  N  N  46.236  -33.715  -13.682   5.591  -1.087   0.002  C    UYQ  15  
UYQ  N5   N6   N  0  1  N  N  N  46.543  -38.723   -4.343  -4.905   0.100   0.004  N5   UYQ  16  
UYQ  N6   N7   N  1  1  N  N  N  44.303  -38.260   -3.990  -6.923  -1.087   0.005  N6   UYQ  17  
UYQ  N7   N8   N  0  1  N  N  N  45.610  -39.108   -2.295  -4.924  -2.240  -0.003  N7   UYQ  18  
UYQ  H4   H1   H  0  1  N  N  N  45.022  -33.910  -12.089   7.408  -1.927   0.003  H4   UYQ  19  
UYQ  H5   H2   H  0  1  N  N  N  44.414  -32.918  -13.373   7.408  -0.247   0.000  H5   UYQ  20  
UYQ  H14  H3   H  0  1  N  N  N  49.520  -38.454   -8.037  -1.223   3.371   0.003  H14  UYQ  21  
UYQ  H6   H4   H  0  1  N  N  N  48.053  -34.664  -13.660   5.391   0.940   0.004  H6   UYQ  22  
UYQ  H15  H5   H  0  1  N  N  N  49.654  -37.490  -10.283   1.223   3.371   0.002  H15  UYQ  23  
UYQ  H7   H6   H  0  1  N  N  N  48.756  -36.032  -12.094   3.395   2.160   0.003  H7   UYQ  24  
UYQ  H10  H7   H  0  1  N  N  N  48.347  -38.785   -5.896  -3.395   2.160   0.005  H10  UYQ  25  
UYQ  H9   H9   H  0  1  N  N  N  45.792  -36.478   -7.414  -1.223  -0.922  -0.010  H9   UYQ  26  
UYQ  H8   H10  H  0  1  N  N  N  45.922  -35.520   -9.660   1.223  -0.922  -0.018  H8   UYQ  27  
UYQ  H1   H12  H  0  1  N  N  N  45.712  -32.571  -15.260   3.954  -2.240  -0.000  H1   UYQ  28  
UYQ  H11  H13  H  0  1  N  N  N  47.397  -39.151   -4.045  -5.391   0.940   0.007  H11  UYQ  29  
UYQ  H2   H14  H  0  1  N  N  N  43.521  -38.191   -3.371  -7.408  -1.927   0.004  H2   UYQ  30  
UYQ  H13  H15  H  0  1  N  N  N  44.843  -39.048   -1.657  -3.954  -2.240  -0.006  H13  UYQ  31  
UYQ  H12  H16  H  0  1  N  N  N  46.494  -39.457   -1.983  -5.409  -3.080  -0.004  H12  UYQ  32  
UYQ  H    H17  H  0  1  N  N  N  47.259  -33.340  -15.381   5.409  -3.080   0.000  H    UYQ  33  
UYQ  H3   H18  H  0  1  N  N  N  44.212  -37.976   -4.945  -7.408  -0.247   0.009  H3   UYQ  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
UYQ  N   C    DOUB  N  N   1  
UYQ  C   N2   SING  N  N   2  
UYQ  C   N1   SING  N  N   3  
UYQ  N2  N3   SING  N  N   4  
UYQ  N3  C1   DOUB  N  E   5  
UYQ  C1  C2   SING  N  N   6  
UYQ  C2  C9   DOUB  Y  N   7  
UYQ  C2  C3   SING  Y  N   8  
UYQ  C9  C8   SING  Y  N   9  
UYQ  C3  C4   DOUB  Y  N  10  
UYQ  C8  C5   DOUB  Y  N  11  
UYQ  C4  C5   SING  Y  N  12  
UYQ  C5  C6   SING  N  N  13  
UYQ  C6  N4   DOUB  N  E  14  
UYQ  N4  N5   SING  N  N  15  
UYQ  N5  C7   SING  N  N  16  
UYQ  N6  C7   DOUB  N  N  17  
UYQ  C7  N7   SING  N  N  18  
UYQ  N1  H4   SING  N  N  19  
UYQ  N1  H5   SING  N  N  20  
UYQ  C8  H14  SING  N  N  21  
UYQ  N2  H6   SING  N  N  22  
UYQ  C9  H15  SING  N  N  23  
UYQ  C1  H7   SING  N  N  24  
UYQ  C6  H10  SING  N  N  25  
UYQ  C4  H9   SING  N  N  26  
UYQ  C3  H8   SING  N  N  27  
UYQ  N   H1   SING  N  N  28  
UYQ  N5  H11  SING  N  N  29  
UYQ  N6  H2   SING  N  N  30  
UYQ  N7  H13  SING  N  N  31  
UYQ  N7  H12  SING  N  N  32  
UYQ  N   H    SING  N  N  33  
UYQ  N6  H3   SING  N  N  34  
#   #
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
UYQ  InChI             InChI                 1.03   "InChI=1S/C10H14N8/c11-9(12)17-15-5-7-1-2-8(4-3-7)6-16-18-10(13)14/h1-6H,(H4,11,12,17)(H4,13,14,18)/p+2/b15-5+,16-6+"  
UYQ  InChIKey          InChI                 1.03   DJQYBCUFGZTQSR-IAGONARPSA-P  
UYQ  SMILES_CANONICAL  CACTVS                3.385  "NC(=[NH2+])N\N=C\c1ccc(cc1)\C=N\NC(N)=[NH2+]"  
UYQ  SMILES            CACTVS                3.385  "NC(=[NH2+])NN=Cc1ccc(cc1)C=NNC(N)=[NH2+]"  
UYQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(ccc(c1)/C=N/NC(=[NH2+])N)/C=N/NC(=[NH2+])N"  
UYQ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C=NNC(=[NH2+])N)C=NNC(=[NH2+])N"  
#
_pdbx_chem_comp_identifier.comp_id          UYQ
_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~{E})-2-[[4-[(~{E})-[[azaniumylidene(azanyl)methyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]-azanyl-methylidene]azanium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UYQ  "Create component"  2021-03-30  PDBE  
UYQ  "Modify formula"    2021-04-08  PDBE  
UYQ  "Initial release"   2021-09-01  RCSB  
##
