data_UYT
#

_chem_comp.id                                   UYT
_chem_comp.name                                 "[azanyl-[(2E)-2-(1-phenylethylidene)hydrazinyl]methylidene]azanium"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H13 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Diaminomethylidene-[(Z)-1-phenylethylideneamino]azanium; 7377553"
_chem_comp.pdbx_formal_charge                   1
_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                       177.226
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UYT
_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       7O20
_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
UYT  CAA  C1   C  0  1  N  N  N  48.319  -32.198  -3.165  -0.135   2.268   0.002  CAA  UYT   1  
UYT  CAB  C2   C  0  1  N  N  N  49.467  -33.185  -3.206   0.074   0.775   0.001  CAB  UYT   2  
UYT  CAE  C3   C  0  1  N  N  N  50.403  -33.574   0.175  -3.328  -0.340  -0.000  CAE  UYT   3  
UYT  CAH  C4   C  0  1  Y  N  N  49.937  -33.668  -4.434   1.441   0.222   0.001  CAH  UYT   4  
UYT  CAI  C5   C  0  1  Y  N  N  50.718  -34.816  -4.492   1.638  -1.161  -0.000  CAI  UYT   5  
UYT  CAJ  C6   C  0  1  Y  N  N  51.199  -35.256  -5.721   2.920  -1.671  -0.000  CAJ  UYT   6  
UYT  CAK  C7   C  0  1  Y  N  N  50.929  -34.535  -6.893   4.008  -0.817   0.001  CAK  UYT   7  
UYT  CAL  C8   C  0  1  Y  N  N  50.178  -33.362  -6.831   3.820   0.554   0.001  CAL  UYT   8  
UYT  CAM  C9   C  0  1  Y  N  N  49.684  -32.933  -5.592   2.545   1.079  -0.005  CAM  UYT   9  
UYT  NAC  N1   N  0  1  N  N  N  50.101  -33.561  -2.092  -0.949  -0.023   0.000  NAC  UYT  10  
UYT  NAD  N2   N  0  1  N  N  N  49.717  -33.084  -0.876  -2.248   0.503   0.000  NAD  UYT  11  
UYT  NAF  N3   N  1  1  N  N  N  51.369  -34.486   0.007  -4.563   0.160   0.000  NAF  UYT  12  
UYT  NAG  N4   N  0  1  N  N  N  50.146  -33.112   1.395  -3.143  -1.660  -0.001  NAG  UYT  13  
UYT  HAB  H1   H  0  1  N  N  N  48.095  -31.938  -2.120  -0.186   2.627   1.029  HAB  UYT  14  
UYT  HAC  H2   H  0  1  N  N  N  48.598  -31.288  -3.717   0.696   2.751  -0.512  HAC  UYT  15  
UYT  HAA  H3   H  0  1  N  N  N  47.430  -32.650  -3.629  -1.067   2.505  -0.512  HAA  UYT  16  
UYT  HAI  H4   H  0  1  N  N  N  50.950  -35.362  -3.590   0.790  -1.828  -0.000  HAI  UYT  17  
UYT  HAJ  H5   H  0  1  N  N  N  51.786  -36.161  -5.773   3.074  -2.740  -0.001  HAJ  UYT  18  
UYT  HAK  H6   H  0  1  N  N  N  51.302  -34.888  -7.843   5.010  -1.222   0.006  HAK  UYT  19  
UYT  HAL  H7   H  0  1  N  N  N  49.980  -32.791  -7.726   4.674   1.215   0.003  HAL  UYT  20  
UYT  HAM  H8   H  0  1  N  N  N  49.102  -32.025  -5.533   2.399   2.149  -0.004  HAM  UYT  21  
UYT  HAD  H9   H  0  1  N  N  N  48.979  -32.418  -0.770  -2.382   1.464   0.001  HAD  UYT  22  
UYT  HAF  H10  H  0  1  N  N  N  51.890  -34.814   0.795  -5.327  -0.437  -0.000  HAF  UYT  23  
UYT  HAG  H11  H  0  1  N  N  N  50.672  -33.446   2.177  -2.244  -2.023  -0.001  HAG  UYT  24  
UYT  HAO  H12  H  0  1  N  N  N  49.427  -32.431   1.530  -3.908  -2.257  -0.001  HAO  UYT  25  
UYT  HAN  H13  H  0  1  N  N  N  51.570  -34.839  -0.907  -4.697   1.120   0.001  HAN  UYT  26  
#   #
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
UYT  CAK  CAL  DOUB  Y  N   1  
UYT  CAK  CAJ  SING  Y  N   2  
UYT  CAL  CAM  SING  Y  N   3  
UYT  CAJ  CAI  DOUB  Y  N   4  
UYT  CAM  CAH  DOUB  Y  N   5  
UYT  CAI  CAH  SING  Y  N   6  
UYT  CAH  CAB  SING  N  N   7  
UYT  CAB  CAA  SING  N  N   8  
UYT  CAB  NAC  DOUB  N  E   9  
UYT  NAC  NAD  SING  N  N  10  
UYT  NAD  CAE  SING  N  N  11  
UYT  NAF  CAE  DOUB  N  N  12  
UYT  CAE  NAG  SING  N  N  13  
UYT  CAA  HAB  SING  N  N  14  
UYT  CAA  HAC  SING  N  N  15  
UYT  CAA  HAA  SING  N  N  16  
UYT  CAI  HAI  SING  N  N  17  
UYT  CAJ  HAJ  SING  N  N  18  
UYT  CAK  HAK  SING  N  N  19  
UYT  CAL  HAL  SING  N  N  20  
UYT  CAM  HAM  SING  N  N  21  
UYT  NAD  HAD  SING  N  N  22  
UYT  NAF  HAF  SING  N  N  23  
UYT  NAG  HAG  SING  N  N  24  
UYT  NAG  HAO  SING  N  N  25  
UYT  NAF  HAN  SING  N  N  26  
#   #
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
UYT  InChI             InChI                 1.03   "InChI=1S/C9H12N4/c1-7(12-13-9(10)11)8-5-3-2-4-6-8/h2-6H,1H3,(H4,10,11,13)/p+1/b12-7+"  
UYT  InChIKey          InChI                 1.03   MRKZNCISKCWGLP-KPKJPENVSA-O  
UYT  SMILES_CANONICAL  CACTVS                3.385  "C\C(=N/NC(N)=[NH2+])c1ccccc1"  
UYT  SMILES            CACTVS                3.385  "CC(=NNC(N)=[NH2+])c1ccccc1"  
UYT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C/C(=N\NC(=[NH2+])N)/c1ccccc1"  
UYT  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=NNC(=[NH2+])N)c1ccccc1"  
#
_pdbx_chem_comp_identifier.comp_id          UYT
_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       "[azanyl-[(2~{E})-2-(1-phenylethylidene)hydrazinyl]methylidene]azanium"
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  UYT  "Diaminomethylidene-[(Z)-1-phenylethylideneamino]azanium"  PUBCHEM  ?  
2  UYT  7377553                                                    PUBCHEM  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UYT  "Create component"  2021-03-30  PDBE  
UYT  "Modify charge"     2021-04-09  PDBE  
UYT  "Initial release"   2021-09-01  RCSB  
##
