data_U1E
#

_chem_comp.id                                   U1E
_chem_comp.name                                 "~{N}1,~{N}1,~{N}8,~{N}8-tetramethylnaphthalene-1,8-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H18 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-18
_chem_comp.pdbx_modified_date                   2022-02-25
_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                       214.306
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U1E
_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       7BKY
_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
U1E  C10  C1   C  0  1  Y  N  N   -8.351   2.242   0.997   1.981   2.396  -0.002  C10  U1E   1  
U1E  C15  C2   C  0  1  N  N  N  -12.235   0.385  -0.032  -2.034   1.860  -1.234  C15  U1E   2  
U1E  C01  C3   C  0  1  N  N  N  -13.767   4.424  -0.910  -2.033  -1.945  -1.186  C01  U1E   3  
U1E  C03  C4   C  0  1  N  N  N  -13.983   2.519   0.695  -2.035  -1.860   1.234  C03  U1E   4  
U1E  C04  C5   C  0  1  Y  N  N  -12.125   4.204   0.960  -0.125  -1.228   0.002  C04  U1E   5  
U1E  C05  C6   C  0  1  Y  N  N  -12.276   5.395   1.656   0.590  -2.408   0.003  C05  U1E   6  
U1E  C06  C7   C  0  1  Y  N  N  -11.208   5.940   2.358   1.981  -2.397   0.003  C06  U1E   7  
U1E  C07  C8   C  0  1  Y  N  N   -9.982   5.292   2.364   2.674  -1.224   0.002  C07  U1E   8  
U1E  C08  C9   C  0  1  Y  N  N   -9.818   4.071   1.653   1.983  -0.000  -0.005  C08  U1E   9  
U1E  C09  C10  C  0  1  Y  N  N   -8.545   3.432   1.678   2.674   1.224  -0.000  C09  U1E  10  
U1E  C11  C11  C  0  1  Y  N  N   -9.402   1.675   0.285   0.590   2.408  -0.003  C11  U1E  11  
U1E  C12  C12  C  0  1  Y  N  N  -10.645   2.291   0.252  -0.125   1.228  -0.001  C12  U1E  12  
U1E  C14  C13  C  0  1  N  N  N  -12.173   2.207  -1.745  -2.033   1.946   1.186  C14  U1E  13  
U1E  C16  C14  C  0  1  Y  N  N  -10.858   3.526   0.957   0.567  -0.000   0.001  C16  U1E  14  
U1E  N02  N1   N  0  1  N  N  N  -13.283   3.704   0.250  -1.518  -1.250   0.001  N02  U1E  15  
U1E  N13  N2   N  0  1  N  N  N  -11.690   1.638  -0.506  -1.518   1.251  -0.001  N13  U1E  16  
U1E  H1   H1   H  0  1  N  N  N   -7.387   1.756   1.019   2.521   3.332   0.002  H1   U1E  17  
U1E  H2   H2   H  0  1  N  N  N  -11.752   0.110   0.917  -1.727   2.904  -1.280  H2   U1E  18  
U1E  H3   H3   H  0  1  N  N  N  -13.318   0.493   0.126  -1.638   1.326  -2.097  H3   U1E  19  
U1E  H4   H4   H  0  1  N  N  N  -12.050  -0.401  -0.779  -3.123   1.801  -1.239  H4   U1E  20  
U1E  H5   H5   H  0  1  N  N  N  -13.118   5.291  -1.101  -3.121  -1.887  -1.198  H5   U1E  21  
U1E  H6   H6   H  0  1  N  N  N  -13.757   3.758  -1.785  -1.634  -1.474  -2.085  H6   U1E  22  
U1E  H7   H7   H  0  1  N  N  N  -14.795   4.770  -0.724  -1.725  -2.990  -1.158  H7   U1E  23  
U1E  H8   H8   H  0  1  N  N  N  -13.479   2.106   1.581  -1.670  -2.883   1.314  H8   U1E  24  
U1E  H9   H9   H  0  1  N  N  N  -15.020   2.781   0.951  -1.695  -1.284   2.094  H9   U1E  25  
U1E  H10  H10  H  0  1  N  N  N  -13.982   1.769  -0.110  -3.125  -1.864   1.207  H10  U1E  26  
U1E  H11  H11  H  0  1  N  N  N  -13.230   5.902   1.652   0.063  -3.352   0.004  H11  U1E  27  
U1E  H12  H12  H  0  1  N  N  N  -11.332   6.867   2.898   2.520  -3.332   0.005  H12  U1E  28  
U1E  H13  H13  H  0  1  N  N  N   -9.151   5.715   2.909   3.754  -1.235   0.002  H13  U1E  29  
U1E  H14  H14  H  0  1  N  N  N   -7.730   3.877   2.229   3.754   1.234   0.004  H14  U1E  30  
U1E  H15  H15  H  0  1  N  N  N   -9.250   0.747  -0.247   0.064   3.352  -0.004  H15  U1E  31  
U1E  H16  H16  H  0  1  N  N  N  -11.648   3.153  -1.944  -3.122   1.949   1.161  H16  U1E  32  
U1E  H17  H17  H  0  1  N  N  N  -11.985   1.503  -2.569  -1.691   1.433   2.085  H17  U1E  33  
U1E  H18  H18  H  0  1  N  N  N  -13.253   2.397  -1.664  -1.667   2.973   1.193  H18  U1E  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
U1E  C14  N13  SING  N  N   1  
U1E  C01  N02  SING  N  N   2  
U1E  N13  C15  SING  N  N   3  
U1E  N13  C12  SING  N  N   4  
U1E  N02  C03  SING  N  N   5  
U1E  N02  C04  SING  N  N   6  
U1E  C12  C11  DOUB  Y  N   7  
U1E  C12  C16  SING  Y  N   8  
U1E  C11  C10  SING  Y  N   9  
U1E  C16  C04  DOUB  Y  N  10  
U1E  C16  C08  SING  Y  N  11  
U1E  C04  C05  SING  Y  N  12  
U1E  C10  C09  DOUB  Y  N  13  
U1E  C08  C09  SING  Y  N  14  
U1E  C08  C07  DOUB  Y  N  15  
U1E  C05  C06  DOUB  Y  N  16  
U1E  C06  C07  SING  Y  N  17  
U1E  C10  H1   SING  N  N  18  
U1E  C15  H2   SING  N  N  19  
U1E  C15  H3   SING  N  N  20  
U1E  C15  H4   SING  N  N  21  
U1E  C01  H5   SING  N  N  22  
U1E  C01  H6   SING  N  N  23  
U1E  C01  H7   SING  N  N  24  
U1E  C03  H8   SING  N  N  25  
U1E  C03  H9   SING  N  N  26  
U1E  C03  H10  SING  N  N  27  
U1E  C05  H11  SING  N  N  28  
U1E  C06  H12  SING  N  N  29  
U1E  C07  H13  SING  N  N  30  
U1E  C09  H14  SING  N  N  31  
U1E  C11  H15  SING  N  N  32  
U1E  C14  H16  SING  N  N  33  
U1E  C14  H17  SING  N  N  34  
U1E  C14  H18  SING  N  N  35  
#   #
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
U1E  InChI             InChI                 1.03   "InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3"  
U1E  InChIKey          InChI                 1.03   GJFNRSDCSTVPCJ-UHFFFAOYSA-N  
U1E  SMILES_CANONICAL  CACTVS                3.385  "CN(C)c1cccc2cccc(N(C)C)c12"  
U1E  SMILES            CACTVS                3.385  "CN(C)c1cccc2cccc(N(C)C)c12"  
U1E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)c1cccc2c1c(ccc2)N(C)C"  
U1E  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)c1cccc2c1c(ccc2)N(C)C"  
#
_pdbx_chem_comp_identifier.comp_id          U1E
_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       "~{N}1,~{N}1,~{N}8,~{N}8-tetramethylnaphthalene-1,8-diamine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U1E  "Create component"  2021-01-18  PDBE  
U1E  "Initial release"   2022-03-02  RCSB  
##
