data_WUG
#

_chem_comp.id                                   WUG
_chem_comp.name                                 "1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H11 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-17
_chem_comp.pdbx_modified_date                   2020-11-20
_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                       125.172
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WUG
_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       5S6X
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
WUG  C01  C1   C  0  1  N  N  N  4.879  -75.405  20.462   1.065   2.169  -0.014  C01  WUG   1  
WUG  C02  C2   C  0  1  Y  N  N  6.090  -76.203  19.982   0.141   0.980  -0.054  C02  WUG   2  
WUG  C03  C3   C  0  1  Y  N  N  6.529  -77.440  20.420   0.501  -0.295  -0.294  C03  WUG   3  
WUG  C04  C4   C  0  1  N  N  N  5.875  -78.278  21.512   1.895  -0.798  -0.571  C04  WUG   4  
WUG  N05  N1   N  0  1  N  N  N  5.429  -79.574  21.013   2.628  -0.933   0.695  N05  WUG   5  
WUG  N06  N2   N  0  1  Y  N  N  7.585  -77.777  19.708  -0.641  -1.047  -0.236  N06  WUG   6  
WUG  C07  C5   C  0  1  Y  N  N  7.801  -76.804  18.841  -1.661  -0.205   0.037  C07  WUG   7  
WUG  C08  C6   C  0  1  N  N  N  8.911  -76.754  17.790  -3.107  -0.599   0.194  C08  WUG   8  
WUG  N09  N3   N  0  1  Y  N  N  6.895  -75.858  19.013  -1.185   1.005   0.150  N09  WUG   9  
WUG  H1   H1   H  0  1  N  N  N  4.784  -74.487  19.864   1.141   2.604  -1.011  H1   WUG  10  
WUG  H2   H2   H  0  1  N  N  N  3.970  -76.013  20.346   0.670   2.914   0.677  H2   WUG  11  
WUG  H3   H3   H  0  1  N  N  N  5.011  -75.141  21.522   2.053   1.851   0.320  H3   WUG  12  
WUG  H4   H4   H  0  1  N  N  N  6.604  -78.440  22.320   1.839  -1.768  -1.064  H4   WUG  13  
WUG  H5   H5   H  0  1  N  N  N  5.006  -77.731  21.907   2.414  -0.090  -1.218  H5   WUG  14  
WUG  H6   H6   H  0  1  N  N  N  5.007  -80.091  21.758   2.133  -1.533   1.337  H6   WUG  15  
WUG  H7   H7   H  0  1  N  N  N  4.761  -79.437  20.282   3.566  -1.268   0.535  H7   WUG  16  
WUG  H9   H9   H  0  1  N  N  N  8.123  -78.614  19.806  -0.706  -2.006  -0.367  H9   WUG  17  
WUG  H10  H10  H  0  1  N  N  N  8.830  -75.820  17.215  -3.606  -0.541  -0.772  H10  WUG  18  
WUG  H11  H11  H  0  1  N  N  N  9.890  -76.794  18.289  -3.166  -1.619   0.574  H11  WUG  19  
WUG  H12  H12  H  0  1  N  N  N  8.811  -77.613  17.110  -3.593   0.079   0.896  H12  WUG  20  
#   #
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
WUG  C08  C07  SING  N  N   1  
WUG  C07  N09  DOUB  Y  N   2  
WUG  C07  N06  SING  Y  N   3  
WUG  N09  C02  SING  Y  N   4  
WUG  N06  C03  SING  Y  N   5  
WUG  C02  C03  DOUB  Y  N   6  
WUG  C02  C01  SING  N  N   7  
WUG  C03  C04  SING  N  N   8  
WUG  N05  C04  SING  N  N   9  
WUG  C01  H1   SING  N  N  10  
WUG  C01  H2   SING  N  N  11  
WUG  C01  H3   SING  N  N  12  
WUG  C04  H4   SING  N  N  13  
WUG  C04  H5   SING  N  N  14  
WUG  N05  H6   SING  N  N  15  
WUG  N05  H7   SING  N  N  16  
WUG  N06  H9   SING  N  N  17  
WUG  C08  H10  SING  N  N  18  
WUG  C08  H11  SING  N  N  19  
WUG  C08  H12  SING  N  N  20  
#   #
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
WUG  SMILES            ACDLabs               12.01  "Cc1c(CN)nc(n1)C"  
WUG  InChI             InChI                 1.03   "InChI=1S/C6H11N3/c1-4-6(3-7)9-5(2)8-4/h3,7H2,1-2H3,(H,8,9)"  
WUG  InChIKey          InChI                 1.03   GEZOFSFHYQGWNK-UHFFFAOYSA-N  
WUG  SMILES_CANONICAL  CACTVS                3.385  "Cc1[nH]c(CN)c(C)n1"  
WUG  SMILES            CACTVS                3.385  "Cc1[nH]c(CN)c(C)n1"  
WUG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c([nH]c(n1)C)CN"  
WUG  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c([nH]c(n1)C)CN"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
WUG  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine"  
WUG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2,4-dimethyl-1~{H}-imidazol-5-yl)methanamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WUG  "Create component"  2020-11-17  RCSB  
WUG  "Initial release"   2020-11-25  RCSB  
##
