data_WUY
#

_chem_comp.id                                   WUY
_chem_comp.name                                 "N-(2-aminoethyl)-N'-phenylurea"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H13 N3 O"
_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                       179.219
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WUY
_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       5S72
_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
WUY  C10  C1   C  0  1  Y  N  N  17.526  -80.871  29.682   4.269   0.537   0.091  C10  WUY   1  
WUY  N01  N1   N  0  1  N  N  N  17.223  -85.776  20.998  -5.506   0.436   0.124  N01  WUY   2  
WUY  C02  C2   C  0  1  N  N  N  17.390  -85.426  22.396  -4.363  -0.426  -0.207  C02  WUY   3  
WUY  C03  C3   C  0  1  N  N  N  16.646  -84.144  22.741  -3.061   0.298   0.137  C03  WUY   4  
WUY  N04  N2   N  0  1  N  N  N  16.226  -84.226  24.120  -1.921  -0.562  -0.193  N04  WUY   5  
WUY  C05  C4   C  0  1  N  N  N  16.724  -83.259  25.079  -0.664  -0.129   0.027  C05  WUY   6  
WUY  N06  N3   N  0  1  N  N  N  16.298  -83.337  26.470   0.384  -0.920  -0.277  N06  WUY   7  
WUY  C07  C5   C  0  1  Y  N  N  16.740  -82.459  27.547   1.689  -0.431  -0.153  C07  WUY   8  
WUY  C08  C6   C  0  1  Y  N  N  16.830  -81.086  27.404   1.957   0.908  -0.409  C08  WUY   9  
WUY  C09  C7   C  0  1  Y  N  N  17.229  -80.289  28.463   3.246   1.389  -0.281  C09  WUY  10  
WUY  C11  C8   C  0  1  Y  N  N  17.396  -82.235  29.849   4.007  -0.798   0.337  C11  WUY  11  
WUY  C12  C9   C  0  1  Y  N  N  17.029  -83.026  28.775   2.720  -1.284   0.215  C12  WUY  12  
WUY  O13  O1   O  0  1  N  N  N  17.475  -82.418  24.718  -0.475   0.975   0.499  O13  WUY  13  
WUY  H1   H1   H  0  1  N  N  N  17.860  -80.257  30.505   5.277   0.915   0.187  H1   WUY  14  
WUY  H2   H2   H  0  1  N  N  N  17.722  -86.620  20.803  -6.379  -0.020  -0.094  H2   WUY  15  
WUY  H3   H3   H  0  1  N  N  N  16.252  -85.910  20.802  -5.477   0.718   1.093  H3   WUY  16  
WUY  H5   H5   H  0  1  N  N  N  17.000  -86.245  23.019  -4.428  -1.351   0.367  H5   WUY  17  
WUY  H6   H6   H  0  1  N  N  N  18.461  -85.285  22.604  -4.380  -0.658  -1.272  H6   WUY  18  
WUY  H7   H7   H  0  1  N  N  N  17.311  -83.279  22.605  -2.996   1.223  -0.437  H7   WUY  19  
WUY  H8   H8   H  0  1  N  N  N  15.766  -84.036  22.089  -3.044   0.530   1.202  H8   WUY  20  
WUY  H9   H9   H  0  1  N  N  N  15.596  -84.945  24.412  -2.072  -1.443  -0.570  H9   WUY  21  
WUY  H10  H10  H  0  1  N  N  N  15.645  -84.056  26.707   0.233  -1.829  -0.581  H10  WUY  22  
WUY  H11  H11  H  0  1  N  N  N  16.586  -80.631  26.455   1.159   1.572  -0.703  H11  WUY  23  
WUY  H12  H12  H  0  1  N  N  N  17.308  -79.219  28.338   3.453   2.431  -0.472  H12  WUY  24  
WUY  H13  H13  H  0  1  N  N  N  17.580  -82.683  30.814   4.810  -1.462   0.623  H13  WUY  25  
WUY  H14  H14  H  0  1  N  N  N  16.968  -84.097  28.897   2.515  -2.326   0.415  H14  WUY  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
WUY  N01  C02  SING  N  N   1  
WUY  C02  C03  SING  N  N   2  
WUY  C03  N04  SING  N  N   3  
WUY  N04  C05  SING  N  N   4  
WUY  O13  C05  DOUB  N  N   5  
WUY  C05  N06  SING  N  N   6  
WUY  N06  C07  SING  N  N   7  
WUY  C08  C07  DOUB  Y  N   8  
WUY  C08  C09  SING  Y  N   9  
WUY  C07  C12  SING  Y  N  10  
WUY  C09  C10  DOUB  Y  N  11  
WUY  C12  C11  DOUB  Y  N  12  
WUY  C10  C11  SING  Y  N  13  
WUY  C10  H1   SING  N  N  14  
WUY  N01  H2   SING  N  N  15  
WUY  N01  H3   SING  N  N  16  
WUY  C02  H5   SING  N  N  17  
WUY  C02  H6   SING  N  N  18  
WUY  C03  H7   SING  N  N  19  
WUY  C03  H8   SING  N  N  20  
WUY  N04  H9   SING  N  N  21  
WUY  N06  H10  SING  N  N  22  
WUY  C08  H11  SING  N  N  23  
WUY  C09  H12  SING  N  N  24  
WUY  C11  H13  SING  N  N  25  
WUY  C12  H14  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
WUY  SMILES            ACDLabs               12.01  "c1ccc(NC(NCCN)=O)cc1"  
WUY  InChI             InChI                 1.03   "InChI=1S/C9H13N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)"  
WUY  InChIKey          InChI                 1.03   YZKMURMKJCXVIE-UHFFFAOYSA-N  
WUY  SMILES_CANONICAL  CACTVS                3.385  "NCCNC(=O)Nc1ccccc1"  
WUY  SMILES            CACTVS                3.385  "NCCNC(=O)Nc1ccccc1"  
WUY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)NC(=O)NCCN"  
WUY  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)NC(=O)NCCN"  
#   #
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
WUY  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(2-aminoethyl)-N'-phenylurea"  
WUY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-(2-azanylethyl)-3-phenyl-urea"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WUY  "Create component"  2020-11-17  RCSB  
WUY  "Initial release"   2020-11-25  RCSB  
##
