data_WRV
#

_chem_comp.id                                   WRV
_chem_comp.name                                 "N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H15 F N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-04
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       226.247
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WRV
_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       5S28
_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
WRV  N1   N1   N  0  1  N  N  N   -7.922  14.628   4.315  -2.528   0.299  -0.266  N1   WRV   1  
WRV  C4   C1   C  0  1  N  N  N   -7.657  15.017   3.052  -1.255  -0.134  -0.179  C4   WRV   2  
WRV  C5   C2   C  0  1  Y  N  N   -5.726  14.790   1.428   1.084   0.264  -0.364  C5   WRV   3  
WRV  C6   C3   C  0  1  Y  N  N   -6.374  15.034   0.222   2.061   1.191  -0.030  C6   WRV   4  
WRV  C7   C4   C  0  1  Y  N  N   -5.617  15.116  -0.922   3.371   0.781   0.142  C7   WRV   5  
WRV  C8   C5   C  0  1  Y  N  N   -4.253  14.915  -0.937   3.707  -0.553  -0.019  C8   WRV   6  
WRV  C10  C6   C  0  1  Y  N  N   -3.622  14.663   0.274   2.734  -1.478  -0.351  C10  WRV   7  
WRV  C1   C7   C  0  1  N  N  N   -9.869  13.802   5.511  -3.846  -0.478   1.642  C1   WRV   8  
WRV  C2   C8   C  0  1  N  N  S   -9.096  15.034   5.081  -3.630  -0.581   0.131  C2   WRV   9  
WRV  C3   C9   C  0  1  N  N  N   -8.628  15.848   6.260  -4.907  -0.159  -0.597  C3   WRV  10  
WRV  O1   O1   O  0  1  N  N  N   -9.699  16.425   6.985  -5.293   1.147  -0.165  O1   WRV  11  
WRV  N2   N2   N  0  1  N  N  N   -6.375  14.714   2.676  -0.241   0.676  -0.544  N2   WRV  12  
WRV  F1   F1   F  0  1  N  N  N   -6.260  15.397  -2.080   4.324   1.682   0.467  F1   WRV  13  
WRV  C9   C10  C  0  1  N  N  N   -3.449  14.993  -2.199   5.134  -0.998   0.169  C9   WRV  14  
WRV  C11  C11  C  0  1  Y  N  N   -4.351  14.593   1.445   1.424  -1.074  -0.524  C11  WRV  15  
WRV  O2   O2   O  0  1  N  N  N   -8.492  15.572   2.327  -1.020  -1.255   0.229  O2   WRV  16  
WRV  H1   H1   H  0  1  N  N  N   -7.267  14.017   4.759  -2.715   1.195  -0.588  H1   WRV  17  
WRV  H2   H2   H  0  1  N  N  N   -7.446  15.156   0.185   1.800   2.231   0.095  H2   WRV  18  
WRV  H3   H3   H  0  1  N  N  N   -2.552  14.520   0.300   2.998  -2.517  -0.477  H3   WRV  19  
WRV  H4   H4   H  0  1  N  N  N  -10.754  14.107   6.088  -2.936  -0.778   2.161  H4   WRV  20  
WRV  H5   H5   H  0  1  N  N  N  -10.188  13.240   4.621  -4.091   0.552   1.904  H5   WRV  21  
WRV  H6   H6   H  0  1  N  N  N   -9.225  13.165   6.136  -4.666  -1.133   1.937  H6   WRV  22  
WRV  H7   H7   H  0  1  N  N  N   -9.747  15.659   4.452  -3.385  -1.610  -0.131  H7   WRV  23  
WRV  H8   H8   H  0  1  N  N  N   -8.058  15.193   6.936  -4.726  -0.148  -1.672  H8   WRV  24  
WRV  H9   H9   H  0  1  N  N  N   -7.976  16.655   5.894  -5.705  -0.867  -0.371  H9   WRV  25  
WRV  H10  H10  H  0  1  N  N  N   -9.354  16.926   7.715  -6.097   1.480  -0.587  H10  WRV  26  
WRV  H11  H11  H  0  1  N  N  N   -5.797  14.379   3.420  -0.430   1.544  -0.932  H11  WRV  27  
WRV  H12  H12  H  0  1  N  N  N   -3.113  16.028  -2.357   5.295  -1.272   1.212  H12  WRV  28  
WRV  H13  H13  H  0  1  N  N  N   -2.574  14.332  -2.118   5.333  -1.860  -0.468  H13  WRV  29  
WRV  H14  H14  H  0  1  N  N  N   -4.070  14.676  -3.050   5.807  -0.184  -0.101  H14  WRV  30  
WRV  H15  H15  H  0  1  N  N  N   -3.850  14.384   2.378   0.666  -1.796  -0.787  H15  WRV  31  
#   #
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
WRV  C9   C8   SING  N  N   1  
WRV  F1   C7   SING  N  N   2  
WRV  C8   C7   DOUB  Y  N   3  
WRV  C8   C10  SING  Y  N   4  
WRV  C7   C6   SING  Y  N   5  
WRV  C6   C5   DOUB  Y  N   6  
WRV  C10  C11  DOUB  Y  N   7  
WRV  C5   C11  SING  Y  N   8  
WRV  C5   N2   SING  N  N   9  
WRV  O2   C4   DOUB  N  N  10  
WRV  N2   C4   SING  N  N  11  
WRV  C4   N1   SING  N  N  12  
WRV  N1   C2   SING  N  N  13  
WRV  C2   C1   SING  N  N  14  
WRV  C2   C3   SING  N  N  15  
WRV  C3   O1   SING  N  N  16  
WRV  N1   H1   SING  N  N  17  
WRV  C6   H2   SING  N  N  18  
WRV  C10  H3   SING  N  N  19  
WRV  C1   H4   SING  N  N  20  
WRV  C1   H5   SING  N  N  21  
WRV  C1   H6   SING  N  N  22  
WRV  C2   H7   SING  N  N  23  
WRV  C3   H8   SING  N  N  24  
WRV  C3   H9   SING  N  N  25  
WRV  O1   H10  SING  N  N  26  
WRV  N2   H11  SING  N  N  27  
WRV  C9   H12  SING  N  N  28  
WRV  C9   H13  SING  N  N  29  
WRV  C9   H14  SING  N  N  30  
WRV  C11  H15  SING  N  N  31  
#   #
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
WRV  SMILES            ACDLabs               12.01  "N(C(C)CO)C(Nc1ccc(c(c1)F)C)=O"  
WRV  InChI             InChI                 1.03   "InChI=1S/C11H15FN2O2/c1-7-3-4-9(5-10(7)12)14-11(16)13-8(2)6-15/h3-5,8,15H,6H2,1-2H3,(H2,13,14,16)/t8-/m0/s1"  
WRV  InChIKey          InChI                 1.03   ONARABRJRRBWJE-QMMMGPOBSA-N  
WRV  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](CO)NC(=O)Nc1ccc(C)c(F)c1"  
WRV  SMILES            CACTVS                3.385  "C[CH](CO)NC(=O)Nc1ccc(C)c(F)c1"  
WRV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1F)NC(=O)N[C@@H](C)CO"  
WRV  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1F)NC(=O)NC(C)CO"  
#   #
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
WRV  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(3-fluoro-4-methylphenyl)-N'-[(2S)-1-hydroxypropan-2-yl]urea"  
WRV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-(3-fluoranyl-4-methyl-phenyl)-3-[(2~{S})-1-oxidanylpropan-2-yl]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
WRV  "Create component"  2020-11-04  RCSB  
WRV  "Initial release"   2021-01-13  RCSB  
##
