data_W3Y
#

_chem_comp.id                                   W3Y
_chem_comp.name                                 "(5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H9 Cl N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-24
_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                       224.644
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    W3Y
_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       5RS4
_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
W3Y  N1  N1   N   0  1  N  N  N   0.573  12.817  -1.679  -3.263   0.977  -0.028  N1  W3Y   1  
W3Y  C4  C1   C   0  1  Y  N  N  -0.657  11.470  -4.742   0.196   0.056  -0.070  C4  W3Y   2  
W3Y  C5  C2   C   0  1  Y  N  N  -0.048  11.576  -5.972   0.832  -1.169  -0.220  C5  W3Y   3  
W3Y  C6  C3   C   0  1  Y  N  N  -0.417  10.741  -7.008   2.211  -1.236  -0.204  C6  W3Y   4  
W3Y  C7  C4   C   0  1  Y  N  N  -1.381   9.791  -6.792   2.959  -0.084  -0.038  C7  W3Y   5  
W3Y  C8  C5   C   0  1  Y  N  N  -1.991   9.656  -5.571   2.328   1.138   0.112  C8  W3Y   6  
W3Y  CL  CL1  CL  0  0  N  N  N  -1.878   8.778  -8.106   4.693  -0.171  -0.017  CL  W3Y   7  
W3Y  C9  C6   C   0  1  Y  N  N  -1.641  10.514  -4.546   0.949   1.211   0.096  C9  W3Y   8  
W3Y  N   N2   N   0  1  N  N  N  -0.211  12.259  -3.660  -1.202   0.127  -0.091  N   W3Y   9  
W3Y  C2  C7   C   0  1  N  N  N   0.240  11.755  -2.488  -1.952   1.237   0.035  C2  W3Y  10  
W3Y  O   O1   O   0  1  N  N  N   0.373  10.585  -2.240  -1.491   2.351   0.189  O   W3Y  11  
W3Y  C3  C8   C   0  1  N  N  N   0.394  14.021  -2.296  -3.502  -0.338  -0.199  C3  W3Y  12  
W3Y  O1  O2   O   0  1  N  N  N   0.656  15.115  -1.816  -4.582  -0.881  -0.289  O1  W3Y  13  
W3Y  C1  C9   C   0  1  N  N  S  -0.137  13.723  -3.686  -2.138  -0.998  -0.255  C1  W3Y  14  
W3Y  C   C10  C   0  1  N  N  N  -1.480  14.393  -3.945  -1.979  -2.002   0.889  C   W3Y  15  
W3Y  H1  H1   H   0  1  N  N  N   0.909  12.718  -0.742  -3.956   1.652   0.044  H1  W3Y  16  
W3Y  H2  H2   H   0  1  N  N  N   0.723  12.316  -6.128   0.249  -2.069  -0.349  H2  W3Y  17  
W3Y  H3  H3   H   0  1  N  N  N   0.049  10.835  -7.978   2.707  -2.189  -0.320  H3  W3Y  18  
W3Y  H4  H4   H   0  1  N  N  N  -2.735   8.889  -5.413   2.914   2.036   0.242  H4  W3Y  19  
W3Y  H5  H5   H   0  1  N  N  N  -2.136  10.439  -3.589   0.456   2.165   0.208  H5  W3Y  20  
W3Y  H6  H6   H   0  1  N  N  N   0.592  14.056  -4.439  -1.987  -1.485  -1.218  H6  W3Y  21  
W3Y  H7  H7   H   0  1  N  N  N  -1.350  15.485  -3.951  -2.184  -1.507   1.838  H7  W3Y  22  
W3Y  H8  H8   H   0  1  N  N  N  -1.871  14.065  -4.919  -2.679  -2.826   0.749  H8  W3Y  23  
W3Y  H9  H9   H   0  1  N  N  N  -2.189  14.112  -3.152  -0.960  -2.388   0.893  H9  W3Y  24  
#   #
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
W3Y  CL  C7  SING  N  N   1  
W3Y  C6  C7  DOUB  Y  N   2  
W3Y  C6  C5  SING  Y  N   3  
W3Y  C7  C8  SING  Y  N   4  
W3Y  C5  C4  DOUB  Y  N   5  
W3Y  C8  C9  DOUB  Y  N   6  
W3Y  C4  C9  SING  Y  N   7  
W3Y  C4  N   SING  N  N   8  
W3Y  C   C1  SING  N  N   9  
W3Y  C1  N   SING  N  N  10  
W3Y  C1  C3  SING  N  N  11  
W3Y  N   C2  SING  N  N  12  
W3Y  C2  O   DOUB  N  N  13  
W3Y  C2  N1  SING  N  N  14  
W3Y  C3  O1  DOUB  N  N  15  
W3Y  C3  N1  SING  N  N  16  
W3Y  N1  H1  SING  N  N  17  
W3Y  C5  H2  SING  N  N  18  
W3Y  C6  H3  SING  N  N  19  
W3Y  C8  H4  SING  N  N  20  
W3Y  C9  H5  SING  N  N  21  
W3Y  C1  H6  SING  N  N  22  
W3Y  C   H7  SING  N  N  23  
W3Y  C   H8  SING  N  N  24  
W3Y  C   H9  SING  N  N  25  
#   #
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
W3Y  SMILES            ACDLabs               12.01  "N2C(N(c1ccc(cc1)Cl)C(C2=O)C)=O"  
W3Y  InChI             InChI                 1.03   "InChI=1S/C10H9ClN2O2/c1-6-9(14)12-10(15)13(6)8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,14,15)/t6-/m0/s1"  
W3Y  InChIKey          InChI                 1.03   YRTFBBSKIRZNAW-LURJTMIESA-N  
W3Y  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1N(C(=O)NC1=O)c2ccc(Cl)cc2"  
W3Y  SMILES            CACTVS                3.385  "C[CH]1N(C(=O)NC1=O)c2ccc(Cl)cc2"  
W3Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1C(=O)NC(=O)N1c2ccc(cc2)Cl"  
W3Y  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1C(=O)NC(=O)N1c2ccc(cc2)Cl"  
#   #
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
W3Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "(5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione"  
W3Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(5~{S})-1-(4-chlorophenyl)-5-methyl-imidazolidine-2,4-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
W3Y  "Create component"  2020-09-24  RCSB  
W3Y  "Initial release"   2021-01-13  RCSB  
##
