data_WJJ
#

_chem_comp.id                                   WJJ
_chem_comp.name                                 "(2R)-3-(4-bromophenyl)-2-methylpropanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H12 Br N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-10-30
_chem_comp.pdbx_modified_date                   2020-11-06
_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                       242.112
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    WJJ
_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       5RZZ
_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
WJJ  C4   C1   C   0  1  Y  N  N  -10.526   -9.817  -15.797   0.152   1.337  -0.244  C4   WJJ   1  
WJJ  C5   C2   C   0  1  Y  N  N   -9.683   -9.244  -14.853  -1.206   1.186  -0.454  C5   WJJ   2  
WJJ  C6   C3   C   0  1  Y  N  N  -10.248   -8.733  -13.714  -1.875   0.108   0.095  C6   WJJ   3  
WJJ  C7   C4   C   0  1  Y  N  N  -11.598   -8.775  -13.440  -1.185  -0.821   0.854  C7   WJJ   4  
WJJ  C8   C5   C   0  1  Y  N  N  -12.442   -9.357  -14.385   0.173  -0.670   1.063  C8   WJJ   5  
WJJ  N    N1   N   0  1  N  N  N  -11.710  -13.762  -15.271   5.446  -0.424  -1.081  N    WJJ   6  
WJJ  C    C6   C   0  1  N  N  N  -14.038  -12.233  -15.215   2.832  -1.657  -0.275  C    WJJ   7  
WJJ  O    O1   O   0  1  N  N  N  -10.828  -12.599  -16.966   4.964   0.812   0.697  O    WJJ   8  
WJJ  C1   C7   C   0  1  N  N  S  -13.120  -12.002  -16.429   3.092  -0.152  -0.370  C1   WJJ   9  
WJJ  C2   C8   C   0  1  N  N  N  -12.830  -10.473  -16.624   2.323   0.570   0.738  C2   WJJ  10  
WJJ  C3   C9   C   0  1  Y  N  N  -11.912   -9.878  -15.571   0.842   0.406   0.510  C3   WJJ  11  
WJJ  C9   C10  C   0  1  N  N  N  -11.804  -12.795  -16.251   4.567   0.114  -0.212  C9   WJJ  12  
WJJ  BR   BR1  BR  0  0  N  N  N   -9.061   -7.847  -12.475  -3.733  -0.098  -0.191  BR   WJJ  13  
WJJ  H6   H1   H   0  1  N  N  N  -10.114  -10.218  -16.711   0.675   2.179  -0.673  H6   WJJ  14  
WJJ  H7   H2   H   0  1  N  N  N   -8.616   -9.203  -15.012  -1.745   1.912  -1.046  H7   WJJ  15  
WJJ  H8   H3   H   0  1  N  N  N  -11.991   -8.369  -12.520  -1.708  -1.663   1.283  H8   WJJ  16  
WJJ  H9   H4   H   0  1  N  N  N  -13.505   -9.406  -14.202   0.711  -1.395   1.655  H9   WJJ  17  
WJJ  H11  H5   H   0  1  N  N  N  -10.862  -14.280  -15.160   5.129  -0.982  -1.809  H11  WJJ  18  
WJJ  H10  H6   H   0  1  N  N  N  -12.490  -13.944  -14.672   6.395  -0.253  -0.980  H10  WJJ  19  
WJJ  H1   H7   H   0  1  N  N  N  -14.228  -13.310  -15.098   3.381  -2.171  -1.064  H1   WJJ  20  
WJJ  H    H8   H   0  1  N  N  N  -13.551  -11.846  -14.308   3.166  -2.022   0.696  H    WJJ  21  
WJJ  H2   H9   H   0  1  N  N  N  -14.992  -11.708  -15.372   1.766  -1.849  -0.389  H2   WJJ  22  
WJJ  H3   H10  H   0  1  N  N  N  -13.631  -12.373  -17.330   2.759   0.214  -1.341  H3   WJJ  23  
WJJ  H4   H11  H   0  1  N  N  N  -12.362  -10.333  -17.610   2.591   0.142   1.704  H4   WJJ  24  
WJJ  H5   H12  H   0  1  N  N  N  -13.788   -9.933  -16.593   2.577   1.629   0.726  H5   WJJ  25  
#   #
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
WJJ  C   C1   SING  N  N   1  
WJJ  C2  C1   SING  N  N   2  
WJJ  C3  C2   SING  N  N   3  
WJJ  C3  C4   SING  Y  N   4  
WJJ  C4  C5   DOUB  Y  N   5  
WJJ  C5  C6   SING  Y  N   6  
WJJ  BR  C6   SING  N  N   7  
WJJ  C6  C7   DOUB  Y  N   8  
WJJ  C7  C8   SING  Y  N   9  
WJJ  C8  C3   DOUB  Y  N  10  
WJJ  C1  C9   SING  N  N  11  
WJJ  C9  O    DOUB  N  N  12  
WJJ  N   C9   SING  N  N  13  
WJJ  C4  H6   SING  N  N  14  
WJJ  C5  H7   SING  N  N  15  
WJJ  C7  H8   SING  N  N  16  
WJJ  C8  H9   SING  N  N  17  
WJJ  N   H11  SING  N  N  18  
WJJ  N   H10  SING  N  N  19  
WJJ  C   H1   SING  N  N  20  
WJJ  C   H    SING  N  N  21  
WJJ  C   H2   SING  N  N  22  
WJJ  C1  H3   SING  N  N  23  
WJJ  C2  H4   SING  N  N  24  
WJJ  C2  H5   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
WJJ  SMILES            ACDLabs               12.01  "c1cc(ccc1CC(C)C(N)=O)Br"  
WJJ  InChI             InChI                 1.03   "InChI=1S/C10H12BrNO/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H2,12,13)/t7-/m1/s1"  
WJJ  InChIKey          InChI                 1.03   VNVHVVCGGLSQIF-SSDOTTSWSA-N  
WJJ  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](Cc1ccc(Br)cc1)C(N)=O"  
WJJ  SMILES            CACTVS                3.385  "C[CH](Cc1ccc(Br)cc1)C(N)=O"  
WJJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](Cc1ccc(cc1)Br)C(=O)N"  
WJJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(Cc1ccc(cc1)Br)C(=O)N"  
#   #
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
WJJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-3-(4-bromophenyl)-2-methylpropanamide"  
WJJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-3-(4-bromophenyl)-2-methyl-propanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
WJJ  "Create component"  2020-10-30  RCSB  
WJJ  "Initial release"   2020-11-11  RCSB  
##
