data_LOQ
#

_chem_comp.id                                   LOQ
_chem_comp.name                                 "1-(4-methylphenyl)pyrrolidine-2,5-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H11 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-30
_chem_comp.pdbx_modified_date                   2019-09-27
_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                       189.211
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LOQ
_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       6SOT
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
LOQ  C4   C1   C  0  1  Y  N  N  23.026  114.695  12.344   0.298   0.004   0.003  C4   LOQ   1  
LOQ  C5   C2   C  0  1  Y  N  N  22.859  113.593  11.492   0.994   0.674  -0.995  C5   LOQ   2  
LOQ  C6   C3   C  0  1  Y  N  N  22.343  112.414  12.009   2.375   0.671  -0.994  C6   LOQ   3  
LOQ  C7   C4   C  0  1  N  N  N  22.963  117.184  12.116  -1.825  -1.104  -0.225  C7   LOQ   4  
LOQ  C8   C5   C  0  1  N  N  N  23.775  118.251  11.401  -3.297  -0.761  -0.153  C8   LOQ   5  
LOQ  C10  C6   C  0  1  N  N  N  24.694  116.043  11.010  -1.831   1.103   0.222  C10  LOQ   6  
LOQ  N    N1   N  0  1  N  N  N  23.543  115.920  11.839  -1.104   0.001   0.001  N    LOQ   7  
LOQ  C    C7   C  0  1  N  N  N  21.412  111.097  13.929   4.572  -0.001  -0.002  C    LOQ   8  
LOQ  O    O1   O  0  1  N  N  N  21.980  117.350  12.827  -1.372  -2.206  -0.446  O    LOQ   9  
LOQ  C1   C8   C  0  1  Y  N  N  21.988  112.343  13.382   3.065   0.000  -0.001  C1   LOQ  10  
LOQ  C2   C9   C  0  1  Y  N  N  22.159  113.449  14.211   2.375  -0.668   0.994  C2   LOQ  11  
LOQ  C3   C10  C  0  1  Y  N  N  22.678  114.629  13.710   0.994  -0.668   0.998  C3   LOQ  12  
LOQ  C9   C11  C  0  1  N  N  N  24.921  117.506  10.691  -3.301   0.752   0.150  C9   LOQ  13  
LOQ  O1   O2   O  0  1  N  N  N  25.352  115.108  10.639  -1.383   2.206   0.446  O1   LOQ  14  
LOQ  H1   H1   H  0  1  N  N  N  23.128  113.662  10.448   0.455   1.197  -1.771  H1   LOQ  15  
LOQ  H2   H2   H  0  1  N  N  N  22.212  111.553  11.370   2.916   1.192  -1.769  H2   LOQ  16  
LOQ  H3   H3   H  0  1  N  N  N  24.179  118.973  12.125  -3.785  -0.962  -1.107  H3   LOQ  17  
LOQ  H4   H4   H  0  1  N  N  N  22.221  110.452  14.302   4.937   0.851   0.572  H4   LOQ  18  
LOQ  H5   H5   H  0  1  N  N  N  20.727  111.341  14.754   4.935  -0.925   0.449  H5   LOQ  19  
LOQ  H6   H6   H  0  1  N  N  N  20.859  110.570  13.137   4.935   0.070  -1.027  H6   LOQ  20  
LOQ  H7   H7   H  0  1  N  N  N  21.884  113.385  15.253   2.917  -1.191   1.768  H7   LOQ  21  
LOQ  H8   H8   H  0  1  N  N  N  22.815  115.486  14.353   0.456  -1.191   1.775  H8   LOQ  22  
LOQ  H9   H9   H  0  1  N  N  N  25.896  117.839  11.076  -3.788   1.303  -0.654  H9   LOQ  23  
LOQ  H10  H10  H  0  1  N  N  N  23.149  118.779  10.666  -3.782  -1.316   0.650  H10  LOQ  24  
LOQ  H11  H11  H  0  1  N  N  N  24.878  117.676   9.605  -3.790   0.950   1.104  H11  LOQ  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
LOQ  O1   C10  DOUB  N  N   1  
LOQ  C9   C10  SING  N  N   2  
LOQ  C9   C8   SING  N  N   3  
LOQ  C10  N    SING  N  N   4  
LOQ  C8   C7   SING  N  N   5  
LOQ  C5   C6   DOUB  Y  N   6  
LOQ  C5   C4   SING  Y  N   7  
LOQ  N    C7   SING  N  N   8  
LOQ  N    C4   SING  N  N   9  
LOQ  C6   C1   SING  Y  N  10  
LOQ  C7   O    DOUB  N  N  11  
LOQ  C4   C3   DOUB  Y  N  12  
LOQ  C1   C    SING  N  N  13  
LOQ  C1   C2   DOUB  Y  N  14  
LOQ  C3   C2   SING  Y  N  15  
LOQ  C5   H1   SING  N  N  16  
LOQ  C6   H2   SING  N  N  17  
LOQ  C8   H3   SING  N  N  18  
LOQ  C    H4   SING  N  N  19  
LOQ  C    H5   SING  N  N  20  
LOQ  C    H6   SING  N  N  21  
LOQ  C2   H7   SING  N  N  22  
LOQ  C3   H8   SING  N  N  23  
LOQ  C9   H9   SING  N  N  24  
LOQ  C8   H10  SING  N  N  25  
LOQ  C9   H11  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
LOQ  InChI             InChI                 1.03   "InChI=1S/C11H11NO2/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14/h2-5H,6-7H2,1H3"  
LOQ  InChIKey          InChI                 1.03   IDSFKFXFMNGXCK-UHFFFAOYSA-N  
LOQ  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1)N2C(=O)CCC2=O"  
LOQ  SMILES            CACTVS                3.385  "Cc1ccc(cc1)N2C(=O)CCC2=O"  
LOQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)N2C(=O)CCC2=O"  
LOQ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)N2C(=O)CCC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          LOQ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "1-(4-methylphenyl)pyrrolidine-2,5-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
LOQ  "Create component"  2019-08-30  EBI   
LOQ  "Initial release"   2019-10-02  RCSB  
##
