data_SQ4
#

_chem_comp.id                                   SQ4
_chem_comp.name                                 "1-(4-aminophenyl)pyrrole-2,5-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H8 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-11
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       188.183
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SQ4
_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       5R95
_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
SQ4  N1  N1   N  0  1  N  N  N  21.392  111.816  14.366   4.441   0.000   0.002  N1  SQ4   1  
SQ4  C4  C1   C  0  1  Y  N  N  21.859  112.922  13.699   3.042  -0.000   0.002  C4  SQ4   2  
SQ4  C5  C2   C  0  1  Y  N  N  22.240  112.847  12.321   2.348   1.203   0.001  C5  SQ4   3  
SQ4  C6  C3   C  0  1  Y  N  N  22.706  113.985  11.691   0.967   1.202   0.001  C6  SQ4   4  
SQ4  C7  C4   C  0  1  N  N  N  22.714  117.681  11.861  -1.906  -1.099  -0.001  C7  SQ4   5  
SQ4  C8  C5   C  0  1  N  N  N  23.507  118.662  11.011  -3.323  -0.672   0.003  C8  SQ4   6  
SQ4  N   N2   N  0  1  N  N  N  23.326  116.395  11.779  -1.131  -0.000  -0.001  N   SQ4   7  
SQ4  C   C6   C  0  1  N  N  N  24.487  116.442  10.955  -1.906   1.099  -0.002  C   SQ4   8  
SQ4  O   O1   O  0  1  N  N  N  25.141  115.475  10.642  -1.511   2.247  -0.002  O   SQ4   9  
SQ4  C1  C7   C  0  1  Y  N  N  22.809  115.201  12.405   0.273  -0.000   0.000  C1  SQ4  10  
SQ4  C2  C8   C  0  1  Y  N  N  22.425  115.274  13.761   0.967  -1.202   0.001  C2  SQ4  11  
SQ4  C3  C9   C  0  1  Y  N  N  21.953  114.146  14.401   2.348  -1.203  -0.005  C3  SQ4  12  
SQ4  C9  C10  C  0  1  N  N  N  24.726  117.868  10.511  -3.323   0.672   0.001  C9  SQ4  13  
SQ4  O1  O2   O  0  1  N  N  N  21.724  117.933  12.524  -1.511  -2.247   0.000  O1  SQ4  14  
SQ4  H1  H1   H  0  1  N  N  N  21.179  112.062  15.312   4.926  -0.840  -0.002  H1  SQ4  15  
SQ4  H2  H2   H  0  1  N  N  N  20.566  111.479  13.915   4.926   0.840   0.002  H2  SQ4  16  
SQ4  H3  H3   H  0  1  N  N  N  22.164  111.914  11.782   2.887   2.138   0.002  H3  SQ4  17  
SQ4  H4  H4   H  0  1  N  N  N  22.992  113.946  10.650   0.427   2.137   0.001  H4  SQ4  18  
SQ4  H5  H5   H  0  1  N  N  N  23.266  119.694  10.803  -4.190  -1.316   0.007  H5  SQ4  19  
SQ4  H6  H6   H  0  1  N  N  N  22.500  116.209  14.296   0.427  -2.137   0.000  H6  SQ4  20  
SQ4  H7  H7   H  0  1  N  N  N  21.655  114.198  15.438   2.887  -2.138  -0.009  H7  SQ4  21  
SQ4  H8  H8   H  0  1  N  N  N  25.573  118.248   9.960  -4.190   1.316   0.001  H8  SQ4  22  
#   #
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
SQ4  C9  C   SING  N  N   1  
SQ4  C9  C8  DOUB  N  N   2  
SQ4  O   C   DOUB  N  N   3  
SQ4  C   N   SING  N  N   4  
SQ4  C8  C7  SING  N  N   5  
SQ4  C6  C5  DOUB  Y  N   6  
SQ4  C6  C1  SING  Y  N   7  
SQ4  N   C7  SING  N  N   8  
SQ4  N   C1  SING  N  N   9  
SQ4  C7  O1  DOUB  N  N  10  
SQ4  C5  C4  SING  Y  N  11  
SQ4  C1  C2  DOUB  Y  N  12  
SQ4  C4  N1  SING  N  N  13  
SQ4  C4  C3  DOUB  Y  N  14  
SQ4  C2  C3  SING  Y  N  15  
SQ4  N1  H1  SING  N  N  16  
SQ4  N1  H2  SING  N  N  17  
SQ4  C5  H3  SING  N  N  18  
SQ4  C6  H4  SING  N  N  19  
SQ4  C8  H5  SING  N  N  20  
SQ4  C2  H6  SING  N  N  21  
SQ4  C3  H7  SING  N  N  22  
SQ4  C9  H8  SING  N  N  23  
#   #
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
SQ4  InChI             InChI                 1.03   "InChI=1S/C10H8N2O2/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(12)14/h1-6H,11H2"  
SQ4  InChIKey          InChI                 1.03   XOPCHXSYQHXLHJ-UHFFFAOYSA-N  
SQ4  SMILES_CANONICAL  CACTVS                3.385  "Nc1ccc(cc1)N2C(=O)C=CC2=O"  
SQ4  SMILES            CACTVS                3.385  "Nc1ccc(cc1)N2C(=O)C=CC2=O"  
SQ4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1N)N2C(=O)C=CC2=O"  
SQ4  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1N)N2C(=O)C=CC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          SQ4
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "1-(4-aminophenyl)pyrrole-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
SQ4  "Create component"  2020-03-11  RCSB  
SQ4  "Initial release"   2020-07-22  RCSB  
##
