data_Q6A
#

_chem_comp.id                                   Q6A
_chem_comp.name                                 "(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H18 N2 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-24
_chem_comp.pdbx_modified_date                   2020-07-31
_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                       374.411
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q6A
_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       6UFC
_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
Q6A  C15  C1   C  0  1  Y  N  N   0.512   8.876  84.165  -4.169  -1.128   0.757  C15  Q6A   1  
Q6A  C21  C2   C  0  1  Y  N  N   1.409  10.326  82.560  -2.523  -0.637  -0.958  C21  Q6A   2  
Q6A  C5   C3   C  0  1  Y  N  N  -0.790   4.157  84.637   1.273  -0.465   1.189  C5   Q6A   3  
Q6A  C23  C4   C  0  1  Y  N  N  -2.925   5.203  84.707   1.588   1.490  -0.174  C23  Q6A   4  
Q6A  C16  C5   C  0  1  Y  N  N   1.238   9.523  85.147  -3.960  -2.464   0.566  C16  Q6A   5  
Q6A  C20  C6   C  0  1  Y  N  N   2.150  10.973  83.527  -2.314  -1.976  -1.132  C20  Q6A   6  
Q6A  C4   C7   C  0  1  Y  N  N  -1.256   3.155  85.468   2.601  -0.800   1.009  C4   Q6A   7  
Q6A  C24  C8   C  0  1  Y  N  N  -3.398   4.224  85.542   2.917   1.156  -0.341  C24  Q6A   8  
Q6A  C14  C9   C  0  1  Y  N  N   0.574   9.274  82.854  -3.452  -0.192  -0.005  C14  Q6A   9  
Q6A  C6   C10  C  0  1  Y  N  N  -1.629   5.184  84.239   0.762   0.683   0.598  C6   Q6A  10  
Q6A  C17  C11  C  0  1  Y  N  N   2.066  10.567  84.836  -3.033  -2.898  -0.377  C17  Q6A  11  
Q6A  C3   C12  C  0  1  Y  N  N  -2.576   3.160  85.912   3.422   0.009   0.245  C3   Q6A  12  
Q6A  C13  C13  C  0  1  N  N  N  -0.106   8.664  81.713  -3.671   1.239   0.194  C13  Q6A  13  
Q6A  C9   C14  C  0  1  N  N  N  -1.055   7.721  81.626  -2.626   2.130   0.024  C9   Q6A  14  
Q6A  C10  C15  C  0  1  N  N  N  -1.449   7.264  80.299  -2.875   3.569   0.083  C10  Q6A  15  
Q6A  C8   C16  C  0  1  N  N  N  -1.801   7.087  82.695  -1.264   1.628  -0.216  C8   Q6A  16  
Q6A  C11  C17  C  0  1  N  N  N  -0.654   6.101  79.802  -1.761   4.539  -0.216  C11  Q6A  17  
Q6A  C19  C18  C  0  1  N  N  N   3.647  12.179  85.534  -3.592  -5.119   0.254  C19  Q6A  18  
Q6A  N25  N1   N  0  1  N  N  N  -2.705   0.473  86.300   5.201  -1.371  -1.337  N25  Q6A  19  
Q6A  N7   N2   N  0  1  N  N  N  -1.071   6.160  83.380  -0.582   1.025   0.778  N7   Q6A  20  
Q6A  O12  O1   O  0  1  N  N  N  -2.386   7.775  79.701  -3.979   3.983   0.372  O12  Q6A  21  
Q6A  O22  O2   O  0  1  N  N  N  -2.984   7.333  82.789  -0.752   1.757  -1.313  O22  Q6A  22  
Q6A  O1   O3   O  0  1  N  N  N  -2.555   2.097  88.237   5.798   0.784  -0.294  O1   Q6A  23  
Q6A  O26  O4   O  0  1  N  N  N  -4.617   1.999  86.855   5.468  -1.255   1.113  O26  Q6A  24  
Q6A  O18  O5   O  0  1  N  N  N   2.755  11.136  85.900  -2.821  -4.226  -0.553  O18  Q6A  25  
Q6A  S2   S1   S  0  1  N  N  N  -3.194   1.884  86.965   5.115  -0.422   0.017  S2   Q6A  26  
Q6A  H1   H1   H  0  1  N  N  N  -0.117   8.040  84.435  -4.889  -0.792   1.489  H1   Q6A  27  
Q6A  H2   H2   H  0  1  N  N  N   1.488  10.658  81.535  -1.967   0.078  -1.547  H2   Q6A  28  
Q6A  H3   H3   H  0  1  N  N  N   0.235   4.138  84.296   0.632  -1.097   1.786  H3   Q6A  29  
Q6A  H4   H4   H  0  1  N  N  N  -3.582   6.007  84.410   1.194   2.386  -0.631  H4   Q6A  30  
Q6A  H5   H5   H  0  1  N  N  N   1.151   9.200  86.174  -4.514  -3.185   1.149  H5   Q6A  31  
Q6A  H6   H6   H  0  1  N  N  N   2.794  11.796  83.255  -1.600  -2.319  -1.865  H6   Q6A  32  
Q6A  H7   H7   H  0  1  N  N  N  -0.591   2.362  85.775   2.998  -1.695   1.465  H7   Q6A  33  
Q6A  H8   H8   H  0  1  N  N  N  -4.410   4.277  85.914   3.563   1.790  -0.929  H8   Q6A  34  
Q6A  H9   H9   H  0  1  N  N  N   0.218   9.046  80.756  -4.649   1.602   0.473  H9   Q6A  35  
Q6A  H10  H10  H  0  1  N  N  N  -1.042   5.782  78.823  -1.458   4.435  -1.258  H10  Q6A  36  
Q6A  H11  H11  H  0  1  N  N  N   0.401   6.395  79.700  -2.109   5.557  -0.039  H11  Q6A  37  
Q6A  H12  H12  H  0  1  N  N  N  -0.735   5.269  80.517  -0.911   4.327   0.432  H12  Q6A  38  
Q6A  H13  H13  H  0  1  N  N  N   4.146  12.568  86.434  -4.653  -4.963   0.056  H13  Q6A  39  
Q6A  H14  H14  H  0  1  N  N  N   4.402  11.788  84.837  -3.326  -6.148   0.013  H14  Q6A  40  
Q6A  H15  H15  H  0  1  N  N  N   3.084  12.989  85.048  -3.386  -4.927   1.306  H15  Q6A  41  
Q6A  H16  H16  H  0  1  N  N  N  -3.029  -0.290  86.859   6.002  -1.363  -1.884  H16  Q6A  42  
Q6A  H17  H17  H  0  1  N  N  N  -3.080   0.392  85.377   4.451  -1.934  -1.584  H17  Q6A  43  
Q6A  H18  H18  H  0  1  N  N  N  -0.077   6.171  83.268  -1.024   0.828   1.619  H18  Q6A  44  
#   #
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
Q6A  O12  C10  DOUB  N  N   1  
Q6A  C11  C10  SING  N  N   2  
Q6A  C10  C9   SING  N  N   3  
Q6A  C9   C13  DOUB  N  Z   4  
Q6A  C9   C8   SING  N  N   5  
Q6A  C13  C14  SING  N  N   6  
Q6A  C21  C14  DOUB  Y  N   7  
Q6A  C21  C20  SING  Y  N   8  
Q6A  C8   O22  DOUB  N  N   9  
Q6A  C8   N7   SING  N  N  10  
Q6A  C14  C15  SING  Y  N  11  
Q6A  N7   C6   SING  N  N  12  
Q6A  C20  C17  DOUB  Y  N  13  
Q6A  C15  C16  DOUB  Y  N  14  
Q6A  C6   C5   DOUB  Y  N  15  
Q6A  C6   C23  SING  Y  N  16  
Q6A  C5   C4   SING  Y  N  17  
Q6A  C23  C24  DOUB  Y  N  18  
Q6A  C17  C16  SING  Y  N  19  
Q6A  C17  O18  SING  N  N  20  
Q6A  C4   C3   DOUB  Y  N  21  
Q6A  C19  O18  SING  N  N  22  
Q6A  C24  C3   SING  Y  N  23  
Q6A  C3   S2   SING  N  N  24  
Q6A  N25  S2   SING  N  N  25  
Q6A  O26  S2   DOUB  N  N  26  
Q6A  S2   O1   DOUB  N  N  27  
Q6A  C15  H1   SING  N  N  28  
Q6A  C21  H2   SING  N  N  29  
Q6A  C5   H3   SING  N  N  30  
Q6A  C23  H4   SING  N  N  31  
Q6A  C16  H5   SING  N  N  32  
Q6A  C20  H6   SING  N  N  33  
Q6A  C4   H7   SING  N  N  34  
Q6A  C24  H8   SING  N  N  35  
Q6A  C13  H9   SING  N  N  36  
Q6A  C11  H10  SING  N  N  37  
Q6A  C11  H11  SING  N  N  38  
Q6A  C11  H12  SING  N  N  39  
Q6A  C19  H13  SING  N  N  40  
Q6A  C19  H14  SING  N  N  41  
Q6A  C19  H15  SING  N  N  42  
Q6A  N25  H16  SING  N  N  43  
Q6A  N25  H17  SING  N  N  44  
Q6A  N7   H18  SING  N  N  45  
#   #
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
Q6A  SMILES            ACDLabs               12.01  "c1cc(ccc1[C@H]=C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O)OC"  
Q6A  InChI             InChI                 1.03   "InChI=1S/C18H18N2O5S/c1-12(21)17(11-13-3-7-15(25-2)8-4-13)18(22)20-14-5-9-16(10-6-14)26(19,23)24/h3-11H,1-2H3,(H,20,22)(H2,19,23,24)/b17-11-"  
Q6A  InChIKey          InChI                 1.03   BNJYMFAWZKZPKJ-BOPFTXTBSA-N  
Q6A  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1)/C=C(/C(C)=O)C(=O)Nc2ccc(cc2)[S](N)(=O)=O"  
Q6A  SMILES            CACTVS                3.385  "COc1ccc(cc1)C=C(C(C)=O)C(=O)Nc2ccc(cc2)[S](N)(=O)=O"  
Q6A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)/C(=C/c1ccc(cc1)OC)/C(=O)Nc2ccc(cc2)S(=O)(=O)N"  
Q6A  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)C(=Cc1ccc(cc1)OC)C(=O)Nc2ccc(cc2)S(=O)(=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
Q6A  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide"  
Q6A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{Z})-2-[(4-methoxyphenyl)methylidene]-3-oxidanylidene-~{N}-(4-sulfamoylphenyl)butanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q6A  "Create component"  2019-09-24  RCSB  
Q6A  "Initial release"   2020-08-05  RCSB  
##
