data_QRY
#

_chem_comp.id                                   QRY
_chem_comp.name                                 "4-(2-{[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H23 N3 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-13
_chem_comp.pdbx_modified_date                   2020-03-27
_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                       433.523
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QRY
_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       6V8B
_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
QRY  C4   C1   C  0  1  Y  N  N  33.595  11.274  -19.046  -3.065   0.444   1.111  C4   QRY   1  
QRY  C14  C2   C  0  1  Y  N  N  34.697   7.176  -11.015   7.372   1.975   1.034  C14  QRY   2  
QRY  C5   C3   C  0  1  N  N  N  32.731  10.138  -19.543  -1.688   0.414   1.723  C5   QRY   3  
QRY  C6   C4   C  0  1  N  N  N  31.832   9.580  -18.437  -0.655   0.100   0.639  C6   QRY   4  
QRY  C11  C5   C  0  1  Y  N  N  32.034   6.911  -11.651   6.060   1.126  -1.265  C11  QRY   5  
QRY  C7   C6   C  0  1  N  N  R  31.770   9.059  -15.993   1.707  -0.230   0.222  C7   QRY   6  
QRY  C8   C7   C  0  1  N  N  N  32.656   8.676  -14.808   3.035   0.328   0.666  C8   QRY   7  
QRY  C9   C8   C  0  1  Y  N  N  32.098   7.969  -13.678   4.063   0.551  -0.284  C9   QRY   8  
QRY  C10  C9   C  0  1  Y  N  N  30.815   7.541  -13.404   4.003   0.312  -1.640  C10  QRY   9  
QRY  C12  C10  C  0  1  Y  N  N  32.481   6.386  -10.443   7.366   1.599  -1.339  C12  QRY  10  
QRY  C13  C11  C  0  1  Y  N  N  33.819   6.531  -10.145   8.013   2.014  -0.195  C13  QRY  11  
QRY  N1   N1   N  0  1  N  N  N  35.269  15.887  -17.021  -8.271   0.878   0.488  N1   QRY  12  
QRY  N2   N2   N  0  1  N  N  N  32.578   9.263  -17.207   0.687   0.070   1.235  N2   QRY  13  
QRY  C3   C12  C  0  1  Y  N  N  33.033  12.371  -18.414  -3.821  -0.712   1.051  C3   QRY  14  
QRY  N3   N3   N  0  1  Y  N  N  30.771   6.918  -12.205   5.174   0.654  -2.212  N3   QRY  15  
QRY  S1   S1   S  0  1  N  N  N  36.202  14.681  -17.518  -7.201   0.536  -0.728  S1   QRY  16  
QRY  O1   O1   O  0  1  N  N  N  36.962  15.170  -18.629  -7.482  -0.792  -1.149  O1   QRY  17  
QRY  O2   O2   O  0  1  N  N  N  36.901  14.185  -16.371  -7.223   1.651  -1.608  O2   QRY  18  
QRY  C1   C13  C  0  1  Y  N  N  35.186  13.361  -18.112  -5.591   0.500  -0.012  C1   QRY  19  
QRY  C2   C14  C  0  1  Y  N  N  33.814  13.411  -17.946  -5.083  -0.684   0.489  C2   QRY  20  
QRY  O3   O3   O  0  1  N  N  N  33.832   8.970  -14.814   3.224   0.585   1.837  O3   QRY  21  
QRY  C15  C15  C  0  1  Y  N  N  34.255   7.694  -12.211   6.076   1.515   1.127  C15  QRY  22  
QRY  C16  C16  C  0  1  Y  N  N  32.902   7.566  -12.548   5.412   1.088  -0.020  C16  QRY  23  
QRY  C17  C17  C  0  1  Y  N  N  30.975  10.313  -15.654   1.821  -1.722   0.049  C17  QRY  24  
QRY  C18  C18  C  0  1  Y  N  N  29.600  10.347  -15.819   1.756  -2.553   1.153  C18  QRY  25  
QRY  C19  C19  C  0  1  Y  N  N  28.878  11.494  -15.527   1.860  -3.922   0.995  C19  QRY  26  
QRY  C20  C20  C  0  1  Y  N  N  29.525  12.619  -15.075   2.030  -4.461  -0.267  C20  QRY  27  
QRY  C21  C21  C  0  1  Y  N  N  30.889  12.599  -14.908   2.095  -3.631  -1.370  C21  QRY  28  
QRY  C22  C22  C  0  1  Y  N  N  31.615  11.453  -15.194   1.986  -2.262  -1.212  C22  QRY  29  
QRY  C23  C23  C  0  1  Y  N  N  34.971  11.246  -19.202  -3.575   1.629   0.614  C23  QRY  30  
QRY  C24  C24  C  0  1  Y  N  N  35.769  12.275  -18.740  -4.840   1.658   0.058  C24  QRY  31  
QRY  H1   H1   H  0  1  N  N  N  35.739   7.270  -10.747   7.891   2.303   1.922  H1   QRY  32  
QRY  H2   H2   H  0  1  N  N  N  32.098  10.505  -20.364  -1.466   1.384   2.166  H2   QRY  33  
QRY  H3   H3   H  0  1  N  N  N  33.381   9.332  -19.913  -1.651  -0.356   2.494  H3   QRY  34  
QRY  H4   H4   H  0  1  N  N  N  31.061  10.328  -18.199  -0.877  -0.871   0.196  H4   QRY  35  
QRY  H5   H5   H  0  1  N  N  N  31.351   8.661  -18.804  -0.693   0.868  -0.133  H5   QRY  36  
QRY  H6   H6   H  0  1  N  N  N  31.060   8.238  -16.171   1.421   0.225  -0.727  H6   QRY  37  
QRY  H7   H7   H  0  1  N  N  N  29.966   7.684  -14.056   3.147  -0.085  -2.165  H7   QRY  38  
QRY  H8   H8   H  0  1  N  N  N  31.806   5.884   -9.765   7.872   1.642  -2.292  H8   QRY  39  
QRY  H9   H9   H  0  1  N  N  N  34.197   6.135   -9.214   9.030   2.373  -0.256  H9   QRY  40  
QRY  H10  H10  H  0  1  N  N  N  34.719  15.585  -16.242  -8.671   0.157   0.999  H10  QRY  41  
QRY  H11  H11  H  0  1  N  N  N  35.841  16.659  -16.745  -8.498   1.799   0.690  H11  QRY  42  
QRY  H12  H12  H  0  1  N  N  N  33.098   8.425  -17.372   0.891   0.937   1.709  H12  QRY  43  
QRY  H14  H14  H  0  1  N  N  N  31.962  12.415  -18.284  -3.424  -1.637   1.442  H14  QRY  44  
QRY  H15  H15  H  0  1  N  N  N  29.953   6.525  -11.786   5.369   0.575  -3.159  H15  QRY  45  
QRY  H16  H16  H  0  1  N  N  N  33.356  14.257  -17.454  -5.674  -1.587   0.442  H16  QRY  46  
QRY  H17  H17  H  0  1  N  N  N  34.942   8.192  -12.880   5.577   1.486   2.084  H17  QRY  47  
QRY  H18  H18  H  0  1  N  N  N  29.084   9.469  -16.179   1.623  -2.131   2.138  H18  QRY  48  
QRY  H19  H19  H  0  1  N  N  N  27.806  11.503  -15.655   1.810  -4.570   1.857  H19  QRY  49  
QRY  H20  H20  H  0  1  N  N  N  28.964  13.515  -14.852   2.112  -5.531  -0.390  H20  QRY  50  
QRY  H21  H21  H  0  1  N  N  N  31.399  13.482  -14.552   2.227  -4.052  -2.356  H21  QRY  51  
QRY  H22  H22  H  0  1  N  N  N  32.686  11.449  -15.057   2.032  -1.614  -2.075  H22  QRY  52  
QRY  H23  H23  H  0  1  N  N  N  35.430  10.402  -19.695  -2.985   2.533   0.662  H23  QRY  53  
QRY  H24  H24  H  0  1  N  N  N  36.840  12.232  -18.868  -5.238   2.585  -0.329  H24  QRY  54  
#   #
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
QRY  C5   C4   SING  N  N   1  
QRY  C5   C6   SING  N  N   2  
QRY  C23  C4   DOUB  Y  N   3  
QRY  C23  C24  SING  Y  N   4  
QRY  C4   C3   SING  Y  N   5  
QRY  C24  C1   DOUB  Y  N   6  
QRY  O1   S1   DOUB  N  N   7  
QRY  C6   N2   SING  N  N   8  
QRY  C3   C2   DOUB  Y  N   9  
QRY  C1   C2   SING  Y  N  10  
QRY  C1   S1   SING  N  N  11  
QRY  S1   N1   SING  N  N  12  
QRY  S1   O2   DOUB  N  N  13  
QRY  N2   C7   SING  N  N  14  
QRY  C7   C17  SING  N  N  15  
QRY  C7   C8   SING  N  N  16  
QRY  C18  C17  DOUB  Y  N  17  
QRY  C18  C19  SING  Y  N  18  
QRY  C17  C22  SING  Y  N  19  
QRY  C19  C20  DOUB  Y  N  20  
QRY  C22  C21  DOUB  Y  N  21  
QRY  C20  C21  SING  Y  N  22  
QRY  O3   C8   DOUB  N  N  23  
QRY  C8   C9   SING  N  N  24  
QRY  C9   C10  DOUB  Y  N  25  
QRY  C9   C16  SING  Y  N  26  
QRY  C10  N3   SING  Y  N  27  
QRY  C16  C15  DOUB  Y  N  28  
QRY  C16  C11  SING  Y  N  29  
QRY  C15  C14  SING  Y  N  30  
QRY  N3   C11  SING  Y  N  31  
QRY  C11  C12  DOUB  Y  N  32  
QRY  C14  C13  DOUB  Y  N  33  
QRY  C12  C13  SING  Y  N  34  
QRY  C14  H1   SING  N  N  35  
QRY  C5   H2   SING  N  N  36  
QRY  C5   H3   SING  N  N  37  
QRY  C6   H4   SING  N  N  38  
QRY  C6   H5   SING  N  N  39  
QRY  C7   H6   SING  N  N  40  
QRY  C10  H7   SING  N  N  41  
QRY  C12  H8   SING  N  N  42  
QRY  C13  H9   SING  N  N  43  
QRY  N1   H10  SING  N  N  44  
QRY  N1   H11  SING  N  N  45  
QRY  N2   H12  SING  N  N  46  
QRY  C3   H14  SING  N  N  47  
QRY  N3   H15  SING  N  N  48  
QRY  C2   H16  SING  N  N  49  
QRY  C15  H17  SING  N  N  50  
QRY  C18  H18  SING  N  N  51  
QRY  C19  H19  SING  N  N  52  
QRY  C20  H20  SING  N  N  53  
QRY  C21  H21  SING  N  N  54  
QRY  C22  H22  SING  N  N  55  
QRY  C23  H23  SING  N  N  56  
QRY  C24  H24  SING  N  N  57  
#   #
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
QRY  SMILES            ACDLabs               12.01  "c1(ccc(S(N)(=O)=O)cc1)CCNC(c2ccccc2)C(c4cnc3ccccc34)=O"  
QRY  InChI             InChI                 1.03   "InChI=1S/C24H23N3O3S/c25-31(29,30)19-12-10-17(11-13-19)14-15-26-23(18-6-2-1-3-7-18)24(28)21-16-27-22-9-5-4-8-20(21)22/h1-13,16,23,26-27H,14-15H2,(H2,25,29,30)/t23-/m1/s1"  
QRY  InChIKey          InChI                 1.03   GLJNFDHGTNKTJR-HSZRJFAPSA-N  
QRY  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(CCN[C@@H](C(=O)c2c[nH]c3ccccc23)c4ccccc4)cc1"  
QRY  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(CCN[CH](C(=O)c2c[nH]c3ccccc23)c4ccccc4)cc1"  
QRY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)[C@H](C(=O)c2c[nH]c3c2cccc3)NCCc4ccc(cc4)S(=O)(=O)N"  
QRY  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(C(=O)c2c[nH]c3c2cccc3)NCCc4ccc(cc4)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
QRY  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(2-{[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide"  
QRY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[2-[[(1~{R})-2-(1~{H}-indol-3-yl)-2-oxidanylidene-1-phenyl-ethyl]amino]ethyl]benzenesulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QRY  "Create component"  2019-12-13  RCSB  
QRY  "Initial release"   2020-04-01  RCSB  
##
