data_QZY
#

_chem_comp.id                                   QZY
_chem_comp.name                                 "3-{[benzyl(ethyl)carbamoyl]amino}-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H24 N2 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-20
_chem_comp.pdbx_modified_date                   2020-10-02
_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                       472.555
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QZY
_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       6VJS
_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
QZY  C13  C1   C  0  1  Y  N  N  -82.436  26.553  32.181  -7.707  -1.477  -0.675  C13  QZY   1  
QZY  C15  C2   C  0  1  Y  N  N  -81.685  28.595  33.185  -7.544  -2.911   1.235  C15  QZY   2  
QZY  C17  C3   C  0  1  Y  N  N  -83.957  27.904  33.458  -5.766  -1.386   0.738  C17  QZY   3  
QZY  C01  C4   C  0  1  Y  N  N  -88.611  27.495  25.496   1.396   2.960   0.611  C01  QZY   4  
QZY  C02  C5   C  0  1  Y  N  N  -87.474  26.757  24.972   1.575   1.735   0.011  C02  QZY   5  
QZY  C04  C6   C  0  1  Y  N  N  -87.170  26.749  27.412  -0.729   1.795  -0.059  C04  QZY   6  
QZY  C05  C7   C  0  1  N  N  N  -89.735  28.117  24.668   2.434   3.803   1.067  C05  QZY   7  
QZY  C06  C8   C  0  1  Y  N  N  -86.539  26.492  28.770  -2.101   1.331  -0.349  C06  QZY   8  
QZY  C08  C9   C  0  1  Y  N  N  -85.554  25.003  30.358  -4.475   1.688  -0.275  C08  QZY   9  
QZY  C11  C10  C  0  1  Y  N  N  -86.310  27.552  29.622  -2.306   0.094  -0.965  C11  QZY  10  
QZY  C12  C11  C  0  1  Y  N  N  -83.705  26.773  32.694  -6.466  -0.935  -0.373  C12  QZY  11  
QZY  C14  C12  C  0  1  Y  N  N  -81.424  27.466  32.425  -8.243  -2.464   0.129  C14  QZY  12  
QZY  C16  C13  C  0  1  Y  N  N  -82.953  28.826  33.702  -6.307  -2.373   1.538  C16  QZY  13  
QZY  C03  C14  C  0  1  Y  N  N  -86.561  26.301  26.186   0.409   1.105  -0.352  C03  QZY  14  
QZY  C07  C15  C  0  1  Y  N  N  -86.153  25.214  29.128  -3.196   2.125  -0.003  C07  QZY  15  
QZY  C09  C16  C  0  1  Y  N  N  -85.333  26.066  31.216  -4.675   0.460  -0.892  C09  QZY  16  
QZY  C10  C17  C  0  1  Y  N  N  -85.710  27.342  30.846  -3.588  -0.335  -1.233  C10  QZY  17  
QZY  C18  C18  C  0  1  N  N  N  -85.871  27.023  23.165   2.944  -0.080  -0.679  C18  QZY  18  
QZY  C19  C19  C  0  1  N  N  N  -84.114  27.389  21.407   5.351   0.256  -0.858  C19  QZY  19  
QZY  C20  C20  C  0  1  N  N  N  -86.158  26.018  20.884   4.271  -1.943  -1.519  C20  QZY  20  
QZY  C21  C21  C  0  1  Y  N  N  -85.545  24.632  20.685   4.477  -2.892  -0.366  C21  QZY  21  
QZY  C22  C22  C  0  1  Y  N  N  -85.309  24.150  19.409   5.757  -3.185   0.068  C22  QZY  22  
QZY  C23  C23  C  0  1  Y  N  N  -84.756  22.894  19.227   5.946  -4.056   1.124  C23  QZY  23  
QZY  C24  C24  C  0  1  Y  N  N  -84.434  22.118  20.325   4.856  -4.634   1.747  C24  QZY  24  
QZY  C25  C25  C  0  1  Y  N  N  -84.666  22.599  21.602   3.576  -4.341   1.314  C25  QZY  25  
QZY  C26  C26  C  0  1  Y  N  N  -85.222  23.855  21.782   3.387  -3.466   0.260  C26  QZY  26  
QZY  C28  C27  C  0  1  N  N  N  -82.946  26.944  22.286   5.599   1.033  -2.152  C28  QZY  27  
QZY  N01  N1   N  0  1  N  N  N  -87.136  26.464  23.598   2.836   1.179  -0.210  N01  QZY  28  
QZY  N02  N2   N  0  1  N  N  N  -85.378  26.807  21.819   4.154  -0.575  -1.009  N02  QZY  29  
QZY  O01  O1   O  0  1  N  N  N  -90.860  28.156  25.232   2.138   4.990   1.637  O01  QZY  30  
QZY  O02  O2   O  0  1  N  N  N  -89.396  28.515  23.521   3.595   3.458   0.947  O02  QZY  31  
QZY  O03  O3   O  0  1  N  N  N  -84.731  25.848  32.458  -5.936   0.035  -1.163  O03  QZY  32  
QZY  O04  O4   O  0  1  N  N  N  -85.240  27.669  23.933   1.950  -0.770  -0.804  O04  QZY  33  
QZY  S01  S1   S  0  1  Y  N  N  -88.473  27.525  27.053  -0.322   3.320   0.715  S01  QZY  34  
QZY  H1   H1   H  0  1  N  N  N  -82.237  25.670  31.592  -8.255  -1.125  -1.537  H1   QZY  35  
QZY  H2   H2   H  0  1  N  N  N  -80.893  29.304  33.377  -7.965  -3.683   1.863  H2   QZY  36  
QZY  H3   H3   H  0  1  N  N  N  -84.944  28.066  33.865  -4.800  -0.966   0.975  H3   QZY  37  
QZY  H4   H4   H  0  1  N  N  N  -85.258  24.006  30.649  -5.322   2.304  -0.012  H4   QZY  38  
QZY  H5   H5   H  0  1  N  N  N  -86.602  28.550  29.330  -1.462  -0.524  -1.230  H5   QZY  39  
QZY  H6   H6   H  0  1  N  N  N  -80.435  27.299  32.025  -9.209  -2.886  -0.106  H6   QZY  40  
QZY  H7   H7   H  0  1  N  N  N  -83.153  29.712  34.286  -5.763  -2.725   2.403  H7   QZY  41  
QZY  H8   H8   H  0  1  N  N  N  -85.637  25.747  26.107   0.395   0.137  -0.832  H8   QZY  42  
QZY  H9   H9   H  0  1  N  N  N  -86.317  24.387  28.454  -3.042   3.080   0.478  H9   QZY  43  
QZY  H10  H10  H  0  1  N  N  N  -85.535  28.173  31.513  -3.747  -1.292  -1.709  H10  QZY  44  
QZY  H11  H11  H  0  1  N  N  N  -83.909  27.087  20.369   6.210  -0.380  -0.645  H11  QZY  45  
QZY  H12  H12  H  0  1  N  N  N  -84.197  28.485  21.460   5.205   0.957  -0.036  H12  QZY  46  
QZY  H13  H13  H  0  1  N  N  N  -86.191  26.538  19.915   5.121  -2.006  -2.198  H13  QZY  47  
QZY  H14  H14  H  0  1  N  N  N  -87.180  25.906  21.275   3.359  -2.212  -2.052  H14  QZY  48  
QZY  H15  H15  H  0  1  N  N  N  -85.558  24.757  18.551   6.609  -2.733  -0.419  H15  QZY  49  
QZY  H16  H16  H  0  1  N  N  N  -84.576  22.521  18.229   6.946  -4.285   1.463  H16  QZY  50  
QZY  H17  H17  H  0  1  N  N  N  -84.002  21.138  20.187   5.003  -5.315   2.572  H17  QZY  51  
QZY  H18  H18  H  0  1  N  N  N  -84.413  21.994  22.460   2.724  -4.793   1.800  H18  QZY  52  
QZY  H19  H19  H  0  1  N  N  N  -85.403  24.227  22.779   2.387  -3.234  -0.076  H19  QZY  53  
QZY  H20  H20  H  0  1  N  N  N  -82.018  27.414  21.929   6.490   1.651  -2.040  H20  QZY  54  
QZY  H21  H21  H  0  1  N  N  N  -83.134  27.248  23.326   5.744   0.332  -2.974  H21  QZY  55  
QZY  H22  H22  H  0  1  N  N  N  -82.846  25.850  22.236   4.740   1.669  -2.365  H22  QZY  56  
QZY  H23  H23  H  0  1  N  N  N  -87.724  25.922  22.998   3.634   1.698  -0.026  H23  QZY  57  
QZY  H24  H24  H  0  1  N  N  N  -91.494  28.556  24.648   2.913   5.496   1.918  H24  QZY  58  
#   #
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
QZY  C23  C22  DOUB  Y  N   1  
QZY  C23  C24  SING  Y  N   2  
QZY  C22  C21  SING  Y  N   3  
QZY  C24  C25  DOUB  Y  N   4  
QZY  C21  C20  SING  N  N   5  
QZY  C21  C26  DOUB  Y  N   6  
QZY  C20  N02  SING  N  N   7  
QZY  C19  N02  SING  N  N   8  
QZY  C19  C28  SING  N  N   9  
QZY  C25  C26  SING  Y  N  10  
QZY  N02  C18  SING  N  N  11  
QZY  C18  N01  SING  N  N  12  
QZY  C18  O04  DOUB  N  N  13  
QZY  O02  C05  DOUB  N  N  14  
QZY  N01  C02  SING  N  N  15  
QZY  C05  O01  SING  N  N  16  
QZY  C05  C01  SING  N  N  17  
QZY  C02  C01  DOUB  Y  N  18  
QZY  C02  C03  SING  Y  N  19  
QZY  C01  S01  SING  Y  N  20  
QZY  C03  C04  DOUB  Y  N  21  
QZY  S01  C04  SING  Y  N  22  
QZY  C04  C06  SING  N  N  23  
QZY  C06  C07  DOUB  Y  N  24  
QZY  C06  C11  SING  Y  N  25  
QZY  C07  C08  SING  Y  N  26  
QZY  C11  C10  DOUB  Y  N  27  
QZY  C08  C09  DOUB  Y  N  28  
QZY  C10  C09  SING  Y  N  29  
QZY  C09  O03  SING  N  N  30  
QZY  C13  C14  DOUB  Y  N  31  
QZY  C13  C12  SING  Y  N  32  
QZY  C14  C15  SING  Y  N  33  
QZY  O03  C12  SING  N  N  34  
QZY  C12  C17  DOUB  Y  N  35  
QZY  C15  C16  DOUB  Y  N  36  
QZY  C17  C16  SING  Y  N  37  
QZY  C13  H1   SING  N  N  38  
QZY  C15  H2   SING  N  N  39  
QZY  C17  H3   SING  N  N  40  
QZY  C08  H4   SING  N  N  41  
QZY  C11  H5   SING  N  N  42  
QZY  C14  H6   SING  N  N  43  
QZY  C16  H7   SING  N  N  44  
QZY  C03  H8   SING  N  N  45  
QZY  C07  H9   SING  N  N  46  
QZY  C10  H10  SING  N  N  47  
QZY  C19  H11  SING  N  N  48  
QZY  C19  H12  SING  N  N  49  
QZY  C20  H13  SING  N  N  50  
QZY  C20  H14  SING  N  N  51  
QZY  C22  H15  SING  N  N  52  
QZY  C23  H16  SING  N  N  53  
QZY  C24  H17  SING  N  N  54  
QZY  C25  H18  SING  N  N  55  
QZY  C26  H19  SING  N  N  56  
QZY  C28  H20  SING  N  N  57  
QZY  C28  H21  SING  N  N  58  
QZY  C28  H22  SING  N  N  59  
QZY  N01  H23  SING  N  N  60  
QZY  O01  H24  SING  N  N  61  
#   #
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
QZY  SMILES            ACDLabs               12.01  "c1ccccc1Oc4ccc(c2cc(c(s2)C(O)=O)NC(=O)N(CC)Cc3ccccc3)cc4"  
QZY  InChI             InChI                 1.03   "InChI=1S/C27H24N2O4S/c1-2-29(18-19-9-5-3-6-10-19)27(32)28-23-17-24(34-25(23)26(30)31)20-13-15-22(16-14-20)33-21-11-7-4-8-12-21/h3-17H,2,18H2,1H3,(H,28,32)(H,30,31)"  
QZY  InChIKey          InChI                 1.03   QMFIMKMXDIPTKO-UHFFFAOYSA-N  
QZY  SMILES_CANONICAL  CACTVS                3.385  "CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(O)=O)c3ccc(Oc4ccccc4)cc3"  
QZY  SMILES            CACTVS                3.385  "CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(O)=O)c3ccc(Oc4ccccc4)cc3"  
QZY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Oc4ccccc4"  
QZY  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Oc4ccccc4"  
#   #
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
QZY  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-{[benzyl(ethyl)carbamoyl]amino}-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid"  
QZY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[[ethyl-(phenylmethyl)carbamoyl]amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QZY  "Create component"  2020-01-20  RCSB  
QZY  "Initial release"   2020-10-07  RCSB  
##
