data_GOF
#

_chem_comp.id                                   GOF
_chem_comp.name                                 "N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H21 N3 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-15
_chem_comp.pdbx_modified_date                   2021-01-22
_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                       487.527
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GOF
_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       7D1C
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
GOF  C13  C1   C  0  1  Y  N  N   -7.065  16.454  -30.656   3.390   3.239   0.696  C13  GOF   1  
GOF  C15  C2   C  0  1  Y  N  N   -7.550  16.862  -33.006   1.865   4.944  -0.022  C15  GOF   2  
GOF  C17  C3   C  0  1  N  N  N   -8.220  17.419  -35.247   2.220   7.150   0.790  C17  GOF   3  
GOF  C22  C4   C  0  1  Y  N  N   -7.172  22.730  -29.768  -1.194  -1.179   0.794  C22  GOF   4  
GOF  C24  C5   C  0  1  Y  N  N   -7.484  25.042  -30.504  -3.223  -2.275   1.466  C24  GOF   5  
GOF  C26  C6   C  0  1  N  N  N   -9.138  25.858  -32.089  -5.444  -1.306   0.889  C26  GOF   6  
GOF  C28  C7   C  0  1  Y  N  N   -7.126  26.951  -33.197  -7.492  -0.058   0.214  C28  GOF   7  
GOF  C02  C8   C  0  1  N  N  N   -6.451  21.671  -29.029   0.285  -1.135   0.761  C02  GOF   8  
GOF  C04  C9   C  0  1  Y  N  N   -5.944  19.248  -28.476   2.303  -0.126   0.022  C04  GOF   9  
GOF  C05  C10  C  0  1  Y  N  N   -5.222  19.109  -27.314   3.107  -1.241  -0.026  C05  GOF  10  
GOF  C06  C11  C  0  1  N  N  N   -4.864  19.838  -26.056   2.915  -2.749   0.021  C06  GOF  11  
GOF  C08  C12  C  0  1  N  N  N   -3.857  17.478  -26.056   5.459  -1.922  -0.217  C08  GOF  12  
GOF  C09  C13  C  0  1  Y  N  N   -4.646  17.785  -27.288   4.419  -0.814  -0.149  C09  GOF  13  
GOF  C12  C14  C  0  1  Y  N  N   -6.346  17.654  -30.498   2.692   2.302  -0.053  C12  GOF  14  
GOF  C14  C15  C  0  1  Y  N  N   -7.645  16.054  -31.881   2.977   4.557   0.711  C14  GOF  15  
GOF  C18  C16  C  0  1  Y  N  N   -6.860  18.076  -32.900   1.174   4.010  -0.780  C18  GOF  16  
GOF  C19  C17  C  0  1  Y  N  N   -6.281  18.464  -31.659   1.583   2.691  -0.791  C19  GOF  17  
GOF  C23  C18  C  0  1  Y  N  N   -6.806  24.071  -29.746  -1.846  -2.234   1.434  C23  GOF  18  
GOF  C25  C19  C  0  1  Y  N  N   -8.559  24.715  -31.342  -3.966  -1.262   0.856  C25  GOF  19  
GOF  C27  C20  C  0  1  Y  N  N   -8.392  27.074  -32.590  -6.228  -0.556  -0.113  C27  GOF  20  
GOF  C29  C21  C  0  1  Y  N  N   -6.393  28.053  -33.663  -8.220   0.637  -0.729  C29  GOF  21  
GOF  C30  C22  C  0  1  Y  N  N   -6.916  29.340  -33.528  -7.702   0.842  -1.995  C30  GOF  22  
GOF  C31  C23  C  0  1  Y  N  N   -8.169  29.498  -32.924  -6.451   0.352  -2.326  C31  GOF  23  
GOF  C32  C24  C  0  1  Y  N  N   -8.894  28.378  -32.459  -5.709  -0.341  -1.392  C32  GOF  24  
GOF  C34  C25  C  0  1  Y  N  N   -8.899  23.366  -31.402  -3.313  -0.201   0.225  C34  GOF  25  
GOF  C35  C26  C  0  1  Y  N  N   -8.221  22.396  -30.643  -1.936  -0.163   0.189  C35  GOF  26  
GOF  N03  N1   N  0  1  N  N  N   -6.649  20.302  -29.052   0.915  -0.116   0.142  N03  GOF  27  
GOF  N10  N2   N  0  1  Y  N  N   -5.000  17.124  -28.445   4.425   0.510  -0.176  N10  GOF  28  
GOF  N11  N3   N  0  1  Y  N  N   -5.779  18.041  -29.195   3.108   0.962  -0.064  N11  GOF  29  
GOF  O01  O1   O  0  1  N  N  N   -5.467  22.046  -28.320   0.931  -2.017   1.291  O01  GOF  30  
GOF  O16  O2   O  0  1  N  N  N   -8.127  16.463  -34.219   1.462   6.242  -0.012  O16  GOF  31  
GOF  O20  O3   O  0  1  N  N  N   -5.560  18.112  -24.213   4.391  -3.529  -2.064  O20  GOF  32  
GOF  O21  O4   O  0  1  N  N  N   -3.358  19.109  -24.067   4.917  -4.514   0.133  O21  GOF  33  
GOF  O33  O5   O  0  1  N  N  N  -10.389  25.766  -32.354  -6.014  -1.959   1.741  O33  GOF  34  
GOF  S07  S1   S  0  1  N  N  N   -4.424  18.642  -24.888   4.485  -3.410  -0.651  S07  GOF  35  
GOF  H1   H1   H  0  1  N  N  N   -7.179  15.807  -29.799   4.253   2.937   1.271  H1   GOF  36  
GOF  H2   H2   H  0  1  N  N  N   -8.691  16.963  -36.131   3.253   7.167   0.443  H2   GOF  37  
GOF  H3   H3   H  0  1  N  N  N   -8.829  18.268  -34.904   1.793   8.150   0.710  H3   GOF  38  
GOF  H4   H4   H  0  1  N  N  N   -7.212  17.773  -35.510   2.192   6.826   1.831  H4   GOF  39  
GOF  H5   H5   H  0  1  N  N  N   -7.166  26.072  -30.438  -3.728  -3.092   1.961  H5   GOF  40  
GOF  H6   H6   H  0  1  N  N  N   -6.701  25.964  -33.308  -7.899  -0.221   1.201  H6   GOF  41  
GOF  H7   H7   H  0  1  N  N  N   -4.018  20.516  -26.240   2.767  -3.084   1.047  H7   GOF  42  
GOF  H8   H8   H  0  1  N  N  N   -5.727  20.418  -25.697   2.075  -3.047  -0.606  H8   GOF  43  
GOF  H9   H9   H  0  1  N  N  N   -4.053  16.452  -25.712   6.196  -1.707  -0.991  H9   GOF  44  
GOF  H10  H10  H  0  1  N  N  N   -2.780  17.603  -26.241   5.946  -2.052   0.749  H10  GOF  45  
GOF  H11  H11  H  0  1  N  N  N   -8.167  15.111  -31.943   3.520   5.286   1.294  H11  GOF  46  
GOF  H12  H12  H  0  1  N  N  N   -6.767  18.720  -33.762   0.308   4.311  -1.351  H12  GOF  47  
GOF  H13  H13  H  0  1  N  N  N   -5.771  19.414  -31.600   1.045   1.964  -1.381  H13  GOF  48  
GOF  H14  H14  H  0  1  N  N  N   -5.975  24.376  -29.127  -1.272  -3.018   1.906  H14  GOF  49  
GOF  H15  H15  H  0  1  N  N  N   -5.428  27.906  -34.124  -9.197   1.023  -0.477  H15  GOF  50  
GOF  H16  H16  H  0  1  N  N  N   -6.364  30.198  -33.883  -8.277   1.387  -2.730  H16  GOF  51  
GOF  H17  H17  H  0  1  N  N  N   -8.586  30.488  -32.812  -6.053   0.514  -3.317  H17  GOF  52  
GOF  H18  H18  H  0  1  N  N  N   -9.856  28.529  -31.992  -4.733  -0.723  -1.651  H18  GOF  53  
GOF  H19  H19  H  0  1  N  N  N   -9.706  23.056  -32.050  -3.887   0.587  -0.239  H19  GOF  54  
GOF  H20  H20  H  0  1  N  N  N   -8.515  21.361  -30.735  -1.431   0.653  -0.306  H20  GOF  55  
GOF  H21  H21  H  0  1  N  N  N   -7.448  20.016  -29.581   0.402   0.624  -0.219  H21  GOF  56  
#   #
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
GOF  C17  O16  SING  N  N   1  
GOF  O16  C15  SING  N  N   2  
GOF  C29  C30  DOUB  Y  N   3  
GOF  C29  C28  SING  Y  N   4  
GOF  C30  C31  SING  Y  N   5  
GOF  C28  C27  DOUB  Y  N   6  
GOF  C15  C18  DOUB  Y  N   7  
GOF  C15  C14  SING  Y  N   8  
GOF  C31  C32  DOUB  Y  N   9  
GOF  C18  C19  SING  Y  N  10  
GOF  C27  C32  SING  Y  N  11  
GOF  C27  C26  SING  N  N  12  
GOF  O33  C26  DOUB  N  N  13  
GOF  C26  C25  SING  N  N  14  
GOF  C14  C13  DOUB  Y  N  15  
GOF  C19  C12  DOUB  Y  N  16  
GOF  C34  C25  DOUB  Y  N  17  
GOF  C34  C35  SING  Y  N  18  
GOF  C25  C24  SING  Y  N  19  
GOF  C13  C12  SING  Y  N  20  
GOF  C35  C22  DOUB  Y  N  21  
GOF  C24  C23  DOUB  Y  N  22  
GOF  C12  N11  SING  N  N  23  
GOF  C22  C23  SING  Y  N  24  
GOF  C22  C02  SING  N  N  25  
GOF  N11  C04  SING  Y  N  26  
GOF  N11  N10  SING  Y  N  27  
GOF  N03  C02  SING  N  N  28  
GOF  N03  C04  SING  N  N  29  
GOF  C02  O01  DOUB  N  N  30  
GOF  C04  C05  DOUB  Y  N  31  
GOF  N10  C09  DOUB  Y  N  32  
GOF  C05  C09  SING  Y  N  33  
GOF  C05  C06  SING  N  N  34  
GOF  C09  C08  SING  N  N  35  
GOF  C06  S07  SING  N  N  36  
GOF  C08  S07  SING  N  N  37  
GOF  S07  O20  DOUB  N  N  38  
GOF  S07  O21  DOUB  N  N  39  
GOF  C13  H1   SING  N  N  40  
GOF  C17  H2   SING  N  N  41  
GOF  C17  H3   SING  N  N  42  
GOF  C17  H4   SING  N  N  43  
GOF  C24  H5   SING  N  N  44  
GOF  C28  H6   SING  N  N  45  
GOF  C06  H7   SING  N  N  46  
GOF  C06  H8   SING  N  N  47  
GOF  C08  H9   SING  N  N  48  
GOF  C08  H10  SING  N  N  49  
GOF  C14  H11  SING  N  N  50  
GOF  C18  H12  SING  N  N  51  
GOF  C19  H13  SING  N  N  52  
GOF  C23  H14  SING  N  N  53  
GOF  C29  H15  SING  N  N  54  
GOF  C30  H16  SING  N  N  55  
GOF  C31  H17  SING  N  N  56  
GOF  C32  H18  SING  N  N  57  
GOF  C34  H19  SING  N  N  58  
GOF  C35  H20  SING  N  N  59  
GOF  N03  H21  SING  N  N  60  
#   #
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
GOF  InChI             InChI                 1.03   "InChI=1S/C26H21N3O5S/c1-34-21-13-11-20(12-14-21)29-25(22-15-35(32,33)16-23(22)28-29)27-26(31)19-9-7-18(8-10-19)24(30)17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H,27,31)"  
GOF  InChIKey          InChI                 1.03   FETYBXQBGAFWOV-UHFFFAOYSA-N  
GOF  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5"  
GOF  SMILES            CACTVS                3.385  "COc1ccc(cc1)n2nc3C[S](=O)(=O)Cc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5"  
GOF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)n2c(c3c(n2)CS(=O)(=O)C3)NC(=O)c4ccc(cc4)C(=O)c5ccccc5"  
GOF  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)n2c(c3c(n2)CS(=O)(=O)C3)NC(=O)c4ccc(cc4)C(=O)c5ccccc5"  
#
_pdbx_chem_comp_identifier.comp_id          GOF
_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       "~{N}-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(phenylcarbonyl)benzamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GOF  "Create component"  2020-09-15  PDBJ  
GOF  "Initial release"   2021-01-27  RCSB  
##
