data_UG7
#

_chem_comp.id                                   UG7
_chem_comp.name                                 "N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H28 F3 N5 O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-17
_chem_comp.pdbx_modified_date                   2021-04-02
_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                       579.657
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UG7
_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       6WZW
_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
UG7  CAA  C1   C  0  1  Y  N  N   5.644  -3.267   9.281  -1.343   5.466   1.844  CAA  UG7   1  
UG7  CAB  C2   C  0  1  Y  N  N   5.855  -2.088   8.565  -0.637   4.328   1.507  CAB  UG7   2  
UG7  CAC  C3   C  0  1  Y  N  N   6.524  -0.999   9.104  -1.149   3.438   0.563  CAC  UG7   3  
UG7  CAD  C4   C  0  1  Y  N  N   6.971  -1.148  10.432  -2.376   3.698  -0.041  CAD  UG7   4  
UG7  CAE  C5   C  0  1  Y  N  N   6.770  -2.324  11.185  -3.086   4.848   0.303  CAE  UG7   5  
UG7  CAF  C6   C  0  1  Y  N  N   6.102  -3.386  10.589  -2.561   5.731   1.250  CAF  UG7   6  
UG7  CAG  C7   C  0  1  Y  N  N   7.102   4.152   8.841   3.570   1.358  -0.948  CAG  UG7   7  
UG7  CAH  C8   C  0  1  Y  N  N   6.961   3.402  10.011   3.306   2.697  -0.694  CAH  UG7   8  
UG7  CAI  C9   C  0  1  N  N  N   7.247   5.552   8.813   4.956   0.937  -1.364  CAI  UG7   9  
UG7  CAJ  C10  C  0  1  Y  N  N   6.938   2.146   7.604   1.300   0.792  -0.429  CAJ  UG7  10  
UG7  CAK  C11  C  0  1  Y  N  N   6.806   1.400   8.721   1.031   2.149  -0.182  CAK  UG7  11  
UG7  CAL  C12  C  0  1  Y  N  N   7.083   3.476   7.637   2.580   0.410  -0.818  CAL  UG7  12  
UG7  CAM  C13  C  0  1  Y  N  N   6.811   2.013   9.924   2.045   3.096  -0.313  CAM  UG7  13  
UG7  CAN  C14  C  0  1  N  N  N   7.018   1.852   5.123  -0.022  -1.355  -0.367  CAN  UG7  14  
UG7  CAO  C15  C  0  1  N  N  N   8.091   1.102   4.361  -0.441  -1.964   0.973  CAO  UG7  15  
UG7  CAP  C16  C  0  1  N  N  N   8.057   1.342   2.843  -0.565  -3.483   0.821  CAP  UG7  16  
UG7  CAQ  C17  C  0  1  N  N  N   5.774   1.987   2.915  -1.223  -3.165  -1.599  CAQ  UG7  17  
UG7  CAR  C18  C  0  1  N  N  N   5.667   1.761   4.449  -1.092  -1.649  -1.421  CAR  UG7  18  
UG7  CAS  C19  C  0  1  N  N  N   9.181   7.130  11.726   7.841  -0.116   0.923  CAS  UG7  19  
UG7  CAT  C20  C  0  1  N  N  N   7.987   7.930  12.176   9.281  -0.560   0.609  CAT  UG7  20  
UG7  CAU  C21  C  0  1  N  N  N   9.825   8.501  11.607   7.620  -1.545   1.450  CAU  UG7  21  
UG7  CAV  C22  C  0  1  N  N  N   6.673   1.610  -0.436  -4.125  -3.660   0.445  CAV  UG7  22  
UG7  CBE  C23  C  0  1  N  N  N   7.262  -2.429  12.509  -4.388   5.131  -0.332  CBE  UG7  23  
UG7  CBH  C24  C  0  1  Y  N  N   6.687   0.114   8.330  -0.388   2.218   0.203  CBH  UG7  24  
UG7  CBI  C25  C  0  1  Y  N  N   6.742   0.082   6.973  -0.864   0.949   0.165  CBI  UG7  25  
UG7  CBK  C26  C  0  1  N  N  N   8.946   6.501  10.352   7.027   0.214  -0.302  CBK  UG7  26  
UG7  FBB  F1   F  0  1  N  N  N   5.705   2.477  -0.319  -5.290  -4.403   0.664  FBB  UG7  27  
UG7  FBC  F2   F  0  1  N  N  N   7.814   2.125  -0.415  -4.356  -2.716  -0.561  FBC  UG7  28  
UG7  FBD  F3   F  0  1  N  N  N   6.557   0.927  -1.518  -3.762  -3.004   1.626  FBD  UG7  29  
UG7  NAW  N1   N  0  1  Y  N  N   6.902   1.338   6.548   0.130   0.095  -0.218  NAW  UG7  30  
UG7  NAX  N2   N  0  1  N  N  N   6.701   0.938   2.459  -1.483  -3.775  -0.288  NAX  UG7  31  
UG7  NBF  N3   N  0  1  N  N  N   8.162  -1.528  12.908  -4.745   6.403  -0.598  NBF  UG7  32  
UG7  NBJ  N4   N  0  1  N  N  N   7.676   6.151  10.087   5.747   0.617  -0.173  NBJ  UG7  33  
UG7  NBM  N5   N  0  1  N  N  N   9.008   8.798  12.807   8.742  -1.937   0.569  NBM  UG7  34  
UG7  OAZ  O1   O  0  1  N  N  N   7.503  -0.768   0.796  -2.401  -5.616   1.011  OAZ  UG7  35  
UG7  OBA  O2   O  0  1  N  N  N   5.119  -0.254   0.926  -3.045  -5.305  -1.357  OBA  UG7  36  
UG7  OBL  O3   O  0  1  N  N  N   9.880   6.338   9.572   7.524   0.117  -1.405  OBL  UG7  37  
UG7  SAY  S1   S  0  1  N  N  N   6.508   0.355   1.025  -2.786  -4.772  -0.065  SAY  UG7  38  
UG7  SBG  S2   S  0  1  N  N  N   6.767  -3.749  13.565  -5.445   3.845  -0.730  SBG  UG7  39  
UG7  H1   H1   H  0  1  N  N  N   5.122  -4.091   8.817  -0.943   6.150   2.578  H1   UG7  40  
UG7  H2   H2   H  0  1  N  N  N   5.483  -2.021   7.553   0.315   4.127   1.975  H2   UG7  41  
UG7  H3   H3   H  0  1  N  N  N   7.492  -0.323  10.895  -2.777   3.012  -0.772  H3   UG7  42  
UG7  H4   H4   H  0  1  N  N  N   5.939  -4.301  11.139  -3.111   6.620   1.521  H4   UG7  43  
UG7  H5   H5   H  0  1  N  N  N   6.968   3.890  10.975   4.094   3.428  -0.796  H5   UG7  44  
UG7  H6   H6   H  0  1  N  N  N   7.995   5.804   8.047   4.892   0.058  -2.005  H6   UG7  45  
UG7  H7   H7   H  0  1  N  N  N   6.277   5.992   8.537   5.435   1.750  -1.910  H7   UG7  46  
UG7  H8   H8   H  0  1  N  N  N   7.186   4.026   6.713   2.796  -0.629  -1.019  H8   UG7  47  
UG7  H9   H9   H  0  1  N  N  N   6.699   1.428  10.825   1.840   4.140  -0.124  H9   UG7  48  
UG7  H10  H10  H  0  1  N  N  N   7.308   2.912   5.166   0.927  -1.788  -0.682  H10  UG7  49  
UG7  H11  H11  H  0  1  N  N  N   7.959   0.026   4.545   0.310  -1.734   1.728  H11  UG7  50  
UG7  H12  H12  H  0  1  N  N  N   9.073   1.421   4.741  -1.402  -1.548   1.276  H12  UG7  51  
UG7  H13  H13  H  0  1  N  N  N   8.810   0.725   2.331   0.415  -3.910   0.607  H13  UG7  52  
UG7  H14  H14  H  0  1  N  N  N   8.232   2.403   2.609  -0.956  -3.912   1.744  H14  UG7  53  
UG7  H15  H15  H  0  1  N  N  N   6.177   2.986   2.695  -2.051  -3.384  -2.274  H15  UG7  54  
UG7  H16  H16  H  0  1  N  N  N   4.791   1.875   2.435  -0.298  -3.566  -2.014  H16  UG7  55  
UG7  H17  H17  H  0  1  N  N  N   5.003   2.526   4.877  -2.047  -1.237  -1.095  H17  UG7  56  
UG7  H18  H18  H  0  1  N  N  N   5.243   0.763   4.634  -0.804  -1.195  -2.369  H18  UG7  57  
UG7  H19  H19  H  0  1  N  N  N   9.622   6.462  12.481   7.776   0.652   1.694  H19  UG7  58  
UG7  H20  H20  H  0  1  N  N  N   7.401   8.398  11.371   9.650  -0.204  -0.353  H20  UG7  59  
UG7  H21  H21  H  0  1  N  N  N   7.308   7.415  12.872   9.982  -0.386   1.425  H21  UG7  60  
UG7  H22  H22  H  0  1  N  N  N  10.914   8.528  11.756   7.835  -1.659   2.512  H22  UG7  61  
UG7  H23  H23  H  0  1  N  N  N   9.565   9.071  10.703   6.662  -1.977   1.160  H23  UG7  62  
UG7  H24  H24  H  0  1  N  N  N   6.670  -0.798   6.351  -1.878   0.659   0.396  H24  UG7  63  
UG7  H25  H25  H  0  1  N  N  N   8.567  -1.596  13.820  -4.146   7.133  -0.373  H25  UG7  64  
UG7  H26  H26  H  0  1  N  N  N   8.431  -0.785  12.295  -5.601   6.590  -1.015  H26  UG7  65  
UG7  H27  H27  H  0  1  N  N  N   6.985   6.306  10.793   5.350   0.695   0.708  H27  UG7  66  
UG7  H28  H28  H  0  1  N  N  N   9.381   8.457  13.670   9.361  -2.581   1.037  H28  UG7  67  
#   #
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
UG7  FBD  CAV  SING  N  N   1  
UG7  CAV  FBC  SING  N  N   2  
UG7  CAV  FBB  SING  N  N   3  
UG7  CAV  SAY  SING  N  N   4  
UG7  OAZ  SAY  DOUB  N  N   5  
UG7  OBA  SAY  DOUB  N  N   6  
UG7  SAY  NAX  SING  N  N   7  
UG7  NAX  CAP  SING  N  N   8  
UG7  NAX  CAQ  SING  N  N   9  
UG7  CAP  CAO  SING  N  N  10  
UG7  CAQ  CAR  SING  N  N  11  
UG7  CAO  CAN  SING  N  N  12  
UG7  CAR  CAN  SING  N  N  13  
UG7  CAN  NAW  SING  N  N  14  
UG7  NAW  CBI  SING  Y  N  15  
UG7  NAW  CAJ  SING  Y  N  16  
UG7  CBI  CBH  DOUB  Y  N  17  
UG7  CAJ  CAL  DOUB  Y  N  18  
UG7  CAJ  CAK  SING  Y  N  19  
UG7  CAL  CAG  SING  Y  N  20  
UG7  CBH  CAK  SING  Y  N  21  
UG7  CBH  CAC  SING  N  N  22  
UG7  CAB  CAC  DOUB  Y  N  23  
UG7  CAB  CAA  SING  Y  N  24  
UG7  CAK  CAM  DOUB  Y  N  25  
UG7  CAI  CAG  SING  N  N  26  
UG7  CAI  NBJ  SING  N  N  27  
UG7  CAG  CAH  DOUB  Y  N  28  
UG7  CAC  CAD  SING  Y  N  29  
UG7  CAA  CAF  DOUB  Y  N  30  
UG7  OBL  CBK  DOUB  N  N  31  
UG7  CAM  CAH  SING  Y  N  32  
UG7  NBJ  CBK  SING  N  N  33  
UG7  CBK  CAS  SING  N  N  34  
UG7  CAD  CAE  DOUB  Y  N  35  
UG7  CAF  CAE  SING  Y  N  36  
UG7  CAE  CBE  SING  N  N  37  
UG7  CAU  CAS  SING  N  N  38  
UG7  CAU  NBM  SING  N  N  39  
UG7  CAS  CAT  SING  N  N  40  
UG7  CAT  NBM  SING  N  N  41  
UG7  CBE  NBF  SING  N  N  42  
UG7  CBE  SBG  DOUB  N  N  43  
UG7  CAA  H1   SING  N  N  44  
UG7  CAB  H2   SING  N  N  45  
UG7  CAD  H3   SING  N  N  46  
UG7  CAF  H4   SING  N  N  47  
UG7  CAH  H5   SING  N  N  48  
UG7  CAI  H6   SING  N  N  49  
UG7  CAI  H7   SING  N  N  50  
UG7  CAL  H8   SING  N  N  51  
UG7  CAM  H9   SING  N  N  52  
UG7  CAN  H10  SING  N  N  53  
UG7  CAO  H11  SING  N  N  54  
UG7  CAO  H12  SING  N  N  55  
UG7  CAP  H13  SING  N  N  56  
UG7  CAP  H14  SING  N  N  57  
UG7  CAQ  H15  SING  N  N  58  
UG7  CAQ  H16  SING  N  N  59  
UG7  CAR  H17  SING  N  N  60  
UG7  CAR  H18  SING  N  N  61  
UG7  CAS  H19  SING  N  N  62  
UG7  CAT  H20  SING  N  N  63  
UG7  CAT  H21  SING  N  N  64  
UG7  CAU  H22  SING  N  N  65  
UG7  CAU  H23  SING  N  N  66  
UG7  CBI  H24  SING  N  N  67  
UG7  NBF  H25  SING  N  N  68  
UG7  NBF  H26  SING  N  N  69  
UG7  NBJ  H27  SING  N  N  70  
UG7  NBM  H28  SING  N  N  71  
#   #
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
UG7  SMILES            ACDLabs               12.01  "c1cc(cc(c1)c5c2c(cc(cc2)CNC(C3CNC3)=O)n(C4CCN(CC4)S(C(F)(F)F)(=O)=O)c5)C(N)=S"  
UG7  InChI             InChI                 1.03   "InChI=1S/C26H28F3N5O3S2/c27-26(28,29)39(36,37)33-8-6-20(7-9-33)34-15-22(17-2-1-3-18(11-17)24(30)38)21-5-4-16(10-23(21)34)12-32-25(35)19-13-31-14-19/h1-5,10-11,15,19-20,31H,6-9,12-14H2,(H2,30,38)(H,32,35)"  
UG7  InChIKey          InChI                 1.03   WDQKQCWRQIVDBA-UHFFFAOYSA-N  
UG7  SMILES_CANONICAL  CACTVS                3.385  "NC(=S)c1cccc(c1)c2cn(C3CCN(CC3)[S](=O)(=O)C(F)(F)F)c4cc(CNC(=O)C5CNC5)ccc24"  
UG7  SMILES            CACTVS                3.385  "NC(=S)c1cccc(c1)c2cn(C3CCN(CC3)[S](=O)(=O)C(F)(F)F)c4cc(CNC(=O)C5CNC5)ccc24"  
UG7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)C(=S)N)c2cn(c3c2ccc(c3)CNC(=O)C4CNC4)C5CCN(CC5)S(=O)(=O)C(F)(F)F"  
UG7  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)C(=S)N)c2cn(c3c2ccc(c3)CNC(=O)C4CNC4)C5CCN(CC5)S(=O)(=O)C(F)(F)F"  
#   #
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
UG7  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide"  
UG7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UG7  "Create component"  2020-05-17  RCSB  
UG7  "Initial release"   2021-04-07  RCSB  
##
