data_Q5V
#

_chem_comp.id                                   Q5V
_chem_comp.name                                 "N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H24 F3 N3 O8 S2"
_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                   2019-12-13
_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                       639.620
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q5V
_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       6UF0
_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
Q5V  C19  C1   C  0  1  Y  N  N  -11.075  -27.059   -9.744  -4.461  -0.923   1.133  C19  Q5V   1  
Q5V  C21  C2   C  0  1  Y  N  N  -16.226  -29.487  -13.009   5.551  -0.759  -0.177  C21  Q5V   2  
Q5V  C18  C3   C  0  1  Y  N  N  -11.940  -27.575   -8.793  -5.455  -1.818   0.788  C18  Q5V   3  
Q5V  C17  C4   C  0  1  Y  N  N  -12.278  -26.806   -7.669  -6.598  -1.368   0.143  C17  Q5V   4  
Q5V  C16  C5   C  0  1  Y  N  N  -11.740  -25.526   -7.520  -6.740  -0.021  -0.154  C16  Q5V   5  
Q5V  C14  C6   C  0  1  Y  N  N  -10.552  -25.796   -9.538  -4.605   0.420   0.836  C14  Q5V   6  
Q5V  C12  C7   C  0  1  N  N  N  -12.240  -22.233  -11.973  -1.679   3.859  -0.777  C12  Q5V   7  
Q5V  C26  C8   C  0  1  N  N  N  -14.367  -27.792   -7.141  -8.726  -1.714  -0.860  C26  Q5V   8  
Q5V  O3   O1   O  0  1  N  N  N   -8.472  -26.066  -11.134  -2.617   0.964   2.350  O3   Q5V   9  
Q5V  S1   S1   S  0  1  N  N  N   -9.481  -25.077  -10.796  -3.335   1.559   1.277  S1   Q5V  10  
Q5V  N2   N1   N  0  1  N  N  N  -10.651  -24.278  -11.978  -2.284   1.641  -0.000  N2   Q5V  11  
Q5V  C11  C9   C  0  1  N  N  N  -10.819  -22.822  -12.027  -2.498   2.626  -1.063  C11  Q5V  12  
Q5V  O1   O2   O  0  1  N  N  N  -13.184  -22.634  -11.259  -1.717   4.901  -1.622  O1   Q5V  13  
Q5V  O2   O3   O  0  1  N  N  N  -12.472  -21.256  -12.695  -0.987   3.908   0.212  O2   Q5V  14  
Q5V  C2   C10  C  0  1  Y  N  N  -11.561  -25.050  -12.918  -1.200   0.775  -0.064  C2   Q5V  15  
Q5V  N1   N2   N  0  1  Y  N  N  -12.851  -25.227  -12.623  -0.089   1.059   0.586  N1   Q5V  16  
Q5V  C1   C11  C  0  1  Y  N  N  -13.712  -25.935  -13.376   0.978   0.270   0.562  C1   Q5V  17  
Q5V  C5   C12  C  0  1  Y  N  N  -13.252  -26.512  -14.547   0.994  -0.900  -0.145  C5   Q5V  18  
Q5V  N3   N3   N  0  1  N  N  N  -14.074  -27.409  -15.363   2.133  -1.712  -0.152  N3   Q5V  19  
Q5V  C10  C13  C  0  1  N  N  N  -14.539  -27.050  -16.681   2.346  -2.684   0.924  C10  Q5V  20  
Q5V  C13  C14  C  0  1  N  N  N  -15.868  -26.405  -16.905   3.026  -1.993   2.107  C13  Q5V  21  
Q5V  F1   F1   F  0  1  N  N  N  -16.861  -26.563  -15.998   2.212  -0.954   2.572  F1   Q5V  22  
Q5V  F2   F2   F  0  1  N  N  N  -15.569  -25.106  -17.097   3.230  -2.921   3.135  F2   Q5V  23  
Q5V  F3   F3   F  0  1  N  N  N  -16.263  -26.985  -18.029   4.258  -1.472   1.698  F3   Q5V  24  
Q5V  S2   S2   S  0  1  N  N  N  -14.133  -29.148  -14.738   3.240  -1.576  -1.376  S2   Q5V  25  
Q5V  O5   O4   O  0  1  N  N  N  -12.842  -29.750  -14.467   2.545  -1.022  -2.485  O5   Q5V  26  
Q5V  C20  C15  C  0  1  Y  N  N  -14.854  -29.391  -13.092   4.424  -0.370  -0.877  C20  Q5V  27  
Q5V  C22  C16  C  0  1  Y  N  N  -16.808  -29.660  -11.761   6.481   0.185   0.215  C22  Q5V  28  
Q5V  C23  C17  C  0  1  Y  N  N  -16.005  -29.764  -10.640   6.285   1.522  -0.098  C23  Q5V  29  
Q5V  O7   O5   O  0  1  N  N  N  -16.647  -29.941   -9.403   7.199   2.452   0.286  O7   Q5V  30  
Q5V  C27  C18  C  0  1  N  N  N  -17.218  -28.759   -8.873   6.932   3.809  -0.071  C27  Q5V  31  
Q5V  C24  C19  C  0  1  Y  N  N  -14.624  -29.642  -10.744   5.156   1.908  -0.805  C24  Q5V  32  
Q5V  C25  C20  C  0  1  Y  N  N  -14.023  -29.469  -11.986   4.224   0.962  -1.186  C25  Q5V  33  
Q5V  O6   O6   O  0  1  N  N  N  -14.832  -29.867  -15.792   3.930  -2.817  -1.433  O6   Q5V  34  
Q5V  C4   C21  C  0  1  Y  N  N  -11.883  -26.365  -14.902  -0.161  -1.273  -0.868  C4   Q5V  35  
Q5V  C3   C22  C  0  1  Y  N  N  -11.044  -25.601  -14.100  -1.288  -0.414  -0.820  C3   Q5V  36  
Q5V  C9   C23  C  0  1  Y  N  N   -9.704  -25.441  -14.419  -2.447  -0.761  -1.528  C9   Q5V  37  
Q5V  C8   C24  C  0  1  Y  N  N   -9.228  -26.037  -15.575  -2.473  -1.917  -2.249  C8   Q5V  38  
Q5V  C7   C25  C  0  1  Y  N  N  -10.053  -26.775  -16.388  -1.365  -2.760  -2.295  C7   Q5V  39  
Q5V  C6   C26  C  0  1  Y  N  N  -11.378  -26.944  -16.060  -0.224  -2.455  -1.615  C6   Q5V  40  
Q5V  C15  C27  C  0  1  Y  N  N  -10.869  -25.021   -8.461  -5.743   0.870   0.193  C15  Q5V  41  
Q5V  O8   O7   O  0  1  N  N  N  -13.137  -27.306   -6.671  -7.577  -2.247  -0.198  O8   Q5V  42  
Q5V  O4   O8   O  0  1  N  N  N   -8.561  -24.089  -10.256  -3.954   2.835   1.369  O4   Q5V  43  
Q5V  H1   H1   H  0  1  N  N  N  -10.816  -27.629  -10.624  -3.573  -1.271   1.639  H1   Q5V  44  
Q5V  H2   H2   H  0  1  N  N  N  -16.837  -29.429  -13.898   5.703  -1.800   0.067  H2   Q5V  45  
Q5V  H3   H3   H  0  1  N  N  N  -12.353  -28.565   -8.916  -5.342  -2.867   1.020  H3   Q5V  46  
Q5V  H4   H4   H  0  1  N  N  N  -12.008  -24.928   -6.662  -7.629   0.331  -0.657  H4   Q5V  47  
Q5V  H5   H5   H  0  1  N  N  N  -14.965  -28.159   -6.294  -8.421  -1.239  -1.793  H5   Q5V  48  
Q5V  H6   H6   H  0  1  N  N  N  -14.911  -26.983   -7.650  -9.428  -2.519  -1.075  H6   Q5V  49  
Q5V  H7   H7   H  0  1  N  N  N  -14.190  -28.616   -7.848  -9.206  -0.975  -0.217  H7   Q5V  50  
Q5V  H8   H8   H  0  1  N  N  N  -10.264  -22.405  -11.174  -3.554   2.894  -1.103  H8   Q5V  51  
Q5V  H9   H9   H  0  1  N  N  N  -10.362  -22.476  -12.966  -2.194   2.201  -2.019  H9   Q5V  52  
Q5V  H10  H10  H  0  1  N  N  N  -13.948  -22.089  -11.407  -1.175   5.669  -1.397  H10  Q5V  53  
Q5V  H11  H11  H  0  1  N  N  N  -14.742  -26.051  -13.073   1.858   0.561   1.116  H11  Q5V  54  
Q5V  H12  H12  H  0  1  N  N  N  -14.545  -27.980  -17.269   1.386  -3.089   1.242  H12  Q5V  55  
Q5V  H13  H13  H  0  1  N  N  N  -13.789  -26.360  -17.095   2.980  -3.493   0.562  H13  Q5V  56  
Q5V  H14  H14  H  0  1  N  N  N  -17.882  -29.713  -11.666   7.359  -0.119   0.766  H14  Q5V  57  
Q5V  H15  H15  H  0  1  N  N  N  -17.698  -28.983   -7.909   7.737   4.446   0.295  H15  Q5V  58  
Q5V  H16  H16  H  0  1  N  N  N  -16.430  -28.006   -8.724   6.867   3.894  -1.156  H16  Q5V  59  
Q5V  H17  H17  H  0  1  N  N  N  -17.970  -28.369   -9.575   5.989   4.124   0.375  H17  Q5V  60  
Q5V  H18  H18  H  0  1  N  N  N  -14.014  -29.682   -9.854   5.001   2.949  -1.050  H18  Q5V  61  
Q5V  H19  H19  H  0  1  N  N  N  -12.950  -29.398  -12.085   3.342   1.263  -1.732  H19  Q5V  62  
Q5V  H20  H20  H  0  1  N  N  N   -9.048  -24.866  -13.782  -3.314  -0.117  -1.501  H20  Q5V  63  
Q5V  H21  H21  H  0  1  N  N  N   -8.188  -25.919  -15.842  -3.367  -2.183  -2.794  H21  Q5V  64  
Q5V  H22  H22  H  0  1  N  N  N   -9.660  -27.224  -17.288  -1.414  -3.672  -2.872  H22  Q5V  65  
Q5V  H23  H23  H  0  1  N  N  N  -12.024  -27.525  -16.701   0.628  -3.117  -1.659  H23  Q5V  66  
Q5V  H24  H24  H  0  1  N  N  N  -10.447  -24.033   -8.348  -5.853   1.920  -0.038  H24  Q5V  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
Q5V  F3   C13  SING  N  N   1  
Q5V  F2   C13  SING  N  N   2  
Q5V  C13  C10  SING  N  N   3  
Q5V  C13  F1   SING  N  N   4  
Q5V  C10  N3   SING  N  N   5  
Q5V  C7   C6   DOUB  Y  N   6  
Q5V  C7   C8   SING  Y  N   7  
Q5V  C6   C4   SING  Y  N   8  
Q5V  O6   S2   DOUB  N  N   9  
Q5V  C8   C9   DOUB  Y  N  10  
Q5V  N3   S2   SING  N  N  11  
Q5V  N3   C5   SING  N  N  12  
Q5V  C4   C5   DOUB  Y  N  13  
Q5V  C4   C3   SING  Y  N  14  
Q5V  S2   O5   DOUB  N  N  15  
Q5V  S2   C20  SING  N  N  16  
Q5V  C5   C1   SING  Y  N  17  
Q5V  C9   C3   SING  Y  N  18  
Q5V  C3   C2   DOUB  Y  N  19  
Q5V  C1   N1   DOUB  Y  N  20  
Q5V  C20  C21  DOUB  Y  N  21  
Q5V  C20  C25  SING  Y  N  22  
Q5V  C21  C22  SING  Y  N  23  
Q5V  C2   N1   SING  Y  N  24  
Q5V  C2   N2   SING  N  N  25  
Q5V  O2   C12  DOUB  N  N  26  
Q5V  C11  N2   SING  N  N  27  
Q5V  C11  C12  SING  N  N  28  
Q5V  C25  C24  DOUB  Y  N  29  
Q5V  N2   S1   SING  N  N  30  
Q5V  C12  O1   SING  N  N  31  
Q5V  C22  C23  DOUB  Y  N  32  
Q5V  O3   S1   DOUB  N  N  33  
Q5V  S1   O4   DOUB  N  N  34  
Q5V  S1   C14  SING  N  N  35  
Q5V  C24  C23  SING  Y  N  36  
Q5V  C23  O7   SING  N  N  37  
Q5V  C19  C14  DOUB  Y  N  38  
Q5V  C19  C18  SING  Y  N  39  
Q5V  C14  C15  SING  Y  N  40  
Q5V  O7   C27  SING  N  N  41  
Q5V  C18  C17  DOUB  Y  N  42  
Q5V  C15  C16  DOUB  Y  N  43  
Q5V  C17  C16  SING  Y  N  44  
Q5V  C17  O8   SING  N  N  45  
Q5V  C26  O8   SING  N  N  46  
Q5V  C19  H1   SING  N  N  47  
Q5V  C21  H2   SING  N  N  48  
Q5V  C18  H3   SING  N  N  49  
Q5V  C16  H4   SING  N  N  50  
Q5V  C26  H5   SING  N  N  51  
Q5V  C26  H6   SING  N  N  52  
Q5V  C26  H7   SING  N  N  53  
Q5V  C11  H8   SING  N  N  54  
Q5V  C11  H9   SING  N  N  55  
Q5V  O1   H10  SING  N  N  56  
Q5V  C1   H11  SING  N  N  57  
Q5V  C10  H12  SING  N  N  58  
Q5V  C10  H13  SING  N  N  59  
Q5V  C22  H14  SING  N  N  60  
Q5V  C27  H15  SING  N  N  61  
Q5V  C27  H16  SING  N  N  62  
Q5V  C27  H17  SING  N  N  63  
Q5V  C24  H18  SING  N  N  64  
Q5V  C25  H19  SING  N  N  65  
Q5V  C9   H20  SING  N  N  66  
Q5V  C8   H21  SING  N  N  67  
Q5V  C7   H22  SING  N  N  68  
Q5V  C6   H23  SING  N  N  69  
Q5V  C15  H24  SING  N  N  70  
#   #
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
Q5V  SMILES            ACDLabs               12.01  "c1c(ccc(c1)OC)S(=O)(=O)N(CC(O)=O)c3ncc(N(S(=O)(c2ccc(OC)cc2)=O)CC(F)(F)F)c4c3cccc4"  
Q5V  InChI             InChI                 1.03   "InChI=1S/C27H24F3N3O8S2/c1-40-18-7-11-20(12-8-18)42(36,37)32(16-25(34)35)26-23-6-4-3-5-22(23)24(15-31-26)33(17-27(28,29)30)43(38,39)21-13-9-19(41-2)10-14-21/h3-15H,16-17H2,1-2H3,(H,34,35)"  
Q5V  InChIKey          InChI                 1.03   UVJKKKIWFDQRIO-UHFFFAOYSA-N  
Q5V  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc(N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24"  
Q5V  SMILES            CACTVS                3.385  "COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc(N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24"  
Q5V  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC"  
Q5V  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC"  
#   #
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
Q5V  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine"  
Q5V  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-[2,2,2-tris(fluoranyl)ethyl]amino]isoquinolin-1-yl]amino]ethanoic 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
Q5V  "Create component"  2019-09-24  RCSB  
Q5V  "Initial release"   2019-12-18  RCSB  
##
