data_JUH
#

_chem_comp.id                                   JUH
_chem_comp.name                                 "(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H24 F6 N2 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-29
_chem_comp.pdbx_modified_date                   2019-06-28
_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                       602.545
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JUH
_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       6R7K
_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
JUH  C1   C1   C  0  1  N  N  N  -24.071  -0.920  -16.977  -3.636   7.080  -0.235  C1   JUH   1  
JUH  C2   C2   C  0  1  N  N  N  -23.969  -2.373  -16.557  -3.083   5.657  -0.136  C2   JUH   2  
JUH  O4   O1   O  0  1  N  N  N  -25.347  -4.361  -15.580  -5.156   4.610   1.177  O4   JUH   3  
JUH  O5   O2   O  0  1  N  N  N  -26.375  -3.040  -17.464  -5.157   4.439  -1.291  O5   JUH   4  
JUH  C7   C3   C  0  1  Y  N  N  -27.397  -1.228  -15.326  -3.375   2.365   1.293  C7   JUH   5  
JUH  C8   C4   C  0  1  Y  N  N  -27.961  -0.417  -14.358  -2.764   1.128   1.378  C8   JUH   6  
JUH  C9   C5   C  0  1  Y  N  N  -27.419  -0.360  -13.089  -2.458   0.427   0.227  C9   JUH   7  
JUH  C10  C6   C  0  1  Y  N  N  -26.300  -1.116  -12.792  -2.764   0.962  -1.010  C10  JUH   8  
JUH  C11  C7   C  0  1  Y  N  N  -25.747  -1.956  -13.740  -3.375   2.199  -1.096  C11  JUH   9  
JUH  C12  C8   C  0  1  N  N  R  -28.017   0.576  -12.086  -1.791  -0.921   0.321  C12  JUH  10  
JUH  C14  C9   C  0  1  N  N  N  -27.957   1.032   -9.645  -3.606  -2.453  -0.227  C14  JUH  11  
JUH  C16  C10  C  0  1  N  N  N  -27.354   0.535   -8.363  -4.227  -3.500  -1.115  C16  JUH  12  
JUH  C19  C11  C  0  1  Y  N  N  -29.357   0.569   -5.187  -6.632  -5.546   0.955  C19  JUH  13  
JUH  C20  C12  C  0  1  Y  N  N  -30.213  -0.497   -5.394  -7.835  -4.925   0.675  C20  JUH  14  
JUH  C21  C13  C  0  1  Y  N  N  -30.139  -1.233   -6.562  -7.870  -3.844  -0.185  C21  JUH  15  
JUH  C22  C14  C  0  1  Y  N  N  -29.220  -0.903   -7.543  -6.703  -3.382  -0.764  C22  JUH  16  
JUH  N25  N1   N  0  1  N  N  N  -28.248   2.741  -13.049   0.553  -0.324   0.836  N25  JUH  17  
JUH  C27  C15  C  0  1  Y  N  N  -26.830   4.748  -13.208   2.870  -0.528   1.490  C27  JUH  18  
JUH  C30  C16  C  0  1  Y  N  N  -28.525   5.686  -15.174   3.655   0.041  -1.104  C30  JUH  19  
JUH  C31  C17  C  0  1  Y  N  N  -28.759   4.457  -14.592   2.312   0.001  -0.787  C31  JUH  20  
JUH  C32  C18  C  0  1  N  N  N  -27.179   7.823  -15.379   6.070  -0.153  -0.475  C32  JUH  21  
JUH  C34  C19  C  0  1  N  N  N  -26.845   7.776  -16.861   6.781   0.850   0.435  C34  JUH  22  
JUH  S3   S1   S  0  1  N  N  N  -25.584  -3.074  -16.230  -4.459   4.478  -0.054  S3   JUH  23  
JUH  C6   C20  C  0  1  Y  N  N  -26.303  -1.999  -15.002  -3.681   2.901   0.056  C6   JUH  24  
JUH  N13  N2   N  0  1  N  N  N  -27.682   0.203  -10.710  -2.453  -1.858  -0.591  N13  JUH  25  
JUH  O15  O3   O  0  1  N  N  N  -28.577   2.081   -9.705  -4.143  -2.145   0.816  O15  JUH  26  
JUH  C17  C21  C  0  1  Y  N  N  -28.373   0.170   -7.340  -5.500  -4.003  -0.483  C17  JUH  27  
JUH  C18  C22  C  0  1  Y  N  N  -28.434   0.896   -6.163  -5.464  -5.081   0.381  C18  JUH  28  
JUH  C23  C23  C  0  1  N  N  N  -27.406   1.936  -12.332  -0.339  -0.791  -0.060  C23  JUH  29  
JUH  O24  O4   O  0  1  N  N  N  -26.305   2.269  -11.934   0.027  -1.105  -1.173  O24  JUH  30  
JUH  C26  C24  C  0  1  Y  N  N  -27.920   3.993  -13.606   1.914  -0.283   0.512  C26  JUH  31  
JUH  C28  C25  C  0  1  Y  N  N  -26.604   5.980  -13.796   4.212  -0.482   1.168  C28  JUH  32  
JUH  C29  C26  C  0  1  Y  N  N  -27.446   6.464  -14.780   4.605  -0.197  -0.127  C29  JUH  33  
JUH  O33  O5   O  0  1  N  N  N  -26.061   8.400  -14.715   6.224   0.248  -1.838  O33  JUH  34  
JUH  F35  F1   F  0  1  N  N  N  -26.413   9.015  -17.263   8.141   0.891   0.111  F35  JUH  35  
JUH  F36  F2   F  0  1  N  N  N  -25.853   6.872  -17.122   6.221   2.120   0.256  F36  JUH  36  
JUH  F37  F3   F  0  1  N  N  N  -27.941   7.418  -17.598   6.631   0.458   1.769  F37  JUH  37  
JUH  C38  C27  C  0  1  N  N  N  -28.316   8.787  -15.091   6.683  -1.542  -0.280  C38  JUH  38  
JUH  F39  F4   F  0  1  N  N  N  -27.975  10.048  -15.462   8.062  -1.479  -0.508  F39  JUH  39  
JUH  F40  F5   F  0  1  N  N  N  -29.475   8.445  -15.728   6.446  -1.976   1.028  F40  JUH  40  
JUH  F41  F6   F  0  1  N  N  N  -28.543   8.857  -13.755   6.101  -2.439  -1.183  F41  JUH  41  
JUH  H1   H1   H  0  1  N  N  N  -23.064  -0.522  -17.169  -2.809   7.788  -0.285  H1   JUH  42  
JUH  H2   H2   H  0  1  N  N  N  -24.676  -0.845  -17.893  -4.247   7.171  -1.133  H2   JUH  43  
JUH  H3   H3   H  0  1  N  N  N  -24.548  -0.339  -16.174  -4.246   7.294   0.642  H3   JUH  44  
JUH  H4   H4   H  0  1  N  N  N  -23.487  -2.946  -17.363  -2.473   5.442  -1.014  H4   JUH  45  
JUH  H5   H5   H  0  1  N  N  N  -23.359  -2.440  -15.644  -2.472   5.566   0.762  H5   JUH  46  
JUH  H6   H6   H  0  1  N  N  N  -27.810  -1.256  -16.324  -3.617   2.911   2.192  H6   JUH  47  
JUH  H7   H7   H  0  1  N  N  N  -28.832   0.176  -14.596  -2.524   0.710   2.345  H7   JUH  48  
JUH  H8   H8   H  0  1  N  N  N  -25.854  -1.049  -11.811  -2.526   0.414  -1.910  H8   JUH  49  
JUH  H9   H9   H  0  1  N  N  N  -24.892  -2.570  -13.497  -3.614   2.617  -2.062  H9   JUH  50  
JUH  H10  H10  H  0  1  N  N  N  -29.108   0.626  -12.218  -1.867  -1.294   1.342  H10  JUH  51  
JUH  H11  H11  H  0  1  N  N  N  -26.746  -0.355   -8.584  -4.452  -3.064  -2.088  H11  JUH  52  
JUH  H12  H12  H  0  1  N  N  N  -26.711   1.325   -7.949  -3.531  -4.329  -1.240  H12  JUH  53  
JUH  H13  H13  H  0  1  N  N  N  -29.409   1.140   -4.272  -6.604  -6.391   1.627  H13  JUH  54  
JUH  H14  H14  H  0  1  N  N  N  -30.942  -0.756   -4.640  -8.747  -5.286   1.127  H14  JUH  55  
JUH  H15  H15  H  0  1  N  N  N  -30.803  -2.072   -6.710  -8.810  -3.359  -0.405  H15  JUH  56  
JUH  H16  H16  H  0  1  N  N  N  -29.165  -1.477   -8.456  -6.731  -2.540  -1.439  H16  JUH  57  
JUH  H17  H17  H  0  1  N  N  N  -29.181   2.411  -13.191   0.252  -0.017   1.706  H17  JUH  58  
JUH  H18  H18  H  0  1  N  N  N  -26.161   4.378  -12.445   2.563  -0.750   2.501  H18  JUH  59  
JUH  H19  H19  H  0  1  N  N  N  -29.190   6.047  -15.945   3.965   0.257  -2.116  H19  JUH  60  
JUH  H20  H20  H  0  1  N  N  N  -29.601   3.860  -14.911   1.571   0.188  -1.551  H20  JUH  61  
JUH  H21  H21  H  0  1  N  N  N  -27.241  -0.678  -10.539  -2.061  -2.050  -1.457  H21  JUH  62  
JUH  H22  H22  H  0  1  N  N  N  -27.757   1.723   -6.006  -4.523  -5.563   0.604  H22  JUH  63  
JUH  H23  H23  H  0  1  N  N  N  -25.757   6.572  -13.482   4.956  -0.668   1.929  H23  JUH  64  
JUH  H24  H24  H  0  1  N  N  N  -26.235   8.445  -13.782   5.797  -0.344  -2.473  H24  JUH  65  
#   #
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
JUH  F37  C34  SING  N  N   1  
JUH  O5   S3   DOUB  N  N   2  
JUH  F35  C34  SING  N  N   3  
JUH  F36  C34  SING  N  N   4  
JUH  C1   C2   SING  N  N   5  
JUH  C34  C32  SING  N  N   6  
JUH  C2   S3   SING  N  N   7  
JUH  S3   O4   DOUB  N  N   8  
JUH  S3   C6   SING  N  N   9  
JUH  F40  C38  SING  N  N  10  
JUH  F39  C38  SING  N  N  11  
JUH  C32  C38  SING  N  N  12  
JUH  C32  C29  SING  N  N  13  
JUH  C32  O33  SING  N  N  14  
JUH  C7   C6   DOUB  Y  N  15  
JUH  C7   C8   SING  Y  N  16  
JUH  C30  C29  DOUB  Y  N  17  
JUH  C30  C31  SING  Y  N  18  
JUH  C38  F41  SING  N  N  19  
JUH  C6   C11  SING  Y  N  20  
JUH  C29  C28  SING  Y  N  21  
JUH  C31  C26  DOUB  Y  N  22  
JUH  C8   C9   DOUB  Y  N  23  
JUH  C28  C27  DOUB  Y  N  24  
JUH  C11  C10  DOUB  Y  N  25  
JUH  C26  C27  SING  Y  N  26  
JUH  C26  N25  SING  N  N  27  
JUH  C9   C10  SING  Y  N  28  
JUH  C9   C12  SING  N  N  29  
JUH  N25  C23  SING  N  N  30  
JUH  C23  C12  SING  N  N  31  
JUH  C23  O24  DOUB  N  N  32  
JUH  C12  N13  SING  N  N  33  
JUH  N13  C14  SING  N  N  34  
JUH  O15  C14  DOUB  N  N  35  
JUH  C14  C16  SING  N  N  36  
JUH  C16  C17  SING  N  N  37  
JUH  C22  C17  DOUB  Y  N  38  
JUH  C22  C21  SING  Y  N  39  
JUH  C17  C18  SING  Y  N  40  
JUH  C21  C20  DOUB  Y  N  41  
JUH  C18  C19  DOUB  Y  N  42  
JUH  C20  C19  SING  Y  N  43  
JUH  C1   H1   SING  N  N  44  
JUH  C1   H2   SING  N  N  45  
JUH  C1   H3   SING  N  N  46  
JUH  C2   H4   SING  N  N  47  
JUH  C2   H5   SING  N  N  48  
JUH  C7   H6   SING  N  N  49  
JUH  C8   H7   SING  N  N  50  
JUH  C10  H8   SING  N  N  51  
JUH  C11  H9   SING  N  N  52  
JUH  C12  H10  SING  N  N  53  
JUH  C16  H11  SING  N  N  54  
JUH  C16  H12  SING  N  N  55  
JUH  C19  H13  SING  N  N  56  
JUH  C20  H14  SING  N  N  57  
JUH  C21  H15  SING  N  N  58  
JUH  C22  H16  SING  N  N  59  
JUH  N25  H17  SING  N  N  60  
JUH  C27  H18  SING  N  N  61  
JUH  C30  H19  SING  N  N  62  
JUH  C31  H20  SING  N  N  63  
JUH  N13  H21  SING  N  N  64  
JUH  C18  H22  SING  N  N  65  
JUH  C28  H23  SING  N  N  66  
JUH  O33  H24  SING  N  N  67  
#   #
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
JUH  InChI             InChI                 1.03   "InChI=1S/C27H24F6N2O5S/c1-2-41(39,40)21-14-8-18(9-15-21)23(35-22(36)16-17-6-4-3-5-7-17)24(37)34-20-12-10-19(11-13-20)25(38,26(28,29)30)27(31,32)33/h3-15,23,38H,2,16H2,1H3,(H,34,37)(H,35,36)/t23-/m1/s1"  
JUH  InChIKey          InChI                 1.03   YNDQSYNAWXKDSD-HSZRJFAPSA-N  
JUH  SMILES_CANONICAL  CACTVS                3.385  "CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(=O)Cc2ccccc2)C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F"  
JUH  SMILES            CACTVS                3.385  "CC[S](=O)(=O)c1ccc(cc1)[CH](NC(=O)Cc2ccccc2)C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F"  
JUH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)Cc3ccccc3"  
JUH  SMILES            "OpenEye OEToolkits"  2.0.7  "CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)Cc3ccccc3"  
#
_pdbx_chem_comp_identifier.comp_id          JUH
_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       "(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JUH  "Create component"  2019-03-29  RCSB  
JUH  "Initial release"   2019-07-03  RCSB  
##
