data_EJ9
#

_chem_comp.id                                   EJ9
_chem_comp.name                                 "(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H39 N O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-27
_chem_comp.pdbx_modified_date                   2020-09-18
_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                       565.720
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EJ9
_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       6LMI
_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
EJ9  C1   C1   C  0  1  N  N  N  33.547  -34.136  -30.195  -2.281   2.394   1.750  C1   EJ9   1  
EJ9  C2   C2   C  0  1  N  N  S  33.821  -33.666  -28.789  -2.003   1.796   0.395  C2   EJ9   2  
EJ9  C3   C3   C  0  1  N  N  N  32.593  -34.084  -26.634  -3.188   3.147  -1.190  C3   EJ9   3  
EJ9  C4   C4   C  0  1  N  N  N  33.619  -33.773  -25.559  -2.995   4.269  -2.212  C4   EJ9   4  
EJ9  C5   C5   C  0  1  N  N  N  31.734  -35.241  -26.142  -4.179   3.600  -0.116  C5   EJ9   5  
EJ9  C6   C6   C  0  1  N  N  N  31.712  -32.848  -26.865  -3.733   1.903  -1.895  C6   EJ9   6  
EJ9  C9   C7   C  0  1  Y  N  N  37.578  -34.258  -28.225   1.707   1.080   0.470  C9   EJ9   7  
EJ9  C10  C8   C  0  1  Y  N  N  38.061  -32.943  -28.172   1.726  -0.320   0.502  C10  EJ9   8  
EJ9  C11  C9   C  0  1  Y  N  N  37.156  -31.874  -28.304   0.529  -1.027   0.500  C11  EJ9   9  
EJ9  C12  C10  C  0  1  Y  N  N  35.788  -32.134  -28.508  -0.681  -0.340   0.465  C12  EJ9  10  
EJ9  C13  C11  C  0  1  Y  N  N  34.826  -30.987  -28.653  -1.961  -1.091   0.463  C13  EJ9  11  
EJ9  C14  C12  C  0  1  Y  N  N  34.310  -30.367  -27.498  -2.839  -0.980   1.539  C14  EJ9  12  
EJ9  C22  C13  C  0  1  N  N  N  37.661  -30.444  -28.240   0.541  -2.534   0.534  C22  EJ9  13  
EJ9  C23  C14  C  0  1  Y  N  N  39.525  -32.674  -27.944   3.018  -1.047   0.538  C23  EJ9  14  
EJ9  C25  C15  C  0  1  Y  N  N  41.754  -32.075  -28.735   4.572  -2.578  -0.466  C25  EJ9  15  
EJ9  C26  C16  C  0  1  Y  N  N  42.245  -32.166  -27.418   5.431  -2.403   0.604  C26  EJ9  16  
EJ9  O6   O1   O  0  1  N  N  N  38.423  -37.553  -27.063   4.082   0.421  -1.158  O6   EJ9  17  
EJ9  S    S1   S  0  1  N  N  N  38.798  -36.147  -26.805   3.868   1.798  -0.876  S    EJ9  18  
EJ9  O5   O2   O  0  1  N  N  N  40.264  -36.066  -26.552   4.950   2.651  -0.530  O5   EJ9  19  
EJ9  C31  C17  C  0  1  N  N  N  37.992  -35.634  -25.453   2.842   2.559  -2.164  C31  EJ9  20  
EJ9  N    N1   N  0  1  N  N  N  38.472  -35.275  -28.113   2.905   1.793   0.471  N    EJ9  21  
EJ9  C8   C18  C  0  1  Y  N  N  36.208  -34.534  -28.438   0.496   1.757   0.430  C8   EJ9  22  
EJ9  C32  C19  C  0  1  N  N  N  35.742  -35.989  -28.510   0.478   3.263   0.394  C32  EJ9  23  
EJ9  C28  C20  C  0  1  Y  N  N  40.029  -32.750  -26.640   3.885  -0.879   1.615  C28  EJ9  24  
EJ9  C27  C21  C  0  1  Y  N  N  41.378  -32.504  -26.373   5.087  -1.558   1.644  C27  EJ9  25  
EJ9  C29  C22  C  0  1  N  N  N  43.691  -31.908  -27.067   6.747  -3.138   0.638  C29  EJ9  26  
EJ9  C30  C23  C  0  1  N  N  N  42.643  -31.713  -29.905   4.953  -3.501  -1.594  C30  EJ9  27  
EJ9  C24  C24  C  0  1  Y  N  N  40.393  -32.332  -28.992   3.368  -1.904  -0.505  C24  EJ9  28  
EJ9  C7   C25  C  0  1  Y  N  N  35.303  -33.457  -28.569  -0.691   1.054   0.433  C7   EJ9  29  
EJ9  O3   O3   O  0  1  N  N  N  33.226  -34.568  -27.827  -1.933   2.837  -0.581  O3   EJ9  30  
EJ9  O2   O4   O  0  1  N  N  N  34.218  -33.658  -31.137  -2.317   3.594   1.884  O2   EJ9  31  
EJ9  O1   O5   O  0  1  N  N  N  32.670  -35.001  -30.377  -2.493   1.594   2.806  O1   EJ9  32  
EJ9  C21  C26  C  0  1  Y  N  N  34.449  -30.538  -29.931  -2.292  -1.904  -0.618  C21  EJ9  33  
EJ9  C20  C27  C  0  1  Y  N  N  33.542  -29.475  -30.033  -3.484  -2.604  -0.623  C20  EJ9  34  
EJ9  C16  C28  C  0  1  Y  N  N  33.030  -28.863  -28.871  -4.352  -2.499   0.452  C16  EJ9  35  
EJ9  C15  C29  C  0  1  Y  N  N  33.410  -29.306  -27.608  -4.025  -1.681   1.531  C15  EJ9  36  
EJ9  C19  C30  C  0  1  N  N  N  33.130  -28.994  -31.413  -3.813  -3.465  -1.816  C19  EJ9  37  
EJ9  C18  C31  C  0  1  N  N  N  32.483  -27.613  -31.346  -4.912  -4.463  -1.445  C18  EJ9  38  
EJ9  C17  C32  C  0  1  N  N  N  31.484  -27.514  -30.191  -6.038  -3.698  -0.737  C17  EJ9  39  
EJ9  O4   O6   O  0  1  N  N  N  32.153  -27.809  -28.953  -5.528  -3.179   0.491  O4   EJ9  40  
EJ9  H1   H1   H  0  1  N  N  N  33.337  -32.685  -28.676  -2.803   1.104   0.132  H1   EJ9  41  
EJ9  H2   H2   H  0  1  N  N  N  33.107  -33.405  -24.658  -2.607   5.155  -1.710  H2   EJ9  42  
EJ9  H3   H3   H  0  1  N  N  N  34.181  -34.686  -25.314  -2.289   3.947  -2.977  H3   EJ9  43  
EJ9  H4   H4   H  0  1  N  N  N  34.313  -33.003  -25.927  -3.952   4.505  -2.677  H4   EJ9  44  
EJ9  H5   H5   H  0  1  N  N  N  31.211  -34.944  -25.221  -5.136   3.836  -0.581  H5   EJ9  45  
EJ9  H6   H6   H  0  1  N  N  N  30.996  -35.504  -26.914  -4.316   2.800   0.612  H6   EJ9  46  
EJ9  H7   H7   H  0  1  N  N  N  32.374  -36.111  -25.936  -3.790   4.486   0.386  H7   EJ9  47  
EJ9  H8   H8   H  0  1  N  N  N  31.262  -32.535  -25.912  -4.690   2.140  -2.360  H8   EJ9  48  
EJ9  H9   H9   H  0  1  N  N  N  32.327  -32.029  -27.266  -3.027   1.581  -2.661  H9   EJ9  49  
EJ9  H10  H10  H  0  1  N  N  N  30.916  -33.094  -27.583  -3.871   1.104  -1.167  H10  EJ9  50  
EJ9  H11  H11  H  0  1  N  N  N  34.613  -30.715  -26.521  -2.590  -0.347   2.378  H11  EJ9  51  
EJ9  H12  H12  H  0  1  N  N  N  37.634  -30.091  -27.198   0.529  -2.874   1.570  H12  EJ9  52  
EJ9  H13  H13  H  0  1  N  N  N  38.695  -30.403  -28.614  -0.338  -2.916   0.016  H13  EJ9  53  
EJ9  H14  H14  H  0  1  N  N  N  37.021  -29.801  -28.861   1.441  -2.901   0.042  H14  EJ9  54  
EJ9  H15  H15  H  0  1  N  N  N  38.262  -36.274  -24.600   1.902   2.014  -2.248  H15  EJ9  55  
EJ9  H16  H16  H  0  1  N  N  N  38.271  -34.593  -25.233   2.639   3.597  -1.900  H16  EJ9  56  
EJ9  H17  H17  H  0  1  N  N  N  36.908  -35.694  -25.628   3.370   2.523  -3.117  H17  EJ9  57  
EJ9  H18  H18  H  0  1  N  N  N  38.188  -35.943  -28.801   3.174   2.287   1.261  H18  EJ9  58  
EJ9  H19  H19  H  0  1  N  N  N  35.786  -36.337  -29.552   0.395   3.602  -0.639  H19  EJ9  59  
EJ9  H20  H20  H  0  1  N  N  N  36.397  -36.615  -27.887  -0.375   3.630   0.966  H20  EJ9  60  
EJ9  H21  H21  H  0  1  N  N  N  34.708  -36.061  -28.142   1.400   3.648   0.830  H21  EJ9  61  
EJ9  H22  H22  H  0  1  N  N  N  39.364  -33.003  -25.827   3.618  -0.219   2.427  H22  EJ9  62  
EJ9  H23  H23  H  0  1  N  N  N  41.751  -32.575  -25.362   5.759  -1.429   2.479  H23  EJ9  63  
EJ9  H24  H24  H  0  1  N  N  N  43.828  -30.842  -26.834   7.514  -2.531   0.157  H24  EJ9  64  
EJ9  H25  H25  H  0  1  N  N  N  43.969  -32.513  -26.192   7.030  -3.328   1.673  H25  EJ9  65  
EJ9  H26  H26  H  0  1  N  N  N  44.330  -32.181  -27.920   6.648  -4.085   0.108  H26  EJ9  66  
EJ9  H27  H27  H  0  1  N  N  N  42.644  -30.622  -30.042   4.595  -4.507  -1.377  H27  EJ9  67  
EJ9  H28  H28  H  0  1  N  N  N  43.668  -32.058  -29.707   4.503  -3.147  -2.521  H28  EJ9  68  
EJ9  H29  H29  H  0  1  N  N  N  42.263  -32.197  -30.817   6.038  -3.517  -1.700  H29  EJ9  69  
EJ9  H30  H30  H  0  1  N  N  N  40.015  -32.265  -30.002   2.698  -2.041  -1.340  H30  EJ9  70  
EJ9  H31  H31  H  0  1  N  N  N  32.617  -35.209  -31.302  -2.668   2.024   3.655  H31  EJ9  71  
EJ9  H32  H32  H  0  1  N  N  N  34.851  -31.004  -30.818  -1.615  -1.989  -1.455  H32  EJ9  72  
EJ9  H33  H33  H  0  1  N  N  N  33.013  -28.834  -26.722  -4.703  -1.599   2.367  H33  EJ9  73  
EJ9  H34  H34  H  0  1  N  N  N  32.410  -29.707  -31.841  -4.157  -2.834  -2.635  H34  EJ9  74  
EJ9  H35  H35  H  0  1  N  N  N  34.021  -28.942  -32.056  -2.921  -4.008  -2.128  H35  EJ9  75  
EJ9  H36  H36  H  0  1  N  N  N  33.269  -26.857  -31.204  -5.300  -4.936  -2.347  H36  EJ9  76  
EJ9  H37  H37  H  0  1  N  N  N  31.955  -27.420  -32.292  -4.508  -5.223  -0.776  H37  EJ9  77  
EJ9  H38  H38  H  0  1  N  N  N  31.070  -26.496  -30.151  -6.379  -2.878  -1.370  H38  EJ9  78  
EJ9  H39  H39  H  0  1  N  N  N  30.669  -28.235  -30.348  -6.869  -4.374  -0.533  H39  EJ9  79  
#   #
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
EJ9  C19  C18  SING  N  N   1  
EJ9  C19  C20  SING  N  N   2  
EJ9  C18  C17  SING  N  N   3  
EJ9  O2   C1   DOUB  N  N   4  
EJ9  O1   C1   SING  N  N   5  
EJ9  C1   C2   SING  N  N   6  
EJ9  C17  O4   SING  N  N   7  
EJ9  C20  C21  DOUB  Y  N   8  
EJ9  C20  C16  SING  Y  N   9  
EJ9  C21  C13  SING  Y  N  10  
EJ9  C30  C25  SING  N  N  11  
EJ9  C24  C25  DOUB  Y  N  12  
EJ9  C24  C23  SING  Y  N  13  
EJ9  O4   C16  SING  N  N  14  
EJ9  C16  C15  DOUB  Y  N  15  
EJ9  C2   C7   SING  N  N  16  
EJ9  C2   O3   SING  N  N  17  
EJ9  C25  C26  SING  Y  N  18  
EJ9  C13  C12  SING  N  N  19  
EJ9  C13  C14  DOUB  Y  N  20  
EJ9  C7   C12  DOUB  Y  N  21  
EJ9  C7   C8   SING  Y  N  22  
EJ9  C32  C8   SING  N  N  23  
EJ9  C12  C11  SING  Y  N  24  
EJ9  C8   C9   DOUB  Y  N  25  
EJ9  C11  C22  SING  N  N  26  
EJ9  C11  C10  DOUB  Y  N  27  
EJ9  C9   C10  SING  Y  N  28  
EJ9  C9   N    SING  N  N  29  
EJ9  C10  C23  SING  N  N  30  
EJ9  N    S    SING  N  N  31  
EJ9  C23  C28  DOUB  Y  N  32  
EJ9  O3   C3   SING  N  N  33  
EJ9  C15  C14  SING  Y  N  34  
EJ9  C26  C29  SING  N  N  35  
EJ9  C26  C27  DOUB  Y  N  36  
EJ9  O6   S    DOUB  N  N  37  
EJ9  C6   C3   SING  N  N  38  
EJ9  S    O5   DOUB  N  N  39  
EJ9  S    C31  SING  N  N  40  
EJ9  C28  C27  SING  Y  N  41  
EJ9  C3   C5   SING  N  N  42  
EJ9  C3   C4   SING  N  N  43  
EJ9  C2   H1   SING  N  N  44  
EJ9  C4   H2   SING  N  N  45  
EJ9  C4   H3   SING  N  N  46  
EJ9  C4   H4   SING  N  N  47  
EJ9  C5   H5   SING  N  N  48  
EJ9  C5   H6   SING  N  N  49  
EJ9  C5   H7   SING  N  N  50  
EJ9  C6   H8   SING  N  N  51  
EJ9  C6   H9   SING  N  N  52  
EJ9  C6   H10  SING  N  N  53  
EJ9  C14  H11  SING  N  N  54  
EJ9  C22  H12  SING  N  N  55  
EJ9  C22  H13  SING  N  N  56  
EJ9  C22  H14  SING  N  N  57  
EJ9  C31  H15  SING  N  N  58  
EJ9  C31  H16  SING  N  N  59  
EJ9  C31  H17  SING  N  N  60  
EJ9  N    H18  SING  N  N  61  
EJ9  C32  H19  SING  N  N  62  
EJ9  C32  H20  SING  N  N  63  
EJ9  C32  H21  SING  N  N  64  
EJ9  C28  H22  SING  N  N  65  
EJ9  C27  H23  SING  N  N  66  
EJ9  C29  H24  SING  N  N  67  
EJ9  C29  H25  SING  N  N  68  
EJ9  C29  H26  SING  N  N  69  
EJ9  C30  H27  SING  N  N  70  
EJ9  C30  H28  SING  N  N  71  
EJ9  C30  H29  SING  N  N  72  
EJ9  C24  H30  SING  N  N  73  
EJ9  O1   H31  SING  N  N  74  
EJ9  C21  H32  SING  N  N  75  
EJ9  C15  H33  SING  N  N  76  
EJ9  C19  H34  SING  N  N  77  
EJ9  C19  H35  SING  N  N  78  
EJ9  C18  H36  SING  N  N  79  
EJ9  C18  H37  SING  N  N  80  
EJ9  C17  H38  SING  N  N  81  
EJ9  C17  H39  SING  N  N  82  
#   #
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
EJ9  InChI             InChI                 1.03   "InChI=1S/C32H39NO6S/c1-18-11-12-23(16-19(18)2)27-20(3)26(24-13-14-25-22(17-24)10-9-15-38-25)28(21(4)29(27)33-40(8,36)37)30(31(34)35)39-32(5,6)7/h11-14,16-17,30,33H,9-10,15H2,1-8H3,(H,34,35)/t30-/m0/s1"  
EJ9  InChIKey          InChI                 1.03   LTSGKVBEKJSHBH-PMERELPUSA-N  
EJ9  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([C@H](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O"  
EJ9  SMILES            CACTVS                3.385  "Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O"  
EJ9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc4c(c3)CCCO4)C"  
EJ9  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)C(C(=O)O)OC(C)(C)C)c3ccc4c(c3)CCCO4)C"  
#
_pdbx_chem_comp_identifier.comp_id          EJ9
_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~{S})-2-[2-(3,4-dihydro-2~{H}-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]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
EJ9  "Create component"  2019-12-27  PDBJ  
EJ9  "Initial release"   2020-09-23  RCSB  
##
