data_J3P
#

_chem_comp.id                                   J3P
_chem_comp.name                                 "(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H33 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-06
_chem_comp.pdbx_modified_date                   2019-03-01
_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                       547.644
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J3P
_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       6EB2
_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
J3P  C10  C1   C  0  1  Y  N  N  -35.450  33.173  -28.576  -1.654   1.230   0.170  C10  J3P   1  
J3P  C13  C2   C  0  1  Y  N  N  -34.603  29.856  -27.599  -2.746  -1.336   1.296  C13  J3P   2  
J3P  C15  C3   C  0  1  Y  N  N  -33.253  28.447  -29.034  -2.964  -3.651   0.691  C15  J3P   3  
J3P  C17  C4   C  0  1  N  N  N  -31.681  27.133  -30.312  -3.438  -5.837  -0.144  C17  J3P   4  
J3P  C20  C5   C  0  1  Y  N  N  -33.595  29.220  -30.153  -1.867  -3.542  -0.149  C20  J3P   5  
J3P  C21  C6   C  0  1  Y  N  N  -34.433  30.313  -29.942  -1.202  -2.335  -0.262  C21  J3P   6  
J3P  C24  C7   C  0  1  Y  N  N  -39.422  31.760  -27.850   2.590   1.148   0.349  C24  J3P   7  
J3P  C28  C8   C  0  1  N  N  N  -41.789  28.753  -28.336   5.781  -0.094   1.502  C28  J3P   8  
J3P  C01  C9   C  0  1  N  N  N  -32.153  32.359  -26.923  -5.811   0.911  -0.809  C01  J3P   9  
J3P  C02  C10  C  0  1  N  N  N  -32.718  33.778  -26.729  -4.653   1.199  -1.766  C02  J3P  10  
J3P  C03  C11  C  0  1  N  N  N  -33.683  33.806  -25.571  -4.119  -0.119  -2.331  C03  J3P  11  
J3P  C04  C12  C  0  1  N  N  N  -31.568  34.693  -26.378  -5.147   2.083  -2.914  C04  J3P  12  
J3P  O05  O1   O  0  1  N  N  N  -33.326  34.317  -27.887  -3.608   1.873  -1.062  O05  J3P  13  
J3P  C06  C13  C  0  1  N  N  S  -33.933  33.450  -28.835  -3.159   1.187   0.108  C06  J3P  14  
J3P  C07  C14  C  0  1  N  N  N  -33.622  34.001  -30.239  -3.731   1.855   1.332  C07  J3P  15  
J3P  O08  O2   O  0  1  N  N  N  -34.277  33.415  -31.163  -4.428   2.835   1.216  O08  J3P  16  
J3P  O09  O3   O  0  1  N  N  N  -32.786  34.889  -30.361  -3.465   1.362   2.552  O09  J3P  17  
J3P  C11  C15  C  0  1  Y  N  N  -35.864  31.850  -28.489  -0.922   0.068   0.335  C11  J3P  18  
J3P  C12  C16  C  0  1  Y  N  N  -34.962  30.665  -28.693  -1.637  -1.225   0.458  C12  J3P  19  
J3P  C14  C17  C  0  1  Y  N  N  -33.753  28.774  -27.774  -3.400  -2.542   1.411  C14  J3P  20  
J3P  O16  O4   O  0  1  N  N  N  -32.436  27.396  -29.099  -3.633  -4.824   0.843  O16  J3P  21  
J3P  C18  C18  C  0  1  N  N  N  -32.428  27.454  -31.600  -1.935  -6.016  -0.367  C18  J3P  22  
J3P  C19  C19  C  0  1  N  N  N  -33.078  28.845  -31.487  -1.373  -4.718  -0.953  C19  J3P  23  
J3P  N22  N1   N  0  1  Y  N  N  -37.142  31.485  -28.266   0.410   0.083   0.387  N22  J3P  24  
J3P  C23  C20  C  0  1  Y  N  N  -38.085  32.383  -28.090   1.112   1.196   0.284  C23  J3P  25  
J3P  C25  C21  C  0  1  Y  N  N  -40.546  32.163  -27.075   3.484   1.970  -0.369  C25  J3P  26  
J3P  N26  N2   N  0  1  Y  N  N  -41.541  31.168  -27.139   4.701   1.625  -0.043  N26  J3P  27  
J3P  N27  N3   N  0  1  Y  N  N  -41.023  30.112  -27.940   4.635   0.580   0.886  N27  J3P  28  
J3P  C29  C22  C  0  1  Y  N  N  -40.907  27.425  -28.610   6.695  -0.618   0.424  C29  J3P  29  
J3P  C30  C23  C  0  1  Y  N  N  -39.890  27.378  -29.592   6.508  -1.890  -0.083  C30  J3P  30  
J3P  C31  C24  C  0  1  Y  N  N  -39.106  26.195  -29.842   7.346  -2.371  -1.071  C31  J3P  31  
J3P  C32  C25  C  0  1  Y  N  N  -39.300  24.990  -29.107   8.372  -1.579  -1.552  C32  J3P  32  
J3P  C33  C26  C  0  1  Y  N  N  -40.301  25.009  -28.113   8.559  -0.306  -1.046  C33  J3P  33  
J3P  C34  C27  C  0  1  Y  N  N  -41.083  26.198  -27.889   7.717   0.176  -0.061  C34  J3P  34  
J3P  C35  C28  C  0  1  Y  N  N  -39.731  30.489  -28.347   3.338   0.303   1.120  C35  J3P  35  
J3P  C36  C29  C  0  1  Y  N  N  -37.834  33.815  -28.147   0.451   2.436   0.112  C36  J3P  36  
J3P  C37  C30  C  0  1  Y  N  N  -38.818  34.836  -27.963   1.156   3.640  -0.002  C37  J3P  37  
J3P  C38  C31  C  0  1  Y  N  N  -38.480  36.180  -28.027   0.471   4.808  -0.167  C38  J3P  38  
J3P  C39  C32  C  0  1  Y  N  N  -37.121  36.577  -28.280  -0.920   4.824  -0.224  C39  J3P  39  
J3P  C40  C33  C  0  1  Y  N  N  -36.168  35.603  -28.455  -1.639   3.671  -0.116  C40  J3P  40  
J3P  C41  C34  C  0  1  Y  N  N  -36.453  34.182  -28.397  -0.967   2.451   0.053  C41  J3P  41  
J3P  H1   H1   H  0  1  N  N  N  -34.992  30.079  -26.616  -3.088  -0.478   1.856  H1   J3P  42  
J3P  H2   H2   H  0  1  N  N  N  -31.413  26.066  -30.326  -3.872  -6.775   0.202  H2   J3P  43  
J3P  H3   H3   H  0  1  N  N  N  -30.764  27.741  -30.285  -3.912  -5.536  -1.078  H3   J3P  44  
J3P  H4   H4   H  0  1  N  N  N  -34.691  30.926  -30.793  -0.346  -2.252  -0.915  H4   J3P  45  
J3P  H5   H5   H  0  1  N  N  N  -42.362  28.958  -29.252   6.325   0.614   2.127  H5   J3P  46  
J3P  H6   H6   H  0  1  N  N  N  -42.482  28.519  -27.515   5.428  -0.924   2.114  H6   J3P  47  
J3P  H7   H7   H  0  1  N  N  N  -31.700  32.013  -25.983  -6.607   0.397  -1.346  H7   J3P  48  
J3P  H8   H8   H  0  1  N  N  N  -32.966  31.677  -27.211  -5.458   0.282   0.009  H8   J3P  49  
J3P  H9   H9   H  0  1  N  N  N  -31.389  32.374  -27.715  -6.191   1.850  -0.406  H9   J3P  50  
J3P  H10  H10  H  0  1  N  N  N  -33.198  33.385  -24.678  -4.915  -0.633  -2.869  H10  J3P  51  
J3P  H11  H11  H  0  1  N  N  N  -33.983  34.845  -25.369  -3.294   0.086  -3.014  H11  J3P  52  
J3P  H12  H12  H  0  1  N  N  N  -34.573  33.209  -25.821  -3.766  -0.748  -1.514  H12  J3P  53  
J3P  H13  H13  H  0  1  N  N  N  -31.059  34.315  -25.479  -5.448   3.054  -2.520  H13  J3P  54  
J3P  H14  H14  H  0  1  N  N  N  -30.856  34.725  -27.216  -4.346   2.217  -3.640  H14  J3P  55  
J3P  H15  H15  H  0  1  N  N  N  -31.951  35.706  -26.184  -6.000   1.606  -3.397  H15  J3P  56  
J3P  H16  H16  H  0  1  N  N  N  -33.429  32.474  -28.767  -3.492   0.150   0.072  H16  J3P  57  
J3P  H17  H17  H  0  1  N  N  N  -32.679  35.100  -31.281  -3.854   1.824   3.307  H17  J3P  58  
J3P  H18  H18  H  0  1  N  N  N  -33.474  28.175  -26.920  -4.256  -2.628   2.063  H18  J3P  59  
J3P  H19  H19  H  0  1  N  N  N  -33.209  26.698  -31.769  -1.452  -6.228   0.587  H19  J3P  60  
J3P  H20  H20  H  0  1  N  N  N  -31.722  27.447  -32.444  -1.759  -6.839  -1.060  H20  J3P  61  
J3P  H21  H21  H  0  1  N  N  N  -32.324  29.592  -31.776  -1.706  -4.612  -1.985  H21  J3P  62  
J3P  H22  H22  H  0  1  N  N  N  -33.919  28.880  -32.195  -0.284  -4.750  -0.925  H22  J3P  63  
J3P  H23  H23  H  0  1  N  N  N  -40.624  33.088  -26.523   3.210   2.748  -1.066  H23  J3P  64  
J3P  H24  H24  H  0  1  N  N  N  -39.693  28.264  -30.178   5.706  -2.509   0.294  H24  J3P  65  
J3P  H25  H25  H  0  1  N  N  N  -38.348  26.223  -30.611   7.200  -3.365  -1.466  H25  J3P  66  
J3P  H26  H26  H  0  1  N  N  N  -38.710  24.106  -29.301   9.028  -1.955  -2.324  H26  J3P  67  
J3P  H27  H27  H  0  1  N  N  N  -40.482  24.127  -27.517   9.360   0.312  -1.422  H27  J3P  68  
J3P  H28  H28  H  0  1  N  N  N  -41.850  26.163  -27.130   7.861   1.172   0.331  H28  J3P  69  
J3P  H29  H29  H  0  1  N  N  N  -39.073  29.886  -28.955   2.958  -0.451   1.793  H29  J3P  70  
J3P  H30  H30  H  0  1  N  N  N  -39.843  34.556  -27.771   2.235   3.644   0.041  H30  J3P  71  
J3P  H31  H31  H  0  1  N  N  N  -39.242  36.932  -27.886   1.017   5.736  -0.255  H31  J3P  72  
J3P  H32  H32  H  0  1  N  N  N  -36.854  37.622  -28.332  -1.437   5.763  -0.355  H32  J3P  73  
J3P  H33  H33  H  0  1  N  N  N  -35.151  35.912  -28.646  -2.718   3.696  -0.161  H33  J3P  74  
#   #
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
J3P  C18  C19  SING  N  N   1  
J3P  C18  C17  SING  N  N   2  
J3P  C19  C20  SING  N  N   3  
J3P  O08  C07  DOUB  N  N   4  
J3P  O09  C07  SING  N  N   5  
J3P  C17  O16  SING  N  N   6  
J3P  C07  C06  SING  N  N   7  
J3P  C20  C21  DOUB  Y  N   8  
J3P  C20  C15  SING  Y  N   9  
J3P  C21  C12  SING  Y  N  10  
J3P  C31  C30  DOUB  Y  N  11  
J3P  C31  C32  SING  Y  N  12  
J3P  C30  C29  SING  Y  N  13  
J3P  C32  C33  DOUB  Y  N  14  
J3P  O16  C15  SING  N  N  15  
J3P  C15  C14  DOUB  Y  N  16  
J3P  C06  C10  SING  N  N  17  
J3P  C06  O05  SING  N  N  18  
J3P  C12  C11  SING  N  N  19  
J3P  C12  C13  DOUB  Y  N  20  
J3P  C29  C28  SING  N  N  21  
J3P  C29  C34  DOUB  Y  N  22  
J3P  C10  C11  DOUB  Y  N  23  
J3P  C10  C41  SING  Y  N  24  
J3P  C11  N22  SING  Y  N  25  
J3P  C40  C41  DOUB  Y  N  26  
J3P  C40  C39  SING  Y  N  27  
J3P  C41  C36  SING  Y  N  28  
J3P  C35  N27  SING  Y  N  29  
J3P  C35  C24  DOUB  Y  N  30  
J3P  C28  N27  SING  N  N  31  
J3P  C39  C38  DOUB  Y  N  32  
J3P  N22  C23  DOUB  Y  N  33  
J3P  C36  C23  SING  Y  N  34  
J3P  C36  C37  DOUB  Y  N  35  
J3P  C33  C34  SING  Y  N  36  
J3P  C23  C24  SING  N  N  37  
J3P  C38  C37  SING  Y  N  38  
J3P  N27  N26  SING  Y  N  39  
J3P  O05  C02  SING  N  N  40  
J3P  C24  C25  SING  Y  N  41  
J3P  C14  C13  SING  Y  N  42  
J3P  N26  C25  DOUB  Y  N  43  
J3P  C01  C02  SING  N  N  44  
J3P  C02  C04  SING  N  N  45  
J3P  C02  C03  SING  N  N  46  
J3P  C13  H1   SING  N  N  47  
J3P  C17  H2   SING  N  N  48  
J3P  C17  H3   SING  N  N  49  
J3P  C21  H4   SING  N  N  50  
J3P  C28  H5   SING  N  N  51  
J3P  C28  H6   SING  N  N  52  
J3P  C01  H7   SING  N  N  53  
J3P  C01  H8   SING  N  N  54  
J3P  C01  H9   SING  N  N  55  
J3P  C03  H10  SING  N  N  56  
J3P  C03  H11  SING  N  N  57  
J3P  C03  H12  SING  N  N  58  
J3P  C04  H13  SING  N  N  59  
J3P  C04  H14  SING  N  N  60  
J3P  C04  H15  SING  N  N  61  
J3P  C06  H16  SING  N  N  62  
J3P  O09  H17  SING  N  N  63  
J3P  C14  H18  SING  N  N  64  
J3P  C18  H19  SING  N  N  65  
J3P  C18  H20  SING  N  N  66  
J3P  C19  H21  SING  N  N  67  
J3P  C19  H22  SING  N  N  68  
J3P  C25  H23  SING  N  N  69  
J3P  C30  H24  SING  N  N  70  
J3P  C31  H25  SING  N  N  71  
J3P  C32  H26  SING  N  N  72  
J3P  C33  H27  SING  N  N  73  
J3P  C34  H28  SING  N  N  74  
J3P  C35  H29  SING  N  N  75  
J3P  C37  H30  SING  N  N  76  
J3P  C38  H31  SING  N  N  77  
J3P  C39  H32  SING  N  N  78  
J3P  C40  H33  SING  N  N  79  
#   #
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
J3P  SMILES            ACDLabs               12.01  "c3(c(nc(c2cnn(Cc1ccccc1)c2)c4ccccc34)c5ccc6c(c5)CCCO6)C(OC(C)(C)C)C(=O)O"  
J3P  InChI             InChI                 1.03   "InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)/t32-/m0/s1"  
J3P  InChIKey          InChI                 1.03   OAWCHZSXBRYHKE-YTTGMZPUSA-N  
J3P  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5"  
J3P  SMILES            CACTVS                3.385  "CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5"  
J3P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(C)(C)O[C@@H](c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5cnn(c5)Cc6ccccc6)C(=O)O"  
J3P  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5cnn(c5)Cc6ccccc6)C(=O)O"  
#   #
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
J3P  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid"  
J3P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-[1-(phenylmethyl)pyrazol-4-yl]isoquinolin-4-yl]-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
J3P  "Create component"  2018-08-06  RCSB  
J3P  "Initial release"   2019-03-06  RCSB  
##
