data_PKG
#

_chem_comp.id                                   PKG
_chem_comp.name                                 "(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H28 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-12
_chem_comp.pdbx_modified_date                   2020-01-10
_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                       468.547
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PKG
_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       6TYP
_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
PKG  C14  C1   C  0  1  Y  N  N  -18.258   3.678  15.900  -1.537  -1.119  -1.862  C14  PKG   1  
PKG  C11  C2   C  0  1  Y  N  N  -16.336   1.989  14.898   0.382   0.545  -0.748  C11  PKG   2  
PKG  C7   C3   C  0  1  N  N  N  -16.908   1.185  11.855   2.425   0.902   2.487  C7   PKG   3  
PKG  C13  C4   C  0  1  Y  N  N  -17.066   4.180  15.443  -1.667  -0.695  -0.558  C13  PKG   4  
PKG  N1   N1   N  0  1  Y  N  N  -13.332   3.009   9.581   6.215  -1.334   0.742  N1   PKG   5  
PKG  N2   N2   N  0  1  Y  N  N  -14.396   2.863   8.781   6.162  -1.283   2.143  N2   PKG   6  
PKG  N    N3   N  0  1  Y  N  N  -15.362   2.338   9.522   5.099  -0.658   2.508  N    PKG   7  
PKG  CA   C5   C  0  1  Y  N  N  -14.877   2.162  10.791   4.395  -0.261   1.429  CA   PKG   8  
PKG  O    O1   O  0  1  N  N  N  -18.989   8.148  14.137  -5.980  -1.947  -1.120  O    PKG   9  
PKG  CB   C6   C  0  1  Y  N  N  -15.496   1.650  11.912   3.191   0.439   1.275  CB   PKG  10  
PKG  CG   C7   C  0  1  Y  N  N  -14.739   1.594  13.066   2.714   0.700   0.024  CG   PKG  11  
PKG  CD1  C8   C  0  1  N  N  S  -15.312   1.063  14.340   1.419   1.454  -0.138  CD1  PKG  12  
PKG  CD2  C9   C  0  1  Y  N  N  -13.437   2.042  13.074   3.409   0.280  -1.103  CD2  PKG  13  
PKG  CE1  C10  C  0  1  N  N  N  -14.243   0.766  15.370   1.642   2.660  -1.053  CE1  PKG  14  
PKG  CZ   C11  C  0  1  N  N  N  -13.529  -0.502  14.942   0.380   3.481  -1.116  CZ   PKG  15  
PKG  OH   O2   O  0  1  N  N  N  -12.417  -0.691  15.506   0.342   4.595  -1.864  OH   PKG  16  
PKG  C12  C12  C  0  1  Y  N  N  -16.103   3.344  14.933  -0.707   0.141  -0.004  C12  PKG  17  
PKG  C15  C13  C  0  1  Y  N  N  -18.495   2.326  15.859  -0.438  -0.710  -2.608  C15  PKG  18  
PKG  C16  C14  C  0  1  Y  N  N  -17.531   1.486  15.356   0.517   0.118  -2.056  C16  PKG  19  
PKG  C17  C15  C  0  1  N  N  N  -19.268   4.627  16.440  -2.543  -2.014  -2.535  C17  PKG  20  
PKG  C18  C16  C  0  1  N  N  N  -19.335   5.892  15.610  -3.396  -2.748  -1.501  C18  PKG  21  
PKG  C19  C17  C  0  1  N  N  N  -16.901   5.652  15.511  -2.827  -1.108   0.312  C19  PKG  22  
PKG  C2   C18  C  0  1  Y  N  N  -13.572   2.587  10.853   5.093  -0.685   0.285  C2   PKG  23  
PKG  C20  C19  C  0  1  N  N  N  -18.077   7.336  14.181  -5.160  -1.468  -0.361  C20  PKG  24  
PKG  C21  C20  C  0  1  Y  N  N  -17.179   7.303  13.028  -5.598  -0.566   0.725  C21  PKG  25  
PKG  C22  C21  C  0  1  Y  N  N  -16.457   8.441  12.760  -6.719   0.248   0.552  C22  PKG  26  
PKG  C23  C22  C  0  1  Y  N  N  -15.610   8.450  11.678  -7.122   1.088   1.569  C23  PKG  27  
PKG  C24  C23  C  0  1  Y  N  N  -15.505   7.337  10.879  -6.417   1.126   2.759  C24  PKG  28  
PKG  C25  C24  C  0  1  Y  N  N  -16.242   6.208  11.153  -5.305   0.323   2.937  C25  PKG  29  
PKG  C26  C25  C  0  1  Y  N  N  -17.095   6.186  12.231  -4.895  -0.527   1.930  C26  PKG  30  
PKG  C27  C26  C  0  1  N  N  N  -12.097   3.563   9.074   7.264  -1.951  -0.074  C27  PKG  31  
PKG  C28  C27  C  0  1  N  N  N  -12.043   5.038   9.383   8.354  -0.919  -0.368  C28  PKG  32  
PKG  C3   C28  C  0  1  Y  N  N  -12.790   2.551  11.976   4.585  -0.405  -0.979  C3   PKG  33  
PKG  N4   N4   N  0  1  N  N  N  -18.102   6.185  14.926  -3.853  -1.761  -0.509  N4   PKG  34  
PKG  O2   O3   O  0  1  N  N  N  -14.129  -1.198  14.078  -0.597   3.138  -0.494  O2   PKG  35  
PKG  H1   H1   H  0  1  N  N  N  -16.933   0.119  11.584   2.681   1.939   2.705  H1   PKG  36  
PKG  H2   H2   H  0  1  N  N  N  -17.380   1.324  12.839   1.355   0.825   2.292  H2   PKG  37  
PKG  H3   H3   H  0  1  N  N  N  -17.456   1.768  11.100   2.684   0.277   3.342  H3   PKG  38  
PKG  H4   H4   H  0  1  N  N  N  -15.815   0.113  14.107   1.074   1.796   0.837  H4   PKG  39  
PKG  H5   H5   H  0  1  N  N  N  -12.890   1.989  14.004   3.017   0.496  -2.086  H5   PKG  40  
PKG  H6   H6   H  0  1  N  N  N  -13.528   1.600  15.419   2.454   3.271  -0.658  H6   PKG  41  
PKG  H7   H7   H  0  1  N  N  N  -14.705   0.621  16.358   1.901   2.314  -2.053  H7   PKG  42  
PKG  H8   H8   H  0  1  N  N  N  -12.031  -1.497  15.183  -0.490   5.089  -1.874  H8   PKG  43  
PKG  H9   H9   H  0  1  N  N  N  -15.172   3.747  14.563  -0.814   0.477   1.016  H9   PKG  44  
PKG  H10  H10  H  0  1  N  N  N  -19.431   1.926  16.219  -0.331  -1.043  -3.630  H10  PKG  45  
PKG  H11  H11  H  0  1  N  N  N  -17.713   0.422  15.320   1.369   0.429  -2.642  H11  PKG  46  
PKG  H12  H12  H  0  1  N  N  N  -18.996   4.890  17.473  -3.191  -1.411  -3.171  H12  PKG  47  
PKG  H13  H13  H  0  1  N  N  N  -20.255   4.142  16.433  -2.018  -2.746  -3.149  H13  PKG  48  
PKG  H14  H14  H  0  1  N  N  N  -19.575   6.735  16.275  -4.256  -3.205  -1.990  H14  PKG  49  
PKG  H15  H15  H  0  1  N  N  N  -20.132   5.777  14.861  -2.800  -3.517  -1.010  H15  PKG  50  
PKG  H16  H16  H  0  1  N  N  N  -16.017   5.970  14.938  -2.478  -1.802   1.077  H16  PKG  51  
PKG  H17  H17  H  0  1  N  N  N  -16.799   5.982  16.555  -3.254  -0.226   0.790  H17  PKG  52  
PKG  H18  H18  H  0  1  N  N  N  -16.554   9.314  13.389  -7.270   0.219  -0.377  H18  PKG  53  
PKG  H19  H19  H  0  1  N  N  N  -15.027   9.332  11.456  -7.989   1.717   1.436  H19  PKG  54  
PKG  H20  H20  H  0  1  N  N  N  -14.839   7.349  10.029  -6.734   1.789   3.550  H20  PKG  55  
PKG  H21  H21  H  0  1  N  N  N  -16.150   5.338  10.520  -4.759   0.357   3.868  H21  PKG  56  
PKG  H22  H22  H  0  1  N  N  N  -17.687   5.309  12.447  -4.027  -1.153   2.071  H22  PKG  57  
PKG  H23  H23  H  0  1  N  N  N  -12.048   3.415   7.985   7.697  -2.793   0.467  H23  PKG  58  
PKG  H24  H24  H  0  1  N  N  N  -11.245   3.057   9.551   6.834  -2.304  -1.011  H24  PKG  59  
PKG  H25  H25  H  0  1  N  N  N  -11.103   5.460   8.997   8.784  -0.566   0.569  H25  PKG  60  
PKG  H26  H26  H  0  1  N  N  N  -12.895   5.544   8.906   9.135  -1.378  -0.975  H26  PKG  61  
PKG  H27  H27  H  0  1  N  N  N  -12.092   5.186  10.472   7.922  -0.078  -0.909  H27  PKG  62  
PKG  H28  H28  H  0  1  N  N  N  -11.765   2.890  11.996   5.119  -0.729  -1.861  H28  PKG  63  
#   #
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
PKG  N2   N    DOUB  Y  N   1  
PKG  N2   N1   SING  Y  N   2  
PKG  C27  C28  SING  N  N   3  
PKG  C27  N1   SING  N  N   4  
PKG  N    CA   SING  Y  N   5  
PKG  N1   C2   SING  Y  N   6  
PKG  CA   C2   DOUB  Y  N   7  
PKG  CA   CB   SING  Y  N   8  
PKG  C2   C3   SING  Y  N   9  
PKG  C24  C25  DOUB  Y  N  10  
PKG  C24  C23  SING  Y  N  11  
PKG  C25  C26  SING  Y  N  12  
PKG  C23  C22  DOUB  Y  N  13  
PKG  C7   CB   SING  N  N  14  
PKG  CB   CG   DOUB  Y  N  15  
PKG  C3   CD2  DOUB  Y  N  16  
PKG  C26  C21  DOUB  Y  N  17  
PKG  C22  C21  SING  Y  N  18  
PKG  C21  C20  SING  N  N  19  
PKG  CG   CD2  SING  Y  N  20  
PKG  CG   CD1  SING  N  N  21  
PKG  O2   CZ   DOUB  N  N  22  
PKG  O    C20  DOUB  N  N  23  
PKG  C20  N4   SING  N  N  24  
PKG  CD1  C11  SING  N  N  25  
PKG  CD1  CE1  SING  N  N  26  
PKG  C11  C12  DOUB  Y  N  27  
PKG  C11  C16  SING  Y  N  28  
PKG  N4   C19  SING  N  N  29  
PKG  N4   C18  SING  N  N  30  
PKG  C12  C13  SING  Y  N  31  
PKG  CZ   CE1  SING  N  N  32  
PKG  CZ   OH   SING  N  N  33  
PKG  C16  C15  DOUB  Y  N  34  
PKG  C13  C19  SING  N  N  35  
PKG  C13  C14  DOUB  Y  N  36  
PKG  C18  C17  SING  N  N  37  
PKG  C15  C14  SING  Y  N  38  
PKG  C14  C17  SING  N  N  39  
PKG  C7   H1   SING  N  N  40  
PKG  C7   H2   SING  N  N  41  
PKG  C7   H3   SING  N  N  42  
PKG  CD1  H4   SING  N  N  43  
PKG  CD2  H5   SING  N  N  44  
PKG  CE1  H6   SING  N  N  45  
PKG  CE1  H7   SING  N  N  46  
PKG  OH   H8   SING  N  N  47  
PKG  C12  H9   SING  N  N  48  
PKG  C15  H10  SING  N  N  49  
PKG  C16  H11  SING  N  N  50  
PKG  C17  H12  SING  N  N  51  
PKG  C17  H13  SING  N  N  52  
PKG  C18  H14  SING  N  N  53  
PKG  C18  H15  SING  N  N  54  
PKG  C19  H16  SING  N  N  55  
PKG  C19  H17  SING  N  N  56  
PKG  C22  H18  SING  N  N  57  
PKG  C23  H19  SING  N  N  58  
PKG  C24  H20  SING  N  N  59  
PKG  C25  H21  SING  N  N  60  
PKG  C26  H22  SING  N  N  61  
PKG  C27  H23  SING  N  N  62  
PKG  C27  H24  SING  N  N  63  
PKG  C28  H25  SING  N  N  64  
PKG  C28  H26  SING  N  N  65  
PKG  C28  H27  SING  N  N  66  
PKG  C3   H28  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
PKG  SMILES            ACDLabs               12.01  "c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC)CC(O)=O)C(=O)c5ccccc5"  
PKG  InChI             InChI                 1.03   "InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1"  
PKG  InChIKey          InChI                 1.03   AUCYBCJRRYAJGN-DEOSSOPVSA-N  
PKG  SMILES_CANONICAL  CACTVS                3.385  "CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5"  
PKG  SMILES            CACTVS                3.385  "CCn1nnc2c(C)c(ccc12)[CH](CC(O)=O)c3ccc4CCN(Cc4c3)C(=O)c5ccccc5"  
PKG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCn1c2ccc(c(c2nn1)C)[C@@H](CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5"  
PKG  SMILES            "OpenEye OEToolkits"  2.0.7  "CCn1c2ccc(c(c2nn1)C)C(CC(=O)O)c3ccc4c(c3)CN(CC4)C(=O)c5ccccc5"  
#   #
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
PKG  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid"  
PKG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S})-3-(1-ethyl-4-methyl-benzotriazol-5-yl)-3-[2-(phenylcarbonyl)-3,4-dihydro-1~{H}-isoquinolin-7-yl]propanoic 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
PKG  "Create component"  2019-08-12  RCSB  
PKG  "Initial release"   2020-01-15  RCSB  
##
