data_9IL
#

_chem_comp.id                                   9IL
_chem_comp.name                                 "2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H24 N2 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-01-18
_chem_comp.pdbx_modified_date                   2022-05-13
_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                       500.499
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9IL
_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       7WMJ
_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
9IL  N1   N1   N  0  1  Y  N  N  35.290  -12.815  13.518   4.338  -0.694  -0.269  N1   9IL   1  
9IL  C2   C1   C  0  1  Y  N  N  34.205  -12.614  14.280   3.288  -1.470  -0.389  C2   9IL   2  
9IL  C4   C2   C  0  1  Y  N  N  32.785  -11.176  15.751   0.854  -1.771  -0.233  C4   9IL   3  
9IL  C5   C3   C  0  1  Y  N  N  32.586   -9.967  16.345  -0.386  -1.233   0.045  C5   9IL   4  
9IL  C6   C4   C  0  1  Y  N  N  33.495   -8.914  16.185  -0.514   0.100   0.443  C6   9IL   5  
9IL  C7   C5   C  0  1  Y  N  N  34.603   -9.085  15.413   0.582   0.901   0.564  C7   9IL   6  
9IL  C8   C6   C  0  1  Y  N  N  34.855  -10.321  14.771   1.854   0.383   0.289  C8   9IL   7  
9IL  C9   C7   C  0  1  Y  N  N  36.004  -10.554  13.948   3.021   1.173   0.400  C9   9IL   8  
9IL  C10  C8   C  0  1  Y  N  N  36.181  -11.828  13.323   4.249   0.588   0.110  C10  9IL   9  
9IL  C13  C9   C  0  1  N  N  N  39.557  -11.980   9.975   9.087   0.796  -0.307  C13  9IL  10  
9IL  C14  C10  C  0  1  Y  N  N  30.289  -10.264  17.435  -2.697  -1.447   0.214  C14  9IL  11  
9IL  C17  C11  C  0  1  Y  N  N  27.854  -11.379  18.091  -5.158  -0.309   0.789  C17  9IL  12  
9IL  C19  C12  C  0  1  Y  N  N  29.367  -10.509  16.423  -3.199  -1.498   1.510  C19  9IL  13  
9IL  C20  C13  C  0  1  Y  N  N  25.324  -11.098  18.371  -7.318   0.808  -0.001  C20  9IL  14  
9IL  C21  C14  C  0  1  Y  N  N  24.558  -10.996  17.216  -7.326   0.167  -1.241  C21  9IL  15  
9IL  C22  C15  C  0  1  Y  N  N  23.450  -10.168  17.186  -8.123   0.648  -2.258  C22  9IL  16  
9IL  C23  C16  C  0  1  Y  N  N  23.101   -9.437  18.300  -8.914   1.765  -2.052  C23  9IL  17  
9IL  C24  C17  C  0  1  Y  N  N  23.855   -9.529  19.447  -8.911   2.406  -0.826  C24  9IL  18  
9IL  C26  C18  C  0  1  N  N  N  29.656  -10.203  14.982  -2.404  -2.170   2.600  C26  9IL  19  
9IL  O6   O1   O  0  1  N  N  N  33.310  -13.601  14.457   3.443  -2.760  -0.777  O6   9IL  20  
9IL  C3   C19  C  0  1  Y  N  N  33.931  -11.377  14.942   1.993  -0.968  -0.115  C3   9IL  21  
9IL  C11  C20  C  0  1  N  N  N  37.372  -12.159  12.467   5.476   1.394   0.222  C11  9IL  22  
9IL  O1   O2   O  0  1  N  N  N  38.123  -13.077  12.782   5.409   2.559   0.565  O1   9IL  23  
9IL  N2   N2   N  0  1  N  N  N  37.494  -11.491  11.319   6.674   0.841  -0.056  N2   9IL  24  
9IL  C12  C21  C  0  1  N  N  N  38.045  -12.134  10.143   7.894   1.644   0.055  C12  9IL  25  
9IL  O2   O3   O  0  1  N  N  N  39.964  -11.390   8.943   8.933  -0.359  -0.625  O2   9IL  26  
9IL  O3   O4   O  0  1  N  N  N  40.281  -12.462  10.873  10.320   1.325  -0.276  O3   9IL  27  
9IL  O4   O5   O  0  1  N  N  N  36.886   -9.561  13.767   2.945   2.471   0.783  O4   9IL  28  
9IL  O5   O6   O  0  1  N  N  N  31.505   -9.634  17.159  -1.495  -2.009  -0.068  O5   9IL  29  
9IL  C15  C22  C  0  1  Y  N  N  30.005  -10.523  18.769  -3.427  -0.827  -0.794  C15  9IL  30  
9IL  C16  C23  C  0  1  Y  N  N  28.784  -11.089  19.085  -4.649  -0.260  -0.513  C16  9IL  31  
9IL  C18  C24  C  0  1  Y  N  N  28.158  -11.070  16.772  -4.421  -0.934   1.800  C18  9IL  32  
9IL  C25  C25  C  0  1  Y  N  N  24.967  -10.351  19.488  -8.123   1.931   0.203  C25  9IL  33  
9IL  C27  C26  C  0  1  N  N  N  31.025  -10.231  19.835  -2.878  -0.776  -2.197  C27  9IL  34  
9IL  C28  C27  C  0  1  N  N  N  26.523  -11.975  18.391  -6.467   0.298   1.094  C28  9IL  35  
9IL  O29  O7   O  0  1  N  N  N  26.402  -13.176  18.595  -6.845   0.378   2.247  O29  9IL  36  
9IL  C1   C28  C  0  1  N  N  N  33.801  -14.936  14.405   4.777  -3.204  -1.037  C1   9IL  37  
9IL  H1   H1   H  0  1  N  N  N  32.074  -11.976  15.895   0.943  -2.803  -0.539  H1   9IL  38  
9IL  H2   H2   H  0  1  N  N  N  33.317   -7.967  16.673  -1.493   0.502   0.655  H2   9IL  39  
9IL  H3   H3   H  0  1  N  N  N  35.298   -8.268  15.289   0.470   1.930   0.872  H3   9IL  40  
9IL  H4   H4   H  0  1  N  N  N  24.829  -11.565  16.339  -6.709  -0.705  -1.403  H4   9IL  41  
9IL  H5   H5   H  0  1  N  N  N  22.857  -10.095  16.286  -8.130   0.153  -3.218  H5   9IL  42  
9IL  H6   H6   H  0  1  N  N  N  22.235   -8.792  18.273  -9.535   2.139  -2.852  H6   9IL  43  
9IL  H7   H7   H  0  1  N  N  N  23.577   -8.957  20.320  -9.530   3.277  -0.672  H7   9IL  44  
9IL  H8   H8   H  0  1  N  N  N  29.329   -9.178  14.752  -2.675  -3.225   2.649  H8   9IL  45  
9IL  H9   H9   H  0  1  N  N  N  30.737  -10.293  14.798  -1.340  -2.078   2.382  H9   9IL  46  
9IL  H10  H10  H  0  1  N  N  N  29.114  -10.914  14.341  -2.622  -1.694   3.556  H10  9IL  47  
9IL  H11  H11  H  0  1  N  N  N  37.202  -10.536  11.269   6.727  -0.088  -0.329  H11  9IL  48  
9IL  H12  H12  H  0  1  N  N  N  37.557  -11.702   9.257   8.001   2.003   1.079  H12  9IL  49  
9IL  H13  H13  H  0  1  N  N  N  37.815  -13.208  10.201   7.833   2.494  -0.624  H13  9IL  50  
9IL  H14  H14  H  0  1  N  N  N  41.194  -12.315  10.657  11.054   0.743  -0.516  H14  9IL  51  
9IL  H15  H15  H  0  1  N  N  N  36.607   -8.796  14.256   3.007   2.603   1.738  H15  9IL  52  
9IL  H16  H16  H  0  1  N  N  N  28.549  -11.309  20.116  -5.215   0.221  -1.297  H16  9IL  53  
9IL  H17  H17  H  0  1  N  N  N  27.429  -11.274  16.001  -4.810  -0.973   2.807  H17  9IL  54  
9IL  H18  H18  H  0  1  N  N  N  25.559  -10.413  20.389  -8.126   2.429   1.161  H18  9IL  55  
9IL  H19  H19  H  0  1  N  N  N  30.880   -9.208  20.212  -3.208  -1.656  -2.749  H19  9IL  56  
9IL  H20  H20  H  0  1  N  N  N  30.906  -10.946  20.662  -3.240   0.123  -2.696  H20  9IL  57  
9IL  H21  H21  H  0  1  N  N  N  32.036  -10.326  19.411  -1.788  -0.757  -2.160  H21  9IL  58  
9IL  H22  H22  H  0  1  N  N  N  32.970  -15.639  14.564   4.759  -4.251  -1.337  H22  9IL  59  
9IL  H23  H23  H  0  1  N  N  N  34.255  -15.122  13.420   5.210  -2.603  -1.837  H23  9IL  60  
9IL  H24  H24  H  0  1  N  N  N  34.558  -15.079  15.190   5.378  -3.095  -0.134  H24  9IL  61  
#   #
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
9IL  O2   C13  DOUB  N  N   1  
9IL  C13  C12  SING  N  N   2  
9IL  C13  O3   SING  N  N   3  
9IL  C12  N2   SING  N  N   4  
9IL  N2   C11  SING  N  N   5  
9IL  C11  O1   DOUB  N  N   6  
9IL  C11  C10  SING  N  N   7  
9IL  C10  N1   DOUB  Y  N   8  
9IL  C10  C9   SING  Y  N   9  
9IL  N1   C2   SING  Y  N  10  
9IL  O4   C9   SING  N  N  11  
9IL  C9   C8   DOUB  Y  N  12  
9IL  C2   O6   SING  N  N  13  
9IL  C2   C3   DOUB  Y  N  14  
9IL  C1   O6   SING  N  N  15  
9IL  C8   C3   SING  Y  N  16  
9IL  C8   C7   SING  Y  N  17  
9IL  C3   C4   SING  Y  N  18  
9IL  C26  C19  SING  N  N  19  
9IL  C7   C6   DOUB  Y  N  20  
9IL  C4   C5   DOUB  Y  N  21  
9IL  C6   C5   SING  Y  N  22  
9IL  C5   O5   SING  N  N  23  
9IL  C19  C18  DOUB  Y  N  24  
9IL  C19  C14  SING  Y  N  25  
9IL  C18  C17  SING  Y  N  26  
9IL  O5   C14  SING  N  N  27  
9IL  C22  C21  DOUB  Y  N  28  
9IL  C22  C23  SING  Y  N  29  
9IL  C21  C20  SING  Y  N  30  
9IL  C14  C15  DOUB  Y  N  31  
9IL  C17  C28  SING  N  N  32  
9IL  C17  C16  DOUB  Y  N  33  
9IL  C23  C24  DOUB  Y  N  34  
9IL  C20  C28  SING  N  N  35  
9IL  C20  C25  DOUB  Y  N  36  
9IL  C28  O29  DOUB  N  N  37  
9IL  C15  C16  SING  Y  N  38  
9IL  C15  C27  SING  N  N  39  
9IL  C24  C25  SING  Y  N  40  
9IL  C4   H1   SING  N  N  41  
9IL  C6   H2   SING  N  N  42  
9IL  C7   H3   SING  N  N  43  
9IL  C21  H4   SING  N  N  44  
9IL  C22  H5   SING  N  N  45  
9IL  C23  H6   SING  N  N  46  
9IL  C24  H7   SING  N  N  47  
9IL  C26  H8   SING  N  N  48  
9IL  C26  H9   SING  N  N  49  
9IL  C26  H10  SING  N  N  50  
9IL  N2   H11  SING  N  N  51  
9IL  C12  H12  SING  N  N  52  
9IL  C12  H13  SING  N  N  53  
9IL  O3   H14  SING  N  N  54  
9IL  O4   H15  SING  N  N  55  
9IL  C16  H16  SING  N  N  56  
9IL  C18  H17  SING  N  N  57  
9IL  C25  H18  SING  N  N  58  
9IL  C27  H19  SING  N  N  59  
9IL  C27  H20  SING  N  N  60  
9IL  C27  H21  SING  N  N  61  
9IL  C1   H22  SING  N  N  62  
9IL  C1   H23  SING  N  N  63  
9IL  C1   H24  SING  N  N  64  
#   #
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
9IL  InChI             InChI                 1.03   "InChI=1S/C28H24N2O7/c1-15-11-18(24(33)17-7-5-4-6-8-17)12-16(2)26(15)37-19-9-10-20-21(13-19)28(36-3)30-23(25(20)34)27(35)29-14-22(31)32/h4-13,34H,14H2,1-3H3,(H,29,35)(H,31,32)"  
9IL  InChIKey          InChI                 1.03   ZURHRNFVXRVJAN-UHFFFAOYSA-N  
9IL  SMILES_CANONICAL  CACTVS                3.385  "COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12"  
9IL  SMILES            CACTVS                3.385  "COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12"  
9IL  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1Oc2ccc3c(c2)c(nc(c3O)C(=O)NCC(=O)O)OC)C)C(=O)c4ccccc4"  
9IL  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cc(c1Oc2ccc3c(c2)c(nc(c3O)C(=O)NCC(=O)O)OC)C)C(=O)c4ccccc4"  
#
_pdbx_chem_comp_identifier.comp_id          9IL
_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-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]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
9IL  "Create component"  2022-01-18  PDBJ  
9IL  "Initial release"   2022-05-18  RCSB  
##
