data_AE0
#

_chem_comp.id                                   AE0
_chem_comp.name                                 "ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H34 N4 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-10-30
_chem_comp.pdbx_modified_date                   2019-09-06
_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                       530.615
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AE0
_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       6ILQ
_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
AE0  C10  C1   C  0  1  N  N  N  -24.888  -19.509   5.493  -5.447  -1.632  -0.504  C10  AE0   1  
AE0  C13  C2   C  0  1  N  N  N  -24.995  -21.314   3.993  -7.405  -2.531  -1.524  C13  AE0   2  
AE0  C15  C3   C  0  1  N  N  N  -24.002  -17.719   7.917  -2.351  -0.560  -0.595  C15  AE0   3  
AE0  C20  C4   C  0  1  Y  N  N  -23.315  -14.615   8.888   0.907  -1.513  -0.889  C20  AE0   4  
AE0  C21  C5   C  0  1  Y  N  N  -23.241  -13.233   8.812   1.996  -2.059  -0.241  C21  AE0   5  
AE0  C22  C6   C  0  1  Y  N  N  -22.062  -12.587   9.139   2.957  -1.223   0.326  C22  AE0   6  
AE0  C24  C7   C  0  1  Y  N  N  -21.041  -14.684   9.652   1.716   0.695  -0.413  C24  AE0   7  
AE0  C26  C8   C  0  1  Y  N  N  -21.230  -10.491  10.128   3.951  -2.785   1.993  C26  AE0   8  
AE0  C28  C9   C  0  1  Y  N  N  -21.498   -8.341   9.130   6.324  -2.896   2.328  C28  AE0   9  
AE0  C01  C10  C  0  1  N  N  N  -22.453  -20.528  13.893  -1.150   6.469   0.997  C01  AE0  10  
AE0  C02  C11  C  0  1  N  N  N  -22.798  -19.054  13.672  -0.583   5.268   0.237  C02  AE0  11  
AE0  C03  C12  C  0  1  N  N  N  -23.971  -18.864  12.713  -1.490   4.055   0.450  C03  AE0  12  
AE0  C04  C13  C  0  1  N  N  N  -23.817  -17.618  11.849  -0.922   2.854  -0.310  C04  AE0  13  
AE0  C05  C14  C  0  1  N  N  N  -24.331  -17.879  10.442  -1.816   1.659  -0.101  C05  AE0  14  
AE0  C07  C15  C  0  1  N  N  N  -26.128  -18.792   8.903  -3.643   0.721   0.946  C07  AE0  15  
AE0  C08  C16  C  0  1  N  N  N  -25.311  -18.387   7.731  -3.438  -0.460   0.299  C08  AE0  16  
AE0  C09  C17  C  0  1  N  N  N  -25.821  -18.648   6.325  -4.353  -1.634   0.532  C09  AE0  17  
AE0  C14  C18  C  0  1  N  N  N  -26.132  -22.285   3.672  -8.373  -3.703  -1.354  C14  AE0  18  
AE0  C18  C19  C  0  1  N  N  N  -22.231  -16.843   9.429  -0.421   0.450  -1.692  C18  AE0  19  
AE0  C19  C20  C  0  1  Y  N  N  -22.212  -15.328   9.315   0.768  -0.140  -0.977  C19  AE0  20  
AE0  C23  C21  C  0  1  Y  N  N  -20.971  -13.313   9.570   2.812   0.160   0.233  C23  AE0  21  
AE0  C25  C22  C  0  1  Y  N  N  -21.907  -11.075   9.072   4.129  -1.803   1.023  C25  AE0  22  
AE0  C27  C23  C  0  1  Y  N  N  -21.020   -9.128  10.166   5.045  -3.323   2.641  C27  AE0  23  
AE0  C29  C24  C  0  1  Y  N  N  -22.174   -8.921   8.067   6.520  -1.920   1.372  C29  AE0  24  
AE0  C30  C25  C  0  1  Y  N  N  -22.394  -10.290   8.019   5.427  -1.366   0.709  C30  AE0  25  
AE0  C31  C26  C  0  1  N  N  N  -23.108  -10.855   6.767   5.631  -0.319  -0.316  C31  AE0  26  
AE0  C34  C27  C  0  1  N  N  N  -23.571  -12.225   4.914   6.515   1.128  -1.665  C34  AE0  27  
AE0  C37  C28  C  0  1  N  N  N  -27.461  -19.478   8.640  -4.794   0.864   1.907  C37  AE0  28  
AE0  C38  C29  C  0  1  N  N  N  -28.439  -19.200   9.775  -4.268   1.321   3.269  C38  AE0  29  
AE0  C39  C30  C  0  1  N  N  N  -27.235  -20.979   8.490  -5.782   1.902   1.368  C39  AE0  30  
AE0  N06  N1   N  0  1  N  N  N  -25.643  -18.547  10.257  -2.822   1.752   0.726  N06  AE0  31  
AE0  N17  N2   N  0  1  N  N  N  -23.528  -17.462   9.257  -1.559   0.519  -0.772  N17  AE0  32  
AE0  N32  N3   N  0  1  N  N  N  -24.229  -10.302   6.045   4.706   0.280  -1.006  N32  AE0  33  
AE0  N36  N4   N  0  1  N  N  N  -22.703  -12.025   6.052   6.847   0.217  -0.720  N36  AE0  34  
AE0  O11  O1   O  0  1  N  N  N  -23.933  -19.008   5.001  -5.480  -0.766  -1.346  O11  AE0  35  
AE0  O12  O2   O  0  1  N  N  N  -25.164  -20.868   5.307  -6.381  -2.596  -0.496  O12  AE0  36  
AE0  O16  O3   O  0  1  N  N  N  -23.368  -17.398   6.972  -2.129  -1.601  -1.191  O16  AE0  37  
AE0  O33  O4   O  0  1  N  N  N  -24.510  -11.155   4.916   5.177   1.092  -1.769  O33  AE0  38  
AE0  O35  O5   O  0  1  N  N  N  -23.511  -13.122   4.137   7.277   1.837  -2.294  O35  AE0  39  
AE0  H1   H1   H  0  1  N  N  N  -24.027  -21.827   3.895  -6.937  -2.586  -2.507  H1   AE0  40  
AE0  H2   H2   H  0  1  N  N  N  -25.028  -20.459   3.302  -7.951  -1.592  -1.433  H2   AE0  41  
AE0  H3   H3   H  0  1  N  N  N  -24.225  -15.129   8.616   0.164  -2.160  -1.332  H3   AE0  42  
AE0  H4   H4   H  0  1  N  N  N  -24.102  -12.662   8.498   2.103  -3.132  -0.172  H4   AE0  43  
AE0  H5   H5   H  0  1  N  N  N  -20.183  -15.253   9.979   1.602   1.766  -0.485  H5   AE0  44  
AE0  H6   H6   H  0  1  N  N  N  -20.861  -11.110  10.933   2.956  -3.123   2.243  H6   AE0  45  
AE0  H7   H7   H  0  1  N  N  N  -21.343   -7.272   9.151   7.174  -3.323   2.841  H7   AE0  46  
AE0  H8   H8   H  0  1  N  N  N  -21.605  -20.606  14.589  -0.504   7.333   0.846  H8   AE0  47  
AE0  H9   H9   H  0  1  N  N  N  -23.324  -21.049  14.317  -2.150   6.694   0.627  H9   AE0  48  
AE0  H10  H10  H  0  1  N  N  N  -22.182  -20.989  12.932  -1.201   6.235   2.060  H10  AE0  49  
AE0  H11  H11  H  0  1  N  N  N  -21.916  -18.544  13.256  -0.532   5.502  -0.826  H11  AE0  50  
AE0  H12  H12  H  0  1  N  N  N  -23.059  -18.604  14.641   0.417   5.043   0.608  H12  AE0  51  
AE0  H13  H13  H  0  1  N  N  N  -24.897  -18.775  13.300  -1.541   3.821   1.513  H13  AE0  52  
AE0  H14  H14  H  0  1  N  N  N  -24.037  -19.744  12.056  -2.490   4.280   0.079  H14  AE0  53  
AE0  H15  H15  H  0  1  N  N  N  -22.754  -17.340  11.800  -0.872   3.088  -1.374  H15  AE0  54  
AE0  H16  H16  H  0  1  N  N  N  -24.391  -16.794  12.297   0.078   2.629   0.060  H16  AE0  55  
AE0  H19  H19  H  0  1  N  N  N  -25.949  -17.681   5.816  -4.794  -1.559   1.526  H19  AE0  56  
AE0  H20  H20  H  0  1  N  N  N  -26.794  -19.157   6.396  -3.782  -2.560   0.456  H20  AE0  57  
AE0  H21  H21  H  0  1  N  N  N  -26.022  -22.651   2.641  -7.826  -4.642  -1.444  H21  AE0  58  
AE0  H22  H22  H  0  1  N  N  N  -26.096  -23.135   4.369  -8.841  -3.648  -0.371  H22  AE0  59  
AE0  H23  H23  H  0  1  N  N  N  -27.097  -21.767   3.776  -9.141  -3.654  -2.126  H23  AE0  60  
AE0  H24  H24  H  0  1  N  N  N  -21.856  -17.113  10.427  -0.174   1.453  -2.040  H24  AE0  61  
AE0  H25  H25  H  0  1  N  N  N  -21.556  -17.250   8.661  -0.680  -0.177  -2.544  H25  AE0  62  
AE0  H26  H26  H  0  1  N  N  N  -20.059  -12.803   9.844   3.554   0.812   0.670  H26  AE0  63  
AE0  H27  H27  H  0  1  N  N  N  -20.490   -8.680  10.993   4.903  -4.082   3.396  H27  AE0  64  
AE0  H28  H28  H  0  1  N  N  N  -22.535   -8.297   7.263   7.521  -1.591   1.133  H28  AE0  65  
AE0  H29  H29  H  0  1  N  N  N  -27.884  -19.087   7.703  -5.299  -0.096   2.015  H29  AE0  66  
AE0  H30  H30  H  0  1  N  N  N  -28.592  -18.115   9.871  -3.763   2.281   3.161  H30  AE0  67  
AE0  H31  H31  H  0  1  N  N  N  -29.401  -19.688   9.558  -5.101   1.424   3.964  H31  AE0  68  
AE0  H32  H32  H  0  1  N  N  N  -28.031  -19.597  10.716  -3.564   0.582   3.653  H32  AE0  69  
AE0  H33  H33  H  0  1  N  N  N  -28.197  -21.478   8.300  -5.278   2.862   1.260  H33  AE0  70  
AE0  H34  H34  H  0  1  N  N  N  -26.553  -21.165   7.647  -6.157   1.577   0.398  H34  AE0  71  
AE0  H35  H35  H  0  1  N  N  N  -26.792  -21.377   9.415  -6.615   2.005   2.064  H35  AE0  72  
AE0  H17  H17  H  0  1  N  N  N  -21.935  -12.615   6.302   7.733  -0.012  -0.399  H17  AE0  73  
#   #
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
AE0  C14  C13  SING  N  N   1  
AE0  C13  O12  SING  N  N   2  
AE0  O35  C34  DOUB  N  N   3  
AE0  C34  O33  SING  N  N   4  
AE0  C34  N36  SING  N  N   5  
AE0  O33  N32  SING  N  N   6  
AE0  O11  C10  DOUB  N  N   7  
AE0  O12  C10  SING  N  N   8  
AE0  C10  C09  SING  N  N   9  
AE0  N32  C31  DOUB  N  N  10  
AE0  N36  C31  SING  N  N  11  
AE0  C09  C08  SING  N  N  12  
AE0  C31  C30  SING  N  N  13  
AE0  O16  C15  DOUB  N  N  14  
AE0  C08  C15  SING  N  N  15  
AE0  C08  C07  DOUB  N  N  16  
AE0  C15  N17  SING  N  N  17  
AE0  C30  C29  DOUB  Y  N  18  
AE0  C30  C25  SING  Y  N  19  
AE0  C29  C28  SING  Y  N  20  
AE0  C39  C37  SING  N  N  21  
AE0  C37  C07  SING  N  N  22  
AE0  C37  C38  SING  N  N  23  
AE0  C21  C20  DOUB  Y  N  24  
AE0  C21  C22  SING  Y  N  25  
AE0  C20  C19  SING  Y  N  26  
AE0  C07  N06  SING  N  N  27  
AE0  C25  C22  SING  N  N  28  
AE0  C25  C26  DOUB  Y  N  29  
AE0  C28  C27  DOUB  Y  N  30  
AE0  C22  C23  DOUB  Y  N  31  
AE0  N17  C18  SING  N  N  32  
AE0  N17  C05  SING  N  N  33  
AE0  C19  C18  SING  N  N  34  
AE0  C19  C24  DOUB  Y  N  35  
AE0  C23  C24  SING  Y  N  36  
AE0  C26  C27  SING  Y  N  37  
AE0  N06  C05  DOUB  N  N  38  
AE0  C05  C04  SING  N  N  39  
AE0  C04  C03  SING  N  N  40  
AE0  C03  C02  SING  N  N  41  
AE0  C02  C01  SING  N  N  42  
AE0  C13  H1   SING  N  N  43  
AE0  C13  H2   SING  N  N  44  
AE0  C20  H3   SING  N  N  45  
AE0  C21  H4   SING  N  N  46  
AE0  C24  H5   SING  N  N  47  
AE0  C26  H6   SING  N  N  48  
AE0  C28  H7   SING  N  N  49  
AE0  C01  H8   SING  N  N  50  
AE0  C01  H9   SING  N  N  51  
AE0  C01  H10  SING  N  N  52  
AE0  C02  H11  SING  N  N  53  
AE0  C02  H12  SING  N  N  54  
AE0  C03  H13  SING  N  N  55  
AE0  C03  H14  SING  N  N  56  
AE0  C04  H15  SING  N  N  57  
AE0  C04  H16  SING  N  N  58  
AE0  C09  H19  SING  N  N  59  
AE0  C09  H20  SING  N  N  60  
AE0  C14  H21  SING  N  N  61  
AE0  C14  H22  SING  N  N  62  
AE0  C14  H23  SING  N  N  63  
AE0  C18  H24  SING  N  N  64  
AE0  C18  H25  SING  N  N  65  
AE0  C23  H26  SING  N  N  66  
AE0  C27  H27  SING  N  N  67  
AE0  C29  H28  SING  N  N  68  
AE0  C37  H29  SING  N  N  69  
AE0  C38  H30  SING  N  N  70  
AE0  C38  H31  SING  N  N  71  
AE0  C38  H32  SING  N  N  72  
AE0  C39  H33  SING  N  N  73  
AE0  C39  H34  SING  N  N  74  
AE0  C39  H35  SING  N  N  75  
AE0  N36  H17  SING  N  N  76  
#   #
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
AE0  SMILES            ACDLabs               12.01  "C(CC=1C(N(C(CCCC)=NC=1C(C)C)Cc2ccc(cc2)c3ccccc3C4=NOC(N4)=O)=O)(=O)OCC"  
AE0  InChI             InChI                 1.03   "InChI=1S/C30H34N4O5/c1-5-7-12-25-31-27(19(3)4)24(17-26(35)38-6-2)29(36)34(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)28-32-30(37)39-33-28/h8-11,13-16,19H,5-7,12,17-18H2,1-4H3,(H,32,33,37)"  
AE0  InChIKey          InChI                 1.03   AGTBDYUKVYUOHD-UHFFFAOYSA-N  
AE0  SMILES_CANONICAL  CACTVS                3.385  "CCCCC1=NC(=C(CC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)C(C)C"  
AE0  SMILES            CACTVS                3.385  "CCCCC1=NC(=C(CC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)C(C)C"  
AE0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)CC(=O)OCC)C(C)C"  
AE0  SMILES            "OpenEye OEToolkits"  2.0.6  "CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)CC(=O)OCC)C(C)C"  
#   #
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
AE0  "SYSTEMATIC NAME"  ACDLabs               12.01  "ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate"  
AE0  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "ethyl 2-[2-butyl-6-oxidanylidene-1-[[4-[2-(5-oxidanylidene-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-yl-pyrimidin-5-yl]ethanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AE0  "Create component"  2018-10-30  PDBJ  
AE0  "Initial release"   2019-09-11  RCSB  
##
