data_EZ2
#

_chem_comp.id                                   EZ2
_chem_comp.name                                 "~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H21 N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-08
_chem_comp.pdbx_modified_date                   2019-05-17
_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                       387.434
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EZ2
_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       6GHK
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
EZ2  CAA  C1   C  0  1  N  N  N  37.294  -2.918  26.763   2.188   2.910  -1.624  CAA  EZ2   1  
EZ2  CAD  C2   C  0  1  Y  N  N  42.199   1.002  24.608  -8.592  -0.253   0.685  CAD  EZ2   2  
EZ2  CAE  C3   C  0  1  Y  N  N  42.656   1.748  23.508  -8.436  -1.552   0.221  CAE  EZ2   3  
EZ2  CAF  C4   C  0  1  Y  N  N  30.587  -7.270  23.790   8.781  -1.717   0.907  CAF  EZ2   4  
EZ2  CAG  C5   C  0  1  Y  N  N  35.672  -4.951  24.821   4.336   1.663   0.673  CAG  EZ2   5  
EZ2  CAH  C6   C  0  1  Y  N  N  34.489  -2.871  24.634   3.513   0.080  -0.928  CAH  EZ2   6  
EZ2  CAI  C7   C  0  1  Y  N  N  34.527  -5.653  24.479   5.489   0.916   0.822  CAI  EZ2   7  
EZ2  CAJ  C8   C  0  1  Y  N  N  33.330  -3.583  24.306   4.661  -0.673  -0.778  CAJ  EZ2   8  
EZ2  CAK  C9   C  0  1  Y  N  N  41.584  -0.238  24.409  -7.508   0.594   0.783  CAK  EZ2   9  
EZ2  CAL  C10  C  0  1  Y  N  N  42.490   1.242  22.214  -7.193  -2.019  -0.145  CAL  EZ2  10  
EZ2  CAM  C11  C  0  1  Y  N  N  31.763  -6.875  24.431   7.884  -0.726   1.065  CAM  EZ2  11  
EZ2  CAN  C12  C  0  1  Y  N  N  31.287  -5.434  22.926   7.115  -2.181  -0.386  CAN  EZ2  12  
EZ2  CAO  C13  C  0  1  N  N  N  39.375  -4.437  22.584  -1.475   0.670  -0.214  CAO  EZ2  13  
EZ2  CAP  C14  C  0  1  N  N  N  39.987  -3.762  21.351  -2.737   1.404   0.244  CAP  EZ2  14  
EZ2  CAU  C15  C  0  1  N  N  N  38.221  -3.589  23.141  -0.289   1.594  -0.108  CAU  EZ2  15  
EZ2  CAV  C16  C  0  1  Y  N  N  35.666  -3.560  24.903   3.348   1.244  -0.200  CAV  EZ2  16  
EZ2  CAW  C17  C  0  1  Y  N  N  33.344  -4.973  24.226   5.655  -0.255   0.097  CAW  EZ2  17  
EZ2  CAX  C18  C  0  1  N  N  N  40.635  -2.407  21.611  -3.922   0.480   0.138  CAX  EZ2  18  
EZ2  CAY  C19  C  0  1  N  N  N  41.668  -0.571  20.712  -4.732  -1.616  -0.421  CAY  EZ2  19  
EZ2  CAZ  C20  C  0  1  Y  N  N  41.413  -0.753  23.081  -6.247   0.141   0.419  CAZ  EZ2  20  
EZ2  CBA  C21  C  0  1  Y  N  N  41.852  -0.019  22.012  -6.088  -1.177  -0.046  CBA  EZ2  21  
EZ2  CBB  C22  C  0  1  N  N  R  36.983  -2.830  25.261   2.090   2.058  -0.357  CBB  EZ2  22  
EZ2  NAQ  N1   N  0  1  Y  N  N  30.331  -6.361  22.864   8.287  -2.591   0.017  NAQ  EZ2  23  
EZ2  NAR  N2   N  0  1  N  N  N  40.801  -1.959  22.849  -5.130   0.949   0.498  NAR  EZ2  24  
EZ2  NAS  N3   N  0  1  N  N  N  38.040  -3.564  24.586   0.937   1.160  -0.460  NAS  EZ2  25  
EZ2  NAT  N4   N  0  1  N  N  N  41.056  -1.734  20.548  -3.724  -0.732  -0.299  NAT  EZ2  26  
EZ2  NBC  N5   N  0  1  Y  N  N  32.160  -5.737  23.877   6.821  -1.018   0.250  NBC  EZ2  27  
EZ2  OAB  O1   O  0  1  N  N  N  37.511  -2.961  22.419  -0.439   2.728   0.295  OAB  EZ2  28  
EZ2  OAC  O2   O  0  1  N  N  N  42.121   0.110  19.594  -4.531  -2.745  -0.835  OAC  EZ2  29  
EZ2  H1   H1   H  0  1  N  N  N  36.522  -2.377  27.330   1.277   3.498  -1.738  H1   EZ2  30  
EZ2  H2   H2   H  0  1  N  N  N  37.305  -3.973  27.074   3.045   3.578  -1.547  H2   EZ2  31  
EZ2  H3   H3   H  0  1  N  N  N  38.278  -2.468  26.961   2.310   2.259  -2.490  H3   EZ2  32  
EZ2  H4   H4   H  0  1  N  N  N  42.323   1.387  25.609  -9.572   0.099   0.969  H4   EZ2  33  
EZ2  H5   H5   H  0  1  N  N  N  43.132   2.705  23.660  -9.296  -2.201   0.147  H5   EZ2  34  
EZ2  H6   H6   H  0  1  N  N  N  29.999  -8.149  24.009   9.736  -1.794   1.406  H6   EZ2  35  
EZ2  H7   H7   H  0  1  N  N  N  36.584  -5.491  25.027   4.205   2.572   1.240  H7   EZ2  36  
EZ2  H8   H8   H  0  1  N  N  N  34.469  -1.792  24.678   2.740  -0.244  -1.608  H8   EZ2  37  
EZ2  H9   H9   H  0  1  N  N  N  34.555  -6.730  24.409   6.260   1.244   1.504  H9   EZ2  38  
EZ2  H10  H10  H  0  1  N  N  N  32.412  -3.047  24.112   4.789  -1.582  -1.347  H10  EZ2  39  
EZ2  H11  H11  H  0  1  N  N  N  41.237  -0.809  25.257  -7.639   1.604   1.141  H11  EZ2  40  
EZ2  H12  H12  H  0  1  N  N  N  42.846   1.807  21.365  -7.075  -3.031  -0.505  H12  EZ2  41  
EZ2  H13  H13  H  0  1  N  N  N  32.260  -7.401  25.233   7.983   0.134   1.711  H13  EZ2  42  
EZ2  H14  H14  H  0  1  N  N  N  31.343  -4.561  22.292   6.485  -2.683  -1.105  H14  EZ2  43  
EZ2  H15  H15  H  0  1  N  N  N  38.993  -5.429  22.302  -1.313  -0.203   0.418  H15  EZ2  44  
EZ2  H16  H16  H  0  1  N  N  N  40.149  -4.549  23.358  -1.596   0.351  -1.249  H16  EZ2  45  
EZ2  H17  H17  H  0  1  N  N  N  39.188  -3.621  20.608  -2.616   1.723   1.279  H17  EZ2  46  
EZ2  H18  H18  H  0  1  N  N  N  40.755  -4.434  20.941  -2.898   2.277  -0.388  H18  EZ2  47  
EZ2  H19  H19  H  0  1  N  N  N  36.941  -1.780  24.935   1.967   2.708   0.509  H19  EZ2  48  
EZ2  H20  H20  H  0  1  N  N  N  40.477  -2.506  23.621  -5.216   1.861   0.817  H20  EZ2  49  
EZ2  H21  H21  H  0  1  N  N  N  38.683  -4.084  25.148   1.057   0.252  -0.782  H21  EZ2  50  
#   #
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
EZ2  OAC  CAY  DOUB  N  N   1  
EZ2  NAT  CAY  SING  N  N   2  
EZ2  NAT  CAX  DOUB  N  N   3  
EZ2  CAY  CBA  SING  N  N   4  
EZ2  CAP  CAX  SING  N  N   5  
EZ2  CAP  CAO  SING  N  N   6  
EZ2  CAX  NAR  SING  N  N   7  
EZ2  CBA  CAL  DOUB  Y  N   8  
EZ2  CBA  CAZ  SING  Y  N   9  
EZ2  CAL  CAE  SING  Y  N  10  
EZ2  OAB  CAU  DOUB  N  N  11  
EZ2  CAO  CAU  SING  N  N  12  
EZ2  NAR  CAZ  SING  N  N  13  
EZ2  NAQ  CAN  DOUB  Y  N  14  
EZ2  NAQ  CAF  SING  Y  N  15  
EZ2  CAN  NBC  SING  Y  N  16  
EZ2  CAZ  CAK  DOUB  Y  N  17  
EZ2  CAU  NAS  SING  N  N  18  
EZ2  CAE  CAD  DOUB  Y  N  19  
EZ2  CAF  CAM  DOUB  Y  N  20  
EZ2  NBC  CAW  SING  N  N  21  
EZ2  NBC  CAM  SING  Y  N  22  
EZ2  CAW  CAJ  DOUB  Y  N  23  
EZ2  CAW  CAI  SING  Y  N  24  
EZ2  CAJ  CAH  SING  Y  N  25  
EZ2  CAK  CAD  SING  Y  N  26  
EZ2  CAI  CAG  DOUB  Y  N  27  
EZ2  NAS  CBB  SING  N  N  28  
EZ2  CAH  CAV  DOUB  Y  N  29  
EZ2  CAG  CAV  SING  Y  N  30  
EZ2  CAV  CBB  SING  N  N  31  
EZ2  CBB  CAA  SING  N  N  32  
EZ2  CAA  H1   SING  N  N  33  
EZ2  CAA  H2   SING  N  N  34  
EZ2  CAA  H3   SING  N  N  35  
EZ2  CAD  H4   SING  N  N  36  
EZ2  CAE  H5   SING  N  N  37  
EZ2  CAF  H6   SING  N  N  38  
EZ2  CAG  H7   SING  N  N  39  
EZ2  CAH  H8   SING  N  N  40  
EZ2  CAI  H9   SING  N  N  41  
EZ2  CAJ  H10  SING  N  N  42  
EZ2  CAK  H11  SING  N  N  43  
EZ2  CAL  H12  SING  N  N  44  
EZ2  CAM  H13  SING  N  N  45  
EZ2  CAN  H14  SING  N  N  46  
EZ2  CAO  H15  SING  N  N  47  
EZ2  CAO  H16  SING  N  N  48  
EZ2  CAP  H17  SING  N  N  49  
EZ2  CAP  H18  SING  N  N  50  
EZ2  CBB  H19  SING  N  N  51  
EZ2  NAR  H20  SING  N  N  52  
EZ2  NAS  H21  SING  N  N  53  
#   #
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
EZ2  InChI             InChI                 1.03   "InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m1/s1"  
EZ2  InChIKey          InChI                 1.03   CXFUNVLSNZEBDZ-OAHLLOKOSA-N  
EZ2  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4"  
EZ2  SMILES            CACTVS                3.385  "C[CH](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4"  
EZ2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@H](c1ccc(cc1)n2ccnc2)NC(=O)CCC3=NC(=O)c4ccccc4N3"  
EZ2  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=NC(=O)c4ccccc4N3"  
#
_pdbx_chem_comp_identifier.comp_id          EZ2
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EZ2  "Create component"  2018-05-08  EBI   
EZ2  "Initial release"   2019-05-22  RCSB  
##
