data_EZU
#

_chem_comp.id                                   EZU
_chem_comp.name                                 "1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H24 N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-28
_chem_comp.pdbx_modified_date                   2021-02-19
_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                       372.422
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EZU
_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       6LZZ
_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
EZU  N1   N1   N  0  1  N  N  N   0.258  -23.597  -23.559  -1.675   2.997  -0.176  N1   EZU   1  
EZU  C2   C1   C  0  1  N  N  N   0.314  -23.708  -24.921  -0.830   1.955   0.069  C2   EZU   2  
EZU  N3   N2   N  0  1  N  N  N  -0.189  -24.720  -25.608  -1.252   0.713   0.127  N3   EZU   3  
EZU  C4   C2   C  0  1  Y  N  N  -0.811  -25.625  -24.819  -2.545   0.410  -0.055  C4   EZU   4  
EZU  C5   C3   C  0  1  Y  N  N  -0.958  -25.594  -23.423  -3.465   1.439  -0.312  C5   EZU   5  
EZU  C6   C4   C  0  1  N  N  N  -0.362  -24.505  -22.719  -2.994   2.774  -0.371  C6   EZU   6  
EZU  N7   N3   N  0  1  Y  N  N  -1.419  -26.754  -25.249  -3.251  -0.752  -0.052  N7   EZU   7  
EZU  N8   N4   N  0  1  Y  N  N  -1.982  -27.454  -24.209  -4.595  -0.451  -0.304  N8   EZU   8  
EZU  C9   C5   C  0  1  Y  N  N  -1.697  -26.748  -23.119  -4.732   0.836  -0.458  C9   EZU   9  
EZU  O10  O1   O  0  1  N  N  N  -0.356  -24.361  -21.497  -3.759   3.698  -0.586  O10  EZU  10  
EZU  C11  C6   C  0  1  N  N  N  -1.468  -27.279  -26.630  -2.699  -2.091   0.175  C11  EZU  11  
EZU  N12  N5   N  0  1  N  N  N   0.903  -22.658  -25.591   0.503   2.213   0.262  N12  EZU  12  
EZU  C13  C7   C  0  1  N  N  R   1.064  -22.247  -26.987   1.432   1.111   0.528  C13  EZU  13  
EZU  C14  C8   C  0  1  N  N  N   0.362  -23.099  -28.054   2.821   1.512   0.104  C14  EZU  14  
EZU  C15  C9   C  0  1  N  N  N   0.649  -20.788  -27.181   1.428   0.790   2.024  C15  EZU  15  
EZU  N16  N6   N  0  1  N  N  N  -0.754  -22.609  -28.636   3.847   0.650   0.255  N16  EZU  16  
EZU  O17  O2   O  0  1  N  N  N   0.816  -24.195  -28.356   3.017   2.609  -0.373  O17  EZU  17  
EZU  C18  C10  C  0  1  N  N  N  -1.974  -23.417  -28.567   5.293   0.668  -0.026  C18  EZU  18  
EZU  C19  C11  C  0  1  N  N  N  -2.038  -23.297  -30.105   5.225  -0.849  -0.131  C19  EZU  19  
EZU  C20  C12  C  0  1  N  N  N  -1.006  -22.149  -30.007   4.010  -0.717   0.779  C20  EZU  20  
EZU  C21  C13  C  0  1  N  N  N  -1.810  -24.541  -30.975   5.165  -1.576  -1.473  C21  EZU  21  
EZU  O22  O3   O  0  1  N  N  N  -3.009  -24.276  -31.746   5.879  -2.630  -0.790  O22  EZU  22  
EZU  C23  C14  C  0  1  N  N  N  -3.368  -23.182  -30.862   6.413  -1.743   0.217  C23  EZU  23  
EZU  C24  C15  C  0  1  N  N  N  -2.842  -27.141  -27.306  -2.974  -2.988  -1.045  C24  EZU  24  
EZU  C25  C16  C  0  1  N  N  N  -3.261  -28.551  -27.618  -3.834  -4.165  -0.541  C25  EZU  25  
EZU  C26  C17  C  0  1  N  N  N  -2.003  -29.305  -27.791  -4.517  -3.618   0.737  C26  EZU  26  
EZU  C27  C18  C  0  1  N  N  N  -1.090  -28.757  -26.731  -3.401  -2.754   1.378  C27  EZU  27  
EZU  H1   H1   H  0  1  N  N  N   0.697  -22.802  -23.140  -1.328   3.902  -0.208  H1   EZU  28  
EZU  H2   H2   H  0  1  N  N  N  -1.998  -27.029  -22.120  -5.657   1.353  -0.663  H2   EZU  29  
EZU  H3   H3   H  0  1  N  N  N  -0.746  -26.712  -27.236  -1.627  -2.026   0.357  H3   EZU  30  
EZU  H4   H4   H  0  1  N  N  N   1.331  -22.009  -24.962   0.832   3.125   0.223  H4   EZU  31  
EZU  H5   H5   H  0  1  N  N  N   2.139  -22.295  -27.215   1.120   0.230  -0.033  H5   EZU  32  
EZU  H6   H6   H  0  1  N  N  N   1.143  -20.162  -26.424   2.118  -0.030   2.222  H6   EZU  33  
EZU  H7   H7   H  0  1  N  N  N   0.947  -20.453  -28.185   1.739   1.671   2.585  H7   EZU  34  
EZU  H8   H8   H  0  1  N  N  N  -0.442  -20.700  -27.074   0.423   0.501   2.331  H8   EZU  35  
EZU  H9   H9   H  0  1  N  N  N  -2.811  -22.944  -28.032   5.548   1.158  -0.965  H9   EZU  36  
EZU  H10  H10  H  0  1  N  N  N  -1.829  -24.440  -28.190   5.895   1.020   0.811  H10  EZU  37  
EZU  H11  H11  H  0  1  N  N  N  -0.148  -22.239  -30.690   4.256  -0.753   1.841  H11  EZU  38  
EZU  H12  H12  H  0  1  N  N  N  -1.431  -21.137  -30.084   3.191  -1.385   0.511  H12  EZU  39  
EZU  H13  H13  H  0  1  N  N  N  -1.845  -25.486  -30.413   4.157  -1.853  -1.781  H13  EZU  40  
EZU  H14  H14  H  0  1  N  N  N  -0.885  -24.502  -31.569   5.736  -1.092  -2.265  H14  EZU  41  
EZU  H15  H15  H  0  1  N  N  N  -3.501  -22.220  -31.379   7.381  -1.313  -0.041  H15  EZU  42  
EZU  H16  H16  H  0  1  N  N  N  -4.251  -23.388  -30.239   6.380  -2.149   1.228  H16  EZU  43  
EZU  H17  H17  H  0  1  N  N  N  -2.762  -26.548  -28.229  -3.518  -2.427  -1.806  H17  EZU  44  
EZU  H18  H18  H  0  1  N  N  N  -3.563  -26.664  -26.625  -2.035  -3.359  -1.455  H18  EZU  45  
EZU  H19  H19  H  0  1  N  N  N  -3.857  -28.580  -28.542  -4.581  -4.438  -1.286  H19  EZU  46  
EZU  H20  H20  H  0  1  N  N  N  -3.850  -28.970  -26.789  -3.204  -5.022  -0.302  H20  EZU  47  
EZU  H21  H21  H  0  1  N  N  N  -2.171  -30.382  -27.641  -5.381  -3.004   0.480  H21  EZU  48  
EZU  H22  H22  H  0  1  N  N  N  -1.582  -29.135  -28.793  -4.804  -4.433   1.401  H22  EZU  49  
EZU  H23  H23  H  0  1  N  N  N  -1.257  -29.268  -25.771  -2.701  -3.382   1.929  H23  EZU  50  
EZU  H24  H24  H  0  1  N  N  N  -0.037  -28.870  -27.028  -3.833  -1.997   2.033  H24  EZU  51  
#   #
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
EZU  O22  C21  SING  N  N   1  
EZU  O22  C23  SING  N  N   2  
EZU  C21  C19  SING  N  N   3  
EZU  C23  C19  SING  N  N   4  
EZU  C19  C20  SING  N  N   5  
EZU  C19  C18  SING  N  N   6  
EZU  C20  N16  SING  N  N   7  
EZU  N16  C18  SING  N  N   8  
EZU  N16  C14  SING  N  N   9  
EZU  O17  C14  DOUB  N  N  10  
EZU  C14  C13  SING  N  N  11  
EZU  C26  C25  SING  N  N  12  
EZU  C26  C27  SING  N  N  13  
EZU  C25  C24  SING  N  N  14  
EZU  C24  C11  SING  N  N  15  
EZU  C15  C13  SING  N  N  16  
EZU  C13  N12  SING  N  N  17  
EZU  C27  C11  SING  N  N  18  
EZU  C11  N7   SING  N  N  19  
EZU  N3   C2   DOUB  N  N  20  
EZU  N3   C4   SING  N  N  21  
EZU  N12  C2   SING  N  N  22  
EZU  N7   C4   SING  Y  N  23  
EZU  N7   N8   SING  Y  N  24  
EZU  C2   N1   SING  N  N  25  
EZU  C4   C5   DOUB  Y  N  26  
EZU  N8   C9   DOUB  Y  N  27  
EZU  N1   C6   SING  N  N  28  
EZU  C5   C9   SING  Y  N  29  
EZU  C5   C6   SING  N  N  30  
EZU  C6   O10  DOUB  N  N  31  
EZU  N1   H1   SING  N  N  32  
EZU  C9   H2   SING  N  N  33  
EZU  C11  H3   SING  N  N  34  
EZU  N12  H4   SING  N  N  35  
EZU  C13  H5   SING  N  N  36  
EZU  C15  H6   SING  N  N  37  
EZU  C15  H7   SING  N  N  38  
EZU  C15  H8   SING  N  N  39  
EZU  C18  H9   SING  N  N  40  
EZU  C18  H10  SING  N  N  41  
EZU  C20  H11  SING  N  N  42  
EZU  C20  H12  SING  N  N  43  
EZU  C21  H13  SING  N  N  44  
EZU  C21  H14  SING  N  N  45  
EZU  C23  H15  SING  N  N  46  
EZU  C23  H16  SING  N  N  47  
EZU  C24  H17  SING  N  N  48  
EZU  C24  H18  SING  N  N  49  
EZU  C25  H19  SING  N  N  50  
EZU  C25  H20  SING  N  N  51  
EZU  C26  H21  SING  N  N  52  
EZU  C26  H22  SING  N  N  53  
EZU  C27  H23  SING  N  N  54  
EZU  C27  H24  SING  N  N  55  
#   #
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
EZU  InChI             InChI                 1.03   "InChI=1S/C18H24N6O3/c1-11(16(26)23-7-18(8-23)9-27-10-18)20-17-21-14-13(15(25)22-17)6-19-24(14)12-4-2-3-5-12/h6,11-12H,2-5,7-10H2,1H3,(H2,20,21,22,25)/t11-/m1/s1"  
EZU  InChIKey          InChI                 1.03   KCKFQVCSNMDMEM-LLVKDONJSA-N  
EZU  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(COC5)C4"  
EZU  SMILES            CACTVS                3.385  "C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(COC5)C4"  
EZU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](C(=O)N1CC2(C1)COC2)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3"  
EZU  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(=O)N1CC2(C1)COC2)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3"  
#
_pdbx_chem_comp_identifier.comp_id          EZU
_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       "1-cyclopentyl-6-[[(2~{R})-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EZU  "Create component"  2020-02-28  PDBJ  
EZU  "Initial release"   2021-02-24  RCSB  
##
