data_35Z
#

_chem_comp.id                                   35Z
_chem_comp.name                                 "2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H25 N5 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-23
_chem_comp.pdbx_modified_date                   2021-10-15
_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                       443.498
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    35Z
_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       7OXB
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
35Z  C1   C1   C  0  1  N  N  N  52.624  -4.070  -16.352   9.911  -0.482  -0.250  C1   35Z   1  
35Z  C3   C2   C  0  1  Y  N  N  53.392  -2.226  -17.700   7.536  -0.444  -0.143  C3   35Z   2  
35Z  C4   C3   C  0  1  Y  N  N  52.720  -1.176  -17.074   7.611   0.939  -0.237  C4   35Z   3  
35Z  C5   C4   C  0  1  Y  N  N  52.451  -0.009  -17.776   6.458   1.700  -0.233  C5   35Z   4  
35Z  C6   C5   C  0  1  Y  N  N  52.846   0.130  -19.097   5.223   1.089  -0.136  C6   35Z   5  
35Z  C7   C6   C  0  1  Y  N  N  53.532  -0.912  -19.753   5.139  -0.299  -0.042  C7   35Z   6  
35Z  C8   C7   C  0  1  Y  N  N  53.793  -2.095  -19.024   6.302  -1.066  -0.052  C8   35Z   7  
35Z  N10  N1   N  0  1  Y  N  N  54.824  -1.626  -21.767   3.755  -2.280   0.151  N10  35Z   8  
35Z  C11  C8   C  0  1  Y  N  N  55.214  -1.485  -23.064   2.593  -2.906   0.247  C11  35Z   9  
35Z  C12  C9   C  0  1  Y  N  N  54.727  -0.467  -23.808   1.424  -2.167   0.254  C12  35Z  10  
35Z  C15  C10  C  0  1  Y  N  N  53.265   1.560  -23.947   0.297   0.061   0.164  C15  35Z  11  
35Z  C16  C11  C  0  1  Y  N  N  53.509   1.899  -25.278   0.263   1.423   0.083  C16  35Z  12  
35Z  C17  C12  C  0  1  Y  N  N  52.758   3.031  -25.519  -1.086   1.796   0.129  C17  35Z  13  
35Z  C18  C13  C  0  1  Y  N  N  52.075   3.336  -24.311  -1.838   0.630   0.228  C18  35Z  14  
35Z  C21  C14  C  0  1  N  N  N  50.583   4.827  -25.591  -3.775   2.002   0.912  C21  35Z  15  
35Z  N22  N2   N  0  1  N  N  N  51.537   4.723  -26.697  -3.066   3.146   0.351  N22  35Z  16  
35Z  C23  C15  C  0  1  N  N  N  52.587   3.866  -26.712  -1.742   3.115   0.076  C23  35Z  17  
35Z  C30  C16  C  0  1  N  N  N  50.413   6.557  -20.799  -6.874  -1.254  -0.539  C30  35Z  18  
35Z  C32  C17  C  0  1  N  N  N  51.476   7.449  -20.189  -7.444  -2.201   0.432  C32  35Z  19  
35Z  C33  C18  C  0  1  N  N  N  51.808   7.084  -18.741  -8.439  -3.006   0.070  C33  35Z  20  
35Z  O2   O1   O  0  1  N  N  N  53.675  -3.382  -17.035   8.673  -1.189  -0.147  O2   35Z  21  
35Z  C9   C19  C  0  1  Y  N  N  53.950  -0.753  -21.178   3.814  -0.958   0.063  C9   35Z  22  
35Z  C13  C20  C  0  1  Y  N  N  53.826   0.431  -23.195   1.516  -0.773   0.160  C13  35Z  23  
35Z  N14  N3   N  0  1  Y  N  N  53.474   0.251  -21.907   2.720  -0.211   0.066  N14  35Z  24  
35Z  N19  N4   N  0  1  Y  N  N  52.410   2.452  -23.427  -0.998  -0.405   0.256  N19  35Z  25  
35Z  C20  C21  C  0  1  N  N  N  51.163   4.531  -24.202  -3.344   0.676   0.284  C20  35Z  26  
35Z  O24  O2   O  0  1  N  N  N  53.356   3.796  -27.654  -1.123   4.124  -0.202  O24  35Z  27  
35Z  C25  C22  C  0  1  N  N  N  50.039   4.200  -23.193  -3.911   0.571  -1.133  C25  35Z  28  
35Z  C26  C23  C  0  1  N  N  N  49.297   5.462  -22.740  -5.440   0.657  -1.074  C26  35Z  29  
35Z  N27  N5   N  0  1  N  N  N  50.317   6.340  -22.146  -5.935  -0.370  -0.147  N27  35Z  30  
35Z  C28  C24  C  0  1  N  N  N  51.223   6.887  -23.177  -5.389  -0.413   1.216  C28  35Z  31  
35Z  C29  C25  C  0  1  N  N  N  52.040   5.709  -23.733  -3.861  -0.486   1.133  C29  35Z  32  
35Z  O31  O3   O  0  1  N  N  N  49.607   6.040  -20.050  -7.249  -1.269  -1.696  O31  35Z  33  
35Z  H1   H1   H  0  1  N  N  N  53.027  -4.975  -15.874   9.929   0.085  -1.181  H1   35Z  34  
35Z  H2   H2   H  0  1  N  N  N  52.193  -3.411  -15.584  10.010   0.201   0.594  H2   35Z  35  
35Z  H3   H3   H  0  1  N  N  N  51.843  -4.353  -17.072  10.737  -1.193  -0.242  H3   35Z  36  
35Z  H4   H4   H  0  1  N  N  N  52.409  -1.271  -16.044   8.575   1.422  -0.313  H4   35Z  37  
35Z  H5   H5   H  0  1  N  N  N  51.928   0.800  -17.287   6.522   2.776  -0.306  H5   35Z  38  
35Z  H6   H6   H  0  1  N  N  N  52.626   1.044  -19.628   4.324   1.687  -0.132  H6   35Z  39  
35Z  H7   H7   H  0  1  N  N  N  54.313  -2.911  -19.504   6.241  -2.142   0.021  H7   35Z  40  
35Z  H8   H8   H  0  1  N  N  N  55.912  -2.186  -23.498   2.558  -3.983   0.318  H8   35Z  41  
35Z  H9   H9   H  0  1  N  N  N  55.018  -0.344  -24.841   0.463  -2.654   0.331  H9   35Z  42  
35Z  H10  H10  H  0  1  N  N  N  54.152   1.383  -25.975   1.112   2.085   0.001  H10  35Z  43  
35Z  H11  H11  H  0  1  N  N  N  50.182   5.851  -25.582  -3.585   1.962   1.985  H11  35Z  44  
35Z  H12  H12  H  0  1  N  N  N  49.766   4.115  -25.778  -4.844   2.138   0.749  H12  35Z  45  
35Z  H13  H13  H  0  1  N  N  N  51.406   5.320  -27.489  -3.562   3.960   0.169  H13  35Z  46  
35Z  H14  H14  H  0  1  N  N  N  51.951   8.259  -20.722  -7.054  -2.242   1.438  H14  35Z  47  
35Z  H16  H16  H  0  1  N  N  N  52.552   7.649  -18.199  -8.828  -2.964  -0.936  H16  35Z  48  
35Z  H17  H17  H  0  1  N  N  N  51.299   6.261  -18.261  -8.857  -3.701   0.783  H17  35Z  49  
35Z  H19  H19  H  0  1  N  N  N  52.076   2.436  -22.484  -1.256  -1.337   0.332  H19  35Z  50  
35Z  H20  H20  H  0  1  N  N  N  49.322   3.516  -23.670  -3.524   1.389  -1.741  H20  35Z  51  
35Z  H21  H21  H  0  1  N  N  N  50.482   3.711  -22.313  -3.617  -0.381  -1.573  H21  35Z  52  
35Z  H22  H22  H  0  1  N  N  N  48.822   5.956  -23.600  -5.737   1.644  -0.720  H22  35Z  53  
35Z  H23  H23  H  0  1  N  N  N  48.530   5.207  -21.994  -5.854   0.482  -2.067  H23  35Z  54  
35Z  H24  H24  H  0  1  N  N  N  51.895   7.635  -22.730  -5.683   0.487   1.757  H24  35Z  55  
35Z  H25  H25  H  0  1  N  N  N  50.639   7.354  -23.983  -5.771  -1.292   1.735  H25  35Z  56  
35Z  H26  H26  H  0  1  N  N  N  52.716   5.349  -22.944  -3.566  -1.430   0.675  H26  35Z  57  
35Z  H27  H27  H  0  1  N  N  N  52.632   6.067  -24.588  -3.439  -0.421   2.136  H27  35Z  58  
#   #
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
35Z  O24  C23  DOUB  N  N   1  
35Z  C23  N22  SING  N  N   2  
35Z  C23  C17  SING  N  N   3  
35Z  N22  C21  SING  N  N   4  
35Z  C21  C20  SING  N  N   5  
35Z  C17  C16  SING  Y  N   6  
35Z  C17  C18  DOUB  Y  N   7  
35Z  C16  C15  DOUB  Y  N   8  
35Z  C18  C20  SING  N  N   9  
35Z  C18  N19  SING  Y  N  10  
35Z  C20  C29  SING  N  N  11  
35Z  C20  C25  SING  N  N  12  
35Z  C15  N19  SING  Y  N  13  
35Z  C15  C13  SING  N  N  14  
35Z  C12  C13  DOUB  Y  N  15  
35Z  C12  C11  SING  Y  N  16  
35Z  C29  C28  SING  N  N  17  
35Z  C13  N14  SING  Y  N  18  
35Z  C25  C26  SING  N  N  19  
35Z  C28  N27  SING  N  N  20  
35Z  C11  N10  DOUB  Y  N  21  
35Z  C26  N27  SING  N  N  22  
35Z  N27  C30  SING  N  N  23  
35Z  N14  C9   DOUB  Y  N  24  
35Z  N10  C9   SING  Y  N  25  
35Z  C9   C7   SING  N  N  26  
35Z  C30  C32  SING  N  N  27  
35Z  C30  O31  DOUB  N  N  28  
35Z  C32  C33  DOUB  N  N  29  
35Z  C7   C6   DOUB  Y  N  30  
35Z  C7   C8   SING  Y  N  31  
35Z  C6   C5   SING  Y  N  32  
35Z  C8   C3   DOUB  Y  N  33  
35Z  C5   C4   DOUB  Y  N  34  
35Z  C3   C4   SING  Y  N  35  
35Z  C3   O2   SING  N  N  36  
35Z  O2   C1   SING  N  N  37  
35Z  C1   H1   SING  N  N  38  
35Z  C1   H2   SING  N  N  39  
35Z  C1   H3   SING  N  N  40  
35Z  C4   H4   SING  N  N  41  
35Z  C5   H5   SING  N  N  42  
35Z  C6   H6   SING  N  N  43  
35Z  C8   H7   SING  N  N  44  
35Z  C11  H8   SING  N  N  45  
35Z  C12  H9   SING  N  N  46  
35Z  C16  H10  SING  N  N  47  
35Z  C21  H11  SING  N  N  48  
35Z  C21  H12  SING  N  N  49  
35Z  N22  H13  SING  N  N  50  
35Z  C32  H14  SING  N  N  51  
35Z  C33  H16  SING  N  N  52  
35Z  C33  H17  SING  N  N  53  
35Z  N19  H19  SING  N  N  54  
35Z  C25  H20  SING  N  N  55  
35Z  C25  H21  SING  N  N  56  
35Z  C26  H22  SING  N  N  57  
35Z  C26  H23  SING  N  N  58  
35Z  C28  H24  SING  N  N  59  
35Z  C28  H25  SING  N  N  60  
35Z  C29  H26  SING  N  N  61  
35Z  C29  H27  SING  N  N  62  
#   #
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
35Z  InChI             InChI                 1.03   "InChI=1S/C25H25N5O3/c1-3-21(31)30-11-8-25(9-12-30)15-27-24(32)18-14-20(28-22(18)25)19-7-10-26-23(29-19)16-5-4-6-17(13-16)33-2/h3-7,10,13-14,28H,1,8-9,11-12,15H2,2H3,(H,27,32)"  
35Z  InChIKey          InChI                 1.03   XYZWQPFTGADMOX-UHFFFAOYSA-N  
35Z  SMILES_CANONICAL  CACTVS                3.385  "COc1cccc(c1)c2nccc(n2)c3[nH]c4c(c3)C(=O)NCC45CCN(CC5)C(=O)C=C"  
35Z  SMILES            CACTVS                3.385  "COc1cccc(c1)c2nccc(n2)c3[nH]c4c(c3)C(=O)NCC45CCN(CC5)C(=O)C=C"  
35Z  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1)c2nccc(n2)c3cc4c([nH]3)C5(CCN(CC5)C(=O)C=C)CNC4=O"  
35Z  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1)c2nccc(n2)c3cc4c([nH]3)C5(CCN(CC5)C(=O)C=C)CNC4=O"  
#
_pdbx_chem_comp_identifier.comp_id          35Z
_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-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-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
35Z  "Create component"  2021-06-23  PDBE  
35Z  "Initial release"   2021-10-20  RCSB  
##
