data_G0U
#

_chem_comp.id                                   G0U
_chem_comp.name                                 "4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H27 N7 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-14
_chem_comp.pdbx_modified_date                   2021-05-07
_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                       445.517
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    G0U
_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       7CJA
_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
G0U  C10  C1   C  0  1  Y  N  N   3.240  33.267  12.782  -2.943  -3.058   0.390  C10   G0U   1  
G0U  N12  N1   N  0  1  Y  N  N   2.005  31.722  11.809  -0.748  -3.354   0.613  N12   G0U   2  
G0U  C13  C2   C  0  1  N  N  N   4.234  33.949  13.702  -4.352  -3.306   0.337  C13   G0U   3  
G0U  C15  C3   C  0  1  Y  N  N   2.341  35.184  11.267  -2.687  -0.465  -0.114  C15   G0U   4  
G0U  C17  C4   C  0  1  N  N  N   2.598  37.598  11.257  -4.452   1.195  -0.577  C17   G0U   5  
G0U  C20  C5   C  0  1  N  N  N   1.063  40.453  12.833  -8.027   1.745   0.525  C20   G0U   6  
G0U  C21  C6   C  0  1  N  N  N   1.374  39.463  14.121  -7.903   2.740  -0.643  C21   G0U   7  
G0U  C22  C7   C  0  1  N  N  N   1.717  38.277  13.549  -6.446   2.651  -1.144  C22   G0U   8  
G0U  C24  C8   C  0  1  Y  N  N  -0.460  37.264   9.064   2.292  -0.246  -0.719  C24   G0U   9  
G0U  C26  C9   C  0  1  Y  N  N  -0.491  38.699   7.133   4.533   0.385  -0.135  C26   G0U  10  
G0U  C01  C10  C  0  1  N  N  N  -0.212  35.394   4.720   3.217   3.934   1.416  C01   G0U  11  
G0U  C03  C11  C  0  1  Y  N  N  -0.144  36.356   6.856   2.709   1.868   0.355  C03   G0U  12  
G0U  C04  C12  C  0  1  Y  N  N  -0.229  36.179   8.213   1.819   0.949  -0.198  C04   G0U  13  
G0U  C06  C13  C  0  1  Y  N  N   0.797  34.445   9.720  -0.476   0.209  -0.089  C06   G0U  14  
G0U  C08  C14  C  0  1  Y  N  N   1.727  32.899  11.173  -0.893  -2.021   0.330  C08   G0U  15  
G0U  C09  C15  C  0  1  Y  N  N   2.487  33.885  11.770  -2.265  -1.769   0.179  C09   G0U  16  
G0U  C11  C16  C  0  1  Y  N  N   2.911  31.919  12.772  -1.963  -3.968   0.650  C11   G0U  17  
G0U  C18  C17  C  0  1  N  N  N   2.618  38.693  12.309  -5.976   1.245  -0.697  C18   G0U  18  
G0U  C19  C18  C  0  1  N  N  N   1.918  40.056  11.835  -6.642   1.087   0.692  C19   G0U  19  
G0U  C25  C19  C  0  1  Y  N  N  -0.586  38.536   8.521   3.644  -0.529  -0.686  C25   G0U  20  
G0U  C27  C20  C  0  1  Y  N  N  -0.267  37.610   6.309   4.064   1.585   0.382  C27   G0U  21  
G0U  C29  C21  C  0  1  N  N  N  -0.557  41.386   7.300   6.940   1.035   0.343  C29   G0U  22  
G0U  C30  C22  C  0  1  N  N  N  -1.147  42.348   6.504   8.272   0.466  -0.195  C30   G0U  23  
G0U  C31  C23  C  0  1  N  N  N  -0.981  41.848   5.064   7.945  -1.040  -0.319  C31   G0U  24  
G0U  C32  C24  C  0  1  N  N  N  -0.905  40.263   5.193   6.440  -1.081  -0.474  C32   G0U  25  
G0U  N05  N2   N  0  1  N  N  N  -0.088  34.797   8.643   0.446   1.233  -0.228  N05   G0U  26  
G0U  N07  N3   N  0  1  Y  N  N   0.883  33.215  10.145  -0.039  -1.008   0.188  N07   G0U  27  
G0U  N14  N4   N  0  1  N  N  N   4.972  34.458  14.382  -5.470  -3.503   0.296  N14   G0U  28  
G0U  N16  N5   N  0  1  N  N  N   3.072  36.325  11.758  -4.030  -0.174  -0.270  N16   G0U  29  
G0U  N23  N6   N  0  1  Y  N  N   1.503  35.390  10.259  -1.765   0.486  -0.238  N23   G0U  30  
G0U  N28  N7   N  0  1  N  N  N  -0.641  40.006   6.519   5.903   0.096  -0.102  N28   G0U  31  
G0U  O02  O1   O  0  1  N  N  N   0.064  35.227   6.080   2.248   3.040   0.866  O02   G0U  32  
G0U  O33  O2   O  0  1  N  N  N  -1.041  39.484   4.297   5.810  -2.036  -0.876  O33   G0U  33  
G0U  H1   H1   H  0  1  N  N  N   1.590  30.840  11.586   0.101  -3.798   0.768  H121  G0U  34  
G0U  H2   H2   H  0  1  N  N  N   3.240  37.906  10.418  -4.002   1.512  -1.518  H171  G0U  35  
G0U  H3   H3   H  0  1  N  N  N   1.565  37.472  10.901  -4.129   1.862   0.222  H172  G0U  36  
G0U  H4   H4   H  0  1  N  N  N   1.252  41.502  13.103  -8.302   2.273   1.438  H201  G0U  37  
G0U  H5   H5   H  0  1  N  N  N   0.018  40.341  12.508  -8.776   0.988   0.292  H202  G0U  38  
G0U  H6   H6   H  0  1  N  N  N   2.202  39.859  14.727  -8.590   2.465  -1.442  H211  G0U  39  
G0U  H7   H7   H  0  1  N  N  N   0.480  39.349  14.751  -8.118   3.751  -0.296  H212  G0U  40  
G0U  H8   H8   H  0  1  N  N  N   0.822  37.731  13.216  -6.411   2.738  -2.230  H221  G0U  41  
G0U  H9   H9   H  0  1  N  N  N   2.286  37.653  14.254  -5.835   3.425  -0.680  H222  G0U  42  
G0U  H10  H10  H  0  1  N  N  N  -0.539  37.115  10.131   1.602  -0.958  -1.148  H241  G0U  43  
G0U  H11  H11  H  0  1  N  N  N  -0.019  34.451   4.188   3.740   3.443   2.237  H013  G0U  44  
G0U  H12  H12  H  0  1  N  N  N  -1.267  35.678   4.592   3.934   4.214   0.644  H012  G0U  45  
G0U  H13  H13  H  0  1  N  N  N   0.433  36.185   4.310   2.717   4.829   1.788  H011  G0U  46  
G0U  H14  H14  H  0  1  N  N  N   3.316  31.162  13.427  -2.124  -5.017   0.853  H111  G0U  47  
G0U  H15  H15  H  0  1  N  N  N   3.646  38.899  12.643  -6.332   0.481  -1.389  H181  G0U  48  
G0U  H16  H16  H  0  1  N  N  N   2.681  40.830  11.665  -6.062   1.606   1.454  H191  G0U  49  
G0U  H17  H17  H  0  1  N  N  N   1.356  39.885  10.905  -6.749   0.032   0.946  H192  G0U  50  
G0U  H18  H18  H  0  1  N  N  N  -0.755  39.389   9.161   4.010  -1.462  -1.087  H251  G0U  51  
G0U  H19  H19  H  0  1  N  N  N  -0.189  37.745   5.240   4.756   2.296   0.810  H271  G0U  52  
G0U  H20  H20  H  0  1  N  N  N   0.495  41.648   7.489   6.963   1.084   1.431  H291  G0U  53  
G0U  H21  H21  H  0  1  N  N  N  -1.093  41.309   8.257   6.756   2.025  -0.075  H292  G0U  54  
G0U  H22  H22  H  0  1  N  N  N  -0.643  43.317   6.635   8.514   0.894  -1.168  H301  G0U  55  
G0U  H23  H23  H  0  1  N  N  N  -2.213  42.453   6.754   9.082   0.633   0.515  H302  G0U  56  
G0U  H24  H24  H  0  1  N  N  N  -0.057  42.246   4.619   8.431  -1.465  -1.197  H311  G0U  57  
G0U  H25  H25  H  0  1  N  N  N  -1.842  42.146   4.448   8.250  -1.571   0.583  H312  G0U  58  
G0U  H26  H26  H  0  1  N  N  N  -0.614  34.081   8.183   0.142   2.147  -0.345  H051  G0U  59  
G0U  H27  H27  H  0  1  N  N  N   4.030  36.221  11.492  -4.693  -0.876  -0.177  H161  G0U  60  
#   #
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
G0U  O33  C32  DOUB  N  N   1  
G0U  C01  O02  SING  N  N   2  
G0U  C31  C32  SING  N  N   3  
G0U  C31  C30  SING  N  N   4  
G0U  C32  N28  SING  N  N   5  
G0U  O02  C03  SING  N  N   6  
G0U  C27  C03  DOUB  Y  N   7  
G0U  C27  C26  SING  Y  N   8  
G0U  C30  C29  SING  N  N   9  
G0U  N28  C26  SING  N  N  10  
G0U  N28  C29  SING  N  N  11  
G0U  C03  C04  SING  Y  N  12  
G0U  C26  C25  DOUB  Y  N  13  
G0U  C04  N05  SING  N  N  14  
G0U  C04  C24  DOUB  Y  N  15  
G0U  C25  C24  SING  Y  N  16  
G0U  N05  C06  SING  N  N  17  
G0U  C06  N07  DOUB  Y  N  18  
G0U  C06  N23  SING  Y  N  19  
G0U  N07  C08  SING  Y  N  20  
G0U  N23  C15  DOUB  Y  N  21  
G0U  C08  C09  DOUB  Y  N  22  
G0U  C08  N12  SING  Y  N  23  
G0U  C17  N16  SING  N  N  24  
G0U  C17  C18  SING  N  N  25  
G0U  C15  N16  SING  N  N  26  
G0U  C15  C09  SING  Y  N  27  
G0U  C09  C10  SING  Y  N  28  
G0U  N12  C11  SING  Y  N  29  
G0U  C19  C18  SING  N  N  30  
G0U  C19  C20  SING  N  N  31  
G0U  C18  C22  SING  N  N  32  
G0U  C11  C10  DOUB  Y  N  33  
G0U  C10  C13  SING  N  N  34  
G0U  C20  C21  SING  N  N  35  
G0U  C22  C21  SING  N  N  36  
G0U  C13  N14  TRIP  N  N  37  
G0U  N12  H1   SING  N  N  38  
G0U  C17  H2   SING  N  N  39  
G0U  C17  H3   SING  N  N  40  
G0U  C20  H4   SING  N  N  41  
G0U  C20  H5   SING  N  N  42  
G0U  C21  H6   SING  N  N  43  
G0U  C21  H7   SING  N  N  44  
G0U  C22  H8   SING  N  N  45  
G0U  C22  H9   SING  N  N  46  
G0U  C24  H10  SING  N  N  47  
G0U  C01  H11  SING  N  N  48  
G0U  C01  H12  SING  N  N  49  
G0U  C01  H13  SING  N  N  50  
G0U  C11  H14  SING  N  N  51  
G0U  C18  H15  SING  N  N  52  
G0U  C19  H16  SING  N  N  53  
G0U  C19  H17  SING  N  N  54  
G0U  C25  H18  SING  N  N  55  
G0U  C27  H19  SING  N  N  56  
G0U  C29  H20  SING  N  N  57  
G0U  C29  H21  SING  N  N  58  
G0U  C30  H22  SING  N  N  59  
G0U  C30  H23  SING  N  N  60  
G0U  C31  H24  SING  N  N  61  
G0U  C31  H25  SING  N  N  62  
G0U  N05  H26  SING  N  N  63  
G0U  N16  H27  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
G0U  InChI             InChI                 1.03   "InChI=1S/C24H27N7O2/c1-33-19-11-17(31-10-4-7-20(31)32)8-9-18(19)28-24-29-22(26-13-15-5-2-3-6-15)21-16(12-25)14-27-23(21)30-24/h8-9,11,14-15H,2-7,10,13H2,1H3,(H3,26,27,28,29,30)"  
G0U  InChIKey          InChI                 1.03   HNTNJDLDWXMVRF-UHFFFAOYSA-N  
G0U  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(ccc1Nc2nc(NCC3CCCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O"  
G0U  SMILES            CACTVS                3.385  "COc1cc(ccc1Nc2nc(NCC3CCCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O"  
G0U  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NCC4CCCC4)N5CCCC5=O"  
G0U  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NCC4CCCC4)N5CCCC5=O"  
#
_pdbx_chem_comp_identifier.comp_id          G0U
_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       "4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
G0U  "Create component"  2020-07-14  PDBJ  
G0U  "Initial release"   2021-05-12  RCSB  
##
