data_7QU
#

_chem_comp.id                                   7QU
_chem_comp.name                                 "1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H26 Cl N7 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-08-18
_chem_comp.pdbx_modified_date                   2022-01-14
_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                       439.941
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7QU
_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       7RUN
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
7QU  C1   C1   C   0  1  N  N  N  -23.928   88.210  -3.170  -7.213  -1.769  -0.079  C1   7QU   1  
7QU  C2   C2   C   0  1  N  N  N  -25.562   89.617  -1.857  -4.975  -1.459   0.877  C2   7QU   2  
7QU  C3   C3   C   0  1  N  N  N  -26.534   90.671  -2.344  -4.349  -0.093   1.178  C3   7QU   3  
7QU  C11  C4   C   0  1  Y  N  N  -23.960   97.443  -3.858   2.092   0.672   0.017  C11  7QU   4  
7QU  C12  C5   C   0  1  Y  N  N  -25.055   98.214  -4.399   2.556   2.065   0.032  C12  7QU   5  
7QU  C13  C6   C   0  1  Y  N  N  -25.294   99.512  -4.966   3.805   2.696  -0.041  C13  7QU   6  
7QU  C14  C7   C   0  1  Y  N  N  -27.544   98.950  -5.224   2.737   4.735   0.119  C14  7QU   7  
7QU  C15  C8   C   0  1  Y  N  N  -26.199   97.370  -4.330   1.403   2.860   0.153  C15  7QU   8  
7QU  C16  C9   C   0  1  Y  N  N  -22.586   97.862  -3.648   2.936  -0.542  -0.095  C16  7QU   9  
7QU  C17  C10  C   0  1  Y  N  N  -22.355   99.154  -3.184   3.892  -0.638  -1.105  C17  7QU  10  
7QU  C18  C11  C   0  1  Y  N  N  -21.063   99.582  -2.950   4.676  -1.770  -1.209  C18  7QU  11  
7QU  C19  C12  C   0  1  Y  N  N  -20.015   98.718  -3.183   4.518  -2.810  -0.312  C19  7QU  12  
7QU  C20  C13  C   0  1  Y  N  N  -20.212   97.405  -3.662   3.566  -2.723   0.699  C20  7QU  13  
7QU  C21  C14  C   0  1  Y  N  N  -21.540   96.985  -3.896   2.779  -1.587   0.813  C21  7QU  14  
7QU  N    N1   N   0  1  N  N  N  -24.414   89.457  -2.757  -5.956  -1.299  -0.207  N    7QU  15  
7QU  C    C15  C   0  1  N  N  N  -22.738   88.140  -4.095  -8.199  -1.599  -1.205  C    7QU  16  
7QU  O    O1   O   0  1  N  N  N  -24.481   87.179  -2.787  -7.548  -2.332   0.942  O    7QU  17  
7QU  C10  C16  C   0  1  Y  N  N  -24.454   96.190  -3.508   0.742   0.714   0.130  C10  7QU  18  
7QU  C4   C17  C   0  1  N  N  N  -24.848   91.765  -3.642  -4.881   0.720  -1.049  C4   7QU  19  
7QU  C5   C18  C   0  1  N  N  N  -23.817   90.730  -3.234  -5.528  -0.613  -1.436  C5   7QU  20  
7QU  C6   C19  C   0  1  N  N  N  -26.873   92.975  -2.973  -3.051   1.708   0.203  C6   7QU  21  
7QU  C7   C20  C   0  1  N  N  N  -26.665   93.698  -4.358  -1.958   1.996  -0.840  C7   7QU  22  
7QU  C8   C21  C   0  1  N  N  N  -26.823   95.076  -3.635  -1.068   2.444   0.332  C8   7QU  23  
7QU  C9   C22  C   0  1  N  N  N  -26.915   94.361  -2.244  -1.916   1.523   1.225  C9   7QU  24  
7QU  N1   N2   N   0  1  N  N  N  -25.870   91.955  -2.605  -3.809   0.478  -0.063  N1   7QU  25  
7QU  N2   N3   N   0  1  Y  N  N  -25.830   96.148  -3.796   0.327   2.016   0.206  N2   7QU  26  
7QU  N3   N4   N   0  1  N  N  N  -24.309  100.438  -5.153   4.967   1.956  -0.161  N3   7QU  27  
7QU  N4   N5   N   0  1  Y  N  N  -26.558   99.880  -5.378   3.845   4.025   0.006  N4   7QU  28  
7QU  N5   N6   N   0  1  Y  N  N  -27.474   97.702  -4.731   1.545   4.185   0.191  N5   7QU  29  
7QU  N6   N7   N   0  1  N  N  N  -19.154   96.559  -3.894   3.408  -3.777   1.603  N6   7QU  30  
7QU  CL   CL1  CL  0  0  N  N  N  -18.422   99.298  -2.871   5.508  -4.230  -0.449  CL   7QU  31  
7QU  H1   H1   H   0  1  N  N  N  -26.091   88.655  -1.784  -4.198  -2.158   0.568  H1   7QU  32  
7QU  H2   H2   H   0  1  N  N  N  -25.193   89.909  -0.863  -5.475  -1.837   1.769  H2   7QU  33  
7QU  H3   H3   H   0  1  N  N  N  -27.308   90.821  -1.577  -5.109   0.574   1.585  H3   7QU  34  
7QU  H4   H4   H   0  1  N  N  N  -27.003   90.318  -3.274  -3.544  -0.214   1.903  H4   7QU  35  
7QU  H5   H5   H   0  1  N  N  N  -28.526   99.263  -5.546   2.814   5.812   0.154  H5   7QU  36  
7QU  H6   H6   H   0  1  N  N  N  -23.186   99.821  -3.007   4.018   0.172  -1.808  H6   7QU  37  
7QU  H7   H7   H   0  1  N  N  N  -20.876  100.582  -2.589   5.417  -1.842  -1.992  H7   7QU  38  
7QU  H8   H8   H   0  1  N  N  N  -21.740   95.990  -4.265   2.040  -1.517   1.597  H8   7QU  39  
7QU  H9   H9   H   0  1  N  N  N  -22.509   87.088  -4.319  -8.737  -0.660  -1.079  H9   7QU  40  
7QU  H10  H10  H   0  1  N  N  N  -22.969   88.672  -5.030  -7.667  -1.589  -2.156  H10  7QU  41  
7QU  H11  H11  H   0  1  N  N  N  -21.869   88.609  -3.611  -8.908  -2.428  -1.195  H11  7QU  42  
7QU  H12  H12  H   0  1  N  N  N  -23.876   95.382  -3.085   0.093  -0.149   0.154  H12  7QU  43  
7QU  H13  H13  H   0  1  N  N  N  -24.339   92.724  -3.820  -4.459   1.191  -1.938  H13  7QU  44  
7QU  H14  H14  H   0  1  N  N  N  -25.339   91.433  -4.569  -5.633   1.377  -0.611  H14  7QU  45  
7QU  H15  H15  H   0  1  N  N  N  -23.180   90.512  -4.104  -4.804  -1.232  -1.966  H15  7QU  46  
7QU  H16  H16  H   0  1  N  N  N  -23.202   91.151  -2.425  -6.393  -0.429  -2.075  H16  7QU  47  
7QU  H17  H17  H   0  1  N  N  N  -27.881   92.534  -2.954  -3.693   2.563   0.414  H17  7QU  48  
7QU  H18  H18  H   0  1  N  N  N  -27.447   93.485  -5.102  -1.594   1.104  -1.349  H18  7QU  49  
7QU  H19  H19  H   0  1  N  N  N  -25.675   93.535  -4.810  -2.213   2.803  -1.527  H19  7QU  50  
7QU  H20  H20  H   0  1  N  N  N  -27.821   95.471  -3.877  -1.167   3.501   0.577  H20  7QU  51  
7QU  H21  H21  H   0  1  N  N  N  -26.057   94.549  -1.582  -2.137   1.947   2.204  H21  7QU  52  
7QU  H22  H22  H   0  1  N  N  N  -27.849   94.555  -1.697  -1.541   0.501   1.280  H22  7QU  53  
7QU  H24  H24  H   0  1  N  N  N  -24.697  101.257  -5.575   4.924   0.987  -0.195  H24  7QU  54  
7QU  H25  H25  H   0  1  N  N  N  -23.905  100.678  -4.270   5.826   2.405  -0.211  H25  7QU  55  
7QU  H26  H26  H   0  1  N  N  N  -18.298   97.027  -3.673   3.961  -4.569   1.526  H26  7QU  56  
7QU  H27  H27  H   0  1  N  N  N  -19.246   95.745  -3.321   2.744  -3.716   2.308  H27  7QU  57  
#   #
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
7QU  N4   C14  DOUB  Y  N   1  
7QU  N4   C13  SING  Y  N   2  
7QU  C14  N5   SING  Y  N   3  
7QU  N3   C13  SING  N  N   4  
7QU  C13  C12  DOUB  Y  N   5  
7QU  N5   C15  DOUB  Y  N   6  
7QU  C12  C15  SING  Y  N   7  
7QU  C12  C11  SING  Y  N   8  
7QU  C7   C8   SING  N  N   9  
7QU  C7   C6   SING  N  N  10  
7QU  C15  N2   SING  Y  N  11  
7QU  C    C1   SING  N  N  12  
7QU  C21  C20  DOUB  Y  N  13  
7QU  C21  C16  SING  Y  N  14  
7QU  N6   C20  SING  N  N  15  
7QU  C11  C16  SING  N  N  16  
7QU  C11  C10  DOUB  Y  N  17  
7QU  N2   C8   SING  N  N  18  
7QU  N2   C10  SING  Y  N  19  
7QU  C20  C19  SING  Y  N  20  
7QU  C16  C17  DOUB  Y  N  21  
7QU  C4   C5   SING  N  N  22  
7QU  C4   N1   SING  N  N  23  
7QU  C8   C9   SING  N  N  24  
7QU  C5   N    SING  N  N  25  
7QU  C17  C18  SING  Y  N  26  
7QU  C19  C18  DOUB  Y  N  27  
7QU  C19  CL   SING  N  N  28  
7QU  C1   O    DOUB  N  N  29  
7QU  C1   N    SING  N  N  30  
7QU  C6   N1   SING  N  N  31  
7QU  C6   C9   SING  N  N  32  
7QU  N    C2   SING  N  N  33  
7QU  N1   C3   SING  N  N  34  
7QU  C3   C2   SING  N  N  35  
7QU  C2   H1   SING  N  N  36  
7QU  C2   H2   SING  N  N  37  
7QU  C3   H3   SING  N  N  38  
7QU  C3   H4   SING  N  N  39  
7QU  C14  H5   SING  N  N  40  
7QU  C17  H6   SING  N  N  41  
7QU  C18  H7   SING  N  N  42  
7QU  C21  H8   SING  N  N  43  
7QU  C    H9   SING  N  N  44  
7QU  C    H10  SING  N  N  45  
7QU  C    H11  SING  N  N  46  
7QU  C10  H12  SING  N  N  47  
7QU  C4   H13  SING  N  N  48  
7QU  C4   H14  SING  N  N  49  
7QU  C5   H15  SING  N  N  50  
7QU  C5   H16  SING  N  N  51  
7QU  C6   H17  SING  N  N  52  
7QU  C7   H18  SING  N  N  53  
7QU  C7   H19  SING  N  N  54  
7QU  C8   H20  SING  N  N  55  
7QU  C9   H21  SING  N  N  56  
7QU  C9   H22  SING  N  N  57  
7QU  N3   H24  SING  N  N  58  
7QU  N3   H25  SING  N  N  59  
7QU  N6   H26  SING  N  N  60  
7QU  N6   H27  SING  N  N  61  
#   #
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
7QU  SMILES            ACDLabs               12.01  "Clc1ccc(cc1N)c1cn(C2CC(C2)N2CCN(CC2)C(C)=O)c2ncnc(N)c21"  
7QU  InChI             InChI                 1.03   "InChI=1S/C22H26ClN7O/c1-13(31)28-4-6-29(7-5-28)15-9-16(10-15)30-11-17(14-2-3-18(23)19(24)8-14)20-21(25)26-12-27-22(20)30/h2-3,8,11-12,15-16H,4-7,9-10,24H2,1H3,(H2,25,26,27)/t15-,16+"  
7QU  InChIKey          InChI                 1.03   YFVCYTODGMGPAD-IYBDPMFKSA-N  
7QU  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N1CCN(CC1)[C@@H]2C[C@@H](C2)n3cc(c4ccc(Cl)c(N)c4)c5c(N)ncnc35"  
7QU  SMILES            CACTVS                3.385  "CC(=O)N1CCN(CC1)[CH]2C[CH](C2)n3cc(c4ccc(Cl)c(N)c4)c5c(N)ncnc35"  
7QU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)C2CC(C2)n3cc(c4c3ncnc4N)c5ccc(c(c5)N)Cl"  
7QU  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CCN(CC1)C2CC(C2)n3cc(c4c3ncnc4N)c5ccc(c(c5)N)Cl"  
#   #
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
7QU  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one"  
7QU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-[4-[3-[4-azanyl-5-(3-azanyl-4-chloranyl-phenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]piperazin-1-yl]ethanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
7QU  "Create component"  2021-08-18  RCSB  
7QU  "Initial release"   2022-01-19  RCSB  
##
