data_UTY
#

_chem_comp.id                                   UTY
_chem_comp.name                                 "3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H29 N7 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-02
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       511.575
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UTY
_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       6X86
_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
UTY  N1   N1   N  0  1  N  N  N  25.984  23.535   -8.853   7.106   0.694   0.361  N1   UTY   1  
UTY  N3   N2   N  0  1  Y  N  N  25.693  19.050   -7.196   2.126   0.651   0.634  N3   UTY   2  
UTY  C4   C1   C  0  1  N  N  N  25.910  22.875   -7.541   6.149   1.804   0.237  C4   UTY   3  
UTY  C5   C2   C  0  1  N  N  N  26.370  24.822   -9.068   8.286   0.723  -0.289  C5   UTY   4  
UTY  C6   C3   C  0  1  N  N  N  26.778  25.669   -7.875   8.590   1.843  -1.250  C6   UTY   5  
UTY  C7   C4   C  0  1  Y  N  N  25.644  19.522   -8.454   3.109  -0.239   0.627  C7   UTY   6  
UTY  C8   C5   C  0  1  Y  N  N  24.689  17.646   -9.291   1.658  -1.980   0.221  C8   UTY   7  
UTY  C10  C6   C  0  1  Y  N  N  25.223  17.810   -7.026   0.874   0.279   0.438  C10  UTY   8  
UTY  C13  C7   C  0  1  Y  N  N  24.190  13.490   -6.782  -2.328  -3.323  -0.434  C13  UTY   9  
UTY  C15  C8   C  0  1  N  N  N  22.710  11.719   -7.996  -4.834  -2.607  -0.621  C15  UTY  10  
UTY  C17  C9   C  0  1  N  N  N  20.178  11.703   -8.304  -6.439  -1.196   0.668  C17  UTY  11  
UTY  C20  C10  C  0  1  Y  N  N  21.295  14.648  -11.470  -5.529   1.526   0.789  C20  UTY  12  
UTY  C21  C11  C  0  1  Y  N  N  22.263  13.991  -12.234  -6.660   1.620   1.584  C21  UTY  13  
UTY  C22  C12  C  0  1  Y  N  N  22.755  14.576  -13.388  -7.554   2.652   1.344  C22  UTY  14  
UTY  C24  C13  C  0  1  Y  N  N  20.855  15.885  -11.956  -5.328   2.473  -0.215  C24  UTY  15  
UTY  C26  C14  C  0  1  Y  N  N  22.600  13.951   -8.535  -3.147  -1.043  -0.208  C26  UTY  16  
UTY  N6   N3   N  0  1  N  N  N  19.184  17.147  -10.438  -3.236   2.331  -1.698  N6   UTY  17  
UTY  C25  C15  C  0  1  N  N  N  19.920  16.616  -11.130  -4.161   2.394  -1.042  C25  UTY  18  
UTY  N5   N4   N  0  1  Y  N  N  21.295  16.468  -13.088  -6.209   3.446  -0.412  N5   UTY  19  
UTY  C23  C16  C  0  1  Y  N  N  22.254  15.809  -13.766  -7.294   3.554   0.326  C23  UTY  20  
UTY  C19  C17  C  0  1  N  N  N  20.757  14.087  -10.175  -4.528   0.423   1.011  C19  UTY  21  
UTY  N4   N5   N  0  1  N  N  N  21.721  13.311   -9.408  -4.328  -0.317  -0.242  N4   UTY  22  
UTY  C16  C18  C  0  1  N  N  N  21.513  11.890   -9.027  -5.451  -1.231  -0.499  C16  UTY  23  
UTY  C18  C19  C  0  1  N  N  N  21.644  10.972  -10.245  -6.157  -0.848  -1.801  C18  UTY  24  
UTY  O2   O1   O  0  1  N  N  N  23.142  10.640   -7.629  -5.411  -3.654  -0.835  O2   UTY  25  
UTY  C14  C20  C  0  1  Y  N  N  23.141  13.057   -7.603  -3.393  -2.410  -0.428  C14  UTY  26  
UTY  C12  C21  C  0  1  Y  N  N  24.651  14.798   -6.889  -1.053  -2.892  -0.223  C12  UTY  27  
UTY  C27  C22  C  0  1  Y  N  N  23.041  15.263   -8.623  -1.840  -0.615   0.001  C27  UTY  28  
UTY  C11  C23  C  0  1  Y  N  N  24.096  15.698   -7.814  -0.797  -1.535  -0.003  C11  UTY  29  
UTY  C9   C24  C  0  1  Y  N  N  24.694  17.033   -8.045   0.593  -1.074   0.221  C9   UTY  30  
UTY  N2   N6   N  0  1  Y  N  N  25.143  18.878   -9.522   2.883  -1.530   0.425  N2   UTY  31  
UTY  N    N7   N  0  1  N  N  N  26.199  20.745   -8.675   4.406   0.191   0.835  N    UTY  32  
UTY  C2   C25  C  0  1  N  N  N  26.323  21.382   -9.988   5.348  -0.934   0.809  C2   UTY  33  
UTY  C3   C26  C  0  1  N  N  N  26.679  21.579   -7.570   4.779   1.228  -0.137  C3   UTY  34  
UTY  C1   C27  C  0  1  N  N  R  25.594  22.715  -10.014   6.742  -0.446   1.216  C1   UTY  35  
UTY  C    C28  C  0  1  N  N  N  24.086  22.555  -10.112   7.756  -1.577   1.036  C    UTY  36  
UTY  O    O2   O  0  1  N  N  N  26.368  25.321  -10.184   9.104  -0.152  -0.099  O    UTY  37  
UTY  O1   O3   O  0  1  N  N  N  26.266  26.975   -8.081   9.892   1.652  -1.807  O1   UTY  38  
UTY  H1   H1   H  0  1  N  N  N  26.341  23.537   -6.776   6.076   2.332   1.188  H1   UTY  39  
UTY  H2   H2   H  0  1  N  N  N  24.858  22.668   -7.296   6.484   2.492  -0.539  H2   UTY  40  
UTY  H3   H3   H  0  1  N  N  N  26.359  25.243   -6.952   7.850   1.846  -2.050  H3   UTY  41  
UTY  H4   H4   H  0  1  N  N  N  27.875  25.704   -7.797   8.557   2.795  -0.721  H4   UTY  42  
UTY  H5   H5   H  0  1  N  N  N  24.292  17.089  -10.127   1.482  -3.033   0.058  H5   UTY  43  
UTY  H6   H6   H  0  1  N  N  N  25.258  17.387   -6.033   0.078   1.009   0.445  H6   UTY  44  
UTY  H7   H7   H  0  1  N  N  N  24.638  12.812   -6.070  -2.521  -4.372  -0.603  H7   UTY  45  
UTY  H8   H8   H  0  1  N  N  N  20.131  12.381   -7.439  -6.841  -0.188   0.773  H8   UTY  46  
UTY  H9   H9   H  0  1  N  N  N  19.352  11.931   -8.994  -7.254  -1.893   0.475  H9   UTY  47  
UTY  H10  H10  H  0  1  N  N  N  20.091  10.662   -7.959  -5.927  -1.480   1.587  H10  UTY  48  
UTY  H11  H11  H  0  1  N  N  N  22.629  13.023  -11.923  -6.841   0.904   2.372  H11  UTY  49  
UTY  H12  H12  H  0  1  N  N  N  23.512  14.082  -13.979  -8.446   2.752   1.946  H12  UTY  50  
UTY  H13  H13  H  0  1  N  N  N  22.655  16.270  -14.657  -7.989   4.359   0.137  H13  UTY  51  
UTY  H14  H14  H  0  1  N  N  N  20.418  14.927   -9.551  -3.580   0.852   1.335  H14  UTY  52  
UTY  H15  H15  H  0  1  N  N  N  19.902  13.437  -10.411  -4.900  -0.257   1.778  H15  UTY  53  
UTY  H16  H16  H  0  1  N  N  N  21.486   9.928   -9.937  -5.450  -0.910  -2.629  H16  UTY  54  
UTY  H17  H17  H  0  1  N  N  N  20.890  11.250  -10.996  -6.986  -1.533  -1.980  H17  UTY  55  
UTY  H18  H18  H  0  1  N  N  N  22.650  11.078  -10.678  -6.537   0.170  -1.723  H18  UTY  56  
UTY  H19  H19  H  0  1  N  N  N  25.454  15.129   -6.247  -0.237  -3.600  -0.225  H19  UTY  57  
UTY  H20  H20  H  0  1  N  N  N  22.571  15.947   -9.314  -1.636   0.431   0.171  H20  UTY  58  
UTY  H21  H21  H  0  1  N  N  N  25.890  20.720  -10.752   5.014  -1.704   1.505  H21  UTY  59  
UTY  H22  H22  H  0  1  N  N  N  27.388  21.549  -10.208   5.392  -1.349  -0.198  H22  UTY  60  
UTY  H23  H23  H  0  1  N  N  N  26.533  21.046   -6.619   4.034   2.023  -0.124  H23  UTY  61  
UTY  H24  H24  H  0  1  N  N  N  27.749  21.792   -7.710   4.829   0.791  -1.134  H24  UTY  62  
UTY  H25  H25  H  0  1  N  N  N  25.922  23.245  -10.921   6.728  -0.125   2.258  H25  UTY  63  
UTY  H26  H26  H  0  1  N  N  N  23.612  23.547  -10.127   7.867  -1.801  -0.025  H26  UTY  64  
UTY  H27  H27  H  0  1  N  N  N  23.834  22.014  -11.036   8.719  -1.271   1.445  H27  UTY  65  
UTY  H28  H28  H  0  1  N  N  N  23.720  21.987   -9.244   7.405  -2.467   1.559  H28  UTY  66  
UTY  H29  H29  H  0  1  N  N  N  26.019  27.079   -8.992  10.155   2.338  -2.437  H29  UTY  67  
#   #
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
UTY  C23  C22  DOUB  Y  N   1  
UTY  C23  N5   SING  Y  N   2  
UTY  C22  C21  SING  Y  N   3  
UTY  N5   C24  DOUB  Y  N   4  
UTY  C21  C20  DOUB  Y  N   5  
UTY  C24  C20  SING  Y  N   6  
UTY  C24  C25  SING  N  N   7  
UTY  C20  C19  SING  N  N   8  
UTY  C25  N6   TRIP  N  N   9  
UTY  C18  C16  SING  N  N  10  
UTY  O    C5   DOUB  N  N  11  
UTY  C19  N4   SING  N  N  12  
UTY  C    C1   SING  N  N  13  
UTY  C1   C2   SING  N  N  14  
UTY  C1   N1   SING  N  N  15  
UTY  C2   N    SING  N  N  16  
UTY  N2   C8   DOUB  Y  N  17  
UTY  N2   C7   SING  Y  N  18  
UTY  N4   C16  SING  N  N  19  
UTY  N4   C26  SING  N  N  20  
UTY  C8   C9   SING  Y  N  21  
UTY  C5   N1   SING  N  N  22  
UTY  C5   C6   SING  N  N  23  
UTY  C16  C17  SING  N  N  24  
UTY  C16  C15  SING  N  N  25  
UTY  N1   C4   SING  N  N  26  
UTY  N    C7   SING  N  N  27  
UTY  N    C3   SING  N  N  28  
UTY  C27  C26  DOUB  Y  N  29  
UTY  C27  C11  SING  Y  N  30  
UTY  C26  C14  SING  Y  N  31  
UTY  C7   N3   DOUB  Y  N  32  
UTY  O1   C6   SING  N  N  33  
UTY  C9   C11  SING  N  N  34  
UTY  C9   C10  DOUB  Y  N  35  
UTY  C15  O2   DOUB  N  N  36  
UTY  C15  C14  SING  N  N  37  
UTY  C11  C12  DOUB  Y  N  38  
UTY  C14  C13  DOUB  Y  N  39  
UTY  C3   C4   SING  N  N  40  
UTY  N3   C10  SING  Y  N  41  
UTY  C12  C13  SING  Y  N  42  
UTY  C4   H1   SING  N  N  43  
UTY  C4   H2   SING  N  N  44  
UTY  C6   H3   SING  N  N  45  
UTY  C6   H4   SING  N  N  46  
UTY  C8   H5   SING  N  N  47  
UTY  C10  H6   SING  N  N  48  
UTY  C13  H7   SING  N  N  49  
UTY  C17  H8   SING  N  N  50  
UTY  C17  H9   SING  N  N  51  
UTY  C17  H10  SING  N  N  52  
UTY  C21  H11  SING  N  N  53  
UTY  C22  H12  SING  N  N  54  
UTY  C23  H13  SING  N  N  55  
UTY  C19  H14  SING  N  N  56  
UTY  C19  H15  SING  N  N  57  
UTY  C18  H16  SING  N  N  58  
UTY  C18  H17  SING  N  N  59  
UTY  C18  H18  SING  N  N  60  
UTY  C12  H19  SING  N  N  61  
UTY  C27  H20  SING  N  N  62  
UTY  C2   H21  SING  N  N  63  
UTY  C2   H22  SING  N  N  64  
UTY  C3   H23  SING  N  N  65  
UTY  C3   H24  SING  N  N  66  
UTY  C1   H25  SING  N  N  67  
UTY  C    H26  SING  N  N  68  
UTY  C    H27  SING  N  N  69  
UTY  C    H28  SING  N  N  70  
UTY  O1   H29  SING  N  N  71  
#   #
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
UTY  SMILES            ACDLabs               12.01  "N5(CCN(c1ncc(cn1)c3ccc2C(=O)C(C)(N(c2c3)Cc4cccnc4C#N)C)CC5C)C(CO)=O"  
UTY  InChI             InChI                 1.03   "InChI=1S/C28H29N7O3/c1-18-15-33(9-10-34(18)25(37)17-36)27-31-13-21(14-32-27)19-6-7-22-24(11-19)35(28(2,3)26(22)38)16-20-5-4-8-30-23(20)12-29/h4-8,11,13-14,18,36H,9-10,15-17H2,1-3H3/t18-/m1/s1"  
UTY  InChIKey          InChI                 1.03   BTHCNWXORDNTOR-GOSISDBHSA-N  
UTY  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4C(=O)C(C)(C)N(Cc5cccnc5C#N)c4c3"  
UTY  SMILES            CACTVS                3.385  "C[CH]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4C(=O)C(C)(C)N(Cc5cccnc5C#N)c4c3"  
UTY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4c(c3)N(C(C4=O)(C)C)Cc5cccnc5C#N"  
UTY  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4c(c3)N(C(C4=O)(C)C)Cc5cccnc5C#N"  
#   #
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
UTY  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile"  
UTY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[[2,2-dimethyl-6-[2-[(3~{R})-3-methyl-4-(2-oxidanylethanoyl)piperazin-1-yl]pyrimidin-5-yl]-3-oxidanylidene-indol-1-yl]methyl]pyridine-2-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
UTY  "Create component"  2020-06-02  RCSB  
UTY  "Initial release"   2021-01-13  RCSB  
##
