data_NQT
#

_chem_comp.id                                   NQT
_chem_comp.name                                 "5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H26 Cl N7 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-11
_chem_comp.pdbx_modified_date                   2020-04-17
_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                       455.941
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NQT
_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       6TOK
_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
NQT  C11  C1   C   0  1  N  N  N  22.306  -13.724  18.360  -5.297   0.447  -0.166  C11  NQT   1  
NQT  C14  C2   C   0  1  N  N  N  23.338  -16.016  17.887  -7.152   0.489   1.508  C14  NQT   2  
NQT  C15  C3   C   0  1  N  N  N  22.511  -10.921  19.986  -3.620  -2.396  -0.119  C15  NQT   3  
NQT  C20  C4   C   0  1  Y  N  N  27.605  -10.980  13.528   2.646   2.932  -0.250  C20  NQT   4  
NQT  C21  C5   C   0  1  Y  N  N  27.408  -10.767  12.187   4.014   2.863  -0.063  C21  NQT   5  
NQT  CL   CL1  CL  0  0  N  N  N  29.076  -11.737  14.040   1.860   4.460  -0.499  CL   NQT   6  
NQT  N6   N1   N   0  1  Y  N  N  26.301  -10.223  11.664   4.582   1.680   0.123  N6   NQT   7  
NQT  C5   C6   C   0  1  Y  N  N  25.340   -9.897  12.555   3.860   0.572   0.133  C5   NQT   8  
NQT  N1   N2   N   0  1  Y  N  N  24.106   -9.406  12.032   4.498  -0.653   0.333  N1   NQT   9  
NQT  N    N3   N   0  1  Y  N  N  24.006   -9.046  10.736   3.881  -1.910   0.365  N    NQT  10  
NQT  C3   C7   C   0  1  Y  N  N  22.749   -8.675  10.550   4.802  -2.814   0.574  C3   NQT  11  
NQT  C4   C8   C   0  1  N  N  N  22.227   -8.216   9.245   4.573  -4.299   0.679  C4   NQT  12  
NQT  C2   C9   C   0  1  Y  N  N  22.008   -8.791  11.753   6.039  -2.167   0.683  C2   NQT  13  
NQT  C1   C10  C   0  1  Y  N  N  22.875   -9.259  12.694   5.831  -0.840   0.527  C1   NQT  14  
NQT  C    C11  C   0  1  N  N  N  22.604   -9.571  14.093   6.884   0.237   0.564  C    NQT  15  
NQT  C6   C12  C   0  1  Y  N  N  26.534  -10.549  14.378   1.912   1.743  -0.240  C6   NQT  16  
NQT  N2   N4   N   0  1  Y  N  N  25.411  -10.032  13.854   2.549   0.594  -0.042  N2   NQT  17  
NQT  N3   N5   N   0  1  N  N  N  26.523  -10.367  15.662   0.538   1.763  -0.428  N3   NQT  18  
NQT  C7   C13  C   0  1  Y  N  N  25.731  -10.410  16.754  -0.171   0.561  -0.533  C7   NQT  19  
NQT  C19  C14  C   0  1  Y  N  N  25.320   -9.074  16.942   0.426  -0.548  -1.122  C19  NQT  20  
NQT  C18  C15  C   0  1  Y  N  N  24.316   -8.678  17.806  -0.268  -1.737  -1.228  C18  NQT  21  
NQT  C17  C16  C   0  1  Y  N  N  23.722   -9.655  18.540  -1.565  -1.826  -0.746  C17  NQT  22  
NQT  C9   C17  C   0  1  Y  N  N  24.116  -10.991  18.371  -2.168  -0.714  -0.154  C9   NQT  23  
NQT  C8   C18  C   0  1  Y  N  N  25.090  -11.361  17.477  -1.469   0.478  -0.049  C8   NQT  24  
NQT  N5   N6   N   0  1  N  N  N  22.730   -9.622  19.538  -2.500  -2.860  -0.706  N5   NQT  25  
NQT  C16  C19  C   0  1  N  N  N  22.036   -8.452  20.016  -2.299  -4.219  -1.214  C16  NQT  26  
NQT  O1   O1   O   0  1  N  N  N  21.736  -11.262  20.813  -4.631  -3.045   0.073  O1   NQT  27  
NQT  N4   N7   N   0  1  N  N  N  23.369  -11.752  19.251  -3.449  -1.106   0.227  N4   NQT  28  
NQT  C10  C20  C   0  1  N  N  N  23.342  -13.194  19.371  -4.443  -0.258   0.890  C10  NQT  29  
NQT  C12  C21  C   0  1  N  N  N  22.105  -15.249  18.387  -6.335   1.332   0.526  C12  NQT  30  
NQT  O    O2   O   0  1  N  N  N  21.829  -15.589  19.689  -5.671   2.380   1.235  O    NQT  31  
NQT  C13  C22  C   0  1  N  N  N  20.908  -15.578  17.500  -7.269   1.939  -0.523  C13  NQT  32  
NQT  H1   H1   H   0  1  N  N  N  22.636  -13.439  17.350  -4.658   1.062  -0.799  H1   NQT  33  
NQT  H2   H2   H   0  1  N  N  N  21.339  -13.247  18.578  -5.806  -0.298  -0.778  H2   NQT  34  
NQT  H3   H3   H   0  1  N  N  N  24.202  -15.779  18.526  -6.487   0.057   2.256  H3   NQT  35  
NQT  H4   H4   H   0  1  N  N  N  23.138  -17.097  17.926  -7.891   1.120   2.001  H4   NQT  36  
NQT  H5   H5   H   0  1  N  N  N  23.557  -15.721  16.850  -7.659  -0.310   0.967  H5   NQT  37  
NQT  H6   H6   H   0  1  N  N  N  28.197  -11.057  11.509   4.613   3.761  -0.070  H6   NQT  38  
NQT  H7   H7   H   0  1  N  N  N  23.034   -8.239   8.498   4.655  -4.751  -0.309  H7   NQT  39  
NQT  H8   H8   H   0  1  N  N  N  21.411   -8.879   8.923   5.319  -4.737   1.342  H8   NQT  40  
NQT  H9   H9   H   0  1  N  N  N  21.848   -7.188   9.343   3.577  -4.485   1.082  H9   NQT  41  
NQT  H10  H10  H   0  1  N  N  N  20.964   -8.555  11.895   6.992  -2.644   0.858  H10  NQT  42  
NQT  H11  H11  H   0  1  N  N  N  22.286  -10.621  14.180   7.004   0.593   1.587  H11  NQT  43  
NQT  H12  H12  H   0  1  N  N  N  23.516   -9.414  14.687   7.831  -0.168   0.207  H12  NQT  44  
NQT  H13  H13  H   0  1  N  N  N  21.805   -8.914  14.467   6.580   1.066  -0.076  H13  NQT  45  
NQT  H14  H14  H   0  1  N  N  N  27.441  -10.094  15.949   0.068   2.610  -0.486  H14  NQT  46  
NQT  H15  H15  H   0  1  N  N  N  25.824   -8.308  16.372   1.436  -0.479  -1.497  H15  NQT  47  
NQT  H16  H16  H   0  1  N  N  N  24.019   -7.643  17.893   0.199  -2.596  -1.686  H16  NQT  48  
NQT  H17  H17  H   0  1  N  N  N  25.344  -12.403  17.350  -1.932   1.339   0.409  H17  NQT  49  
NQT  H18  H18  H   0  1  N  N  N  21.319   -8.744  20.798  -1.889  -4.846  -0.422  H18  NQT  50  
NQT  H19  H19  H   0  1  N  N  N  22.763   -7.739  20.433  -3.254  -4.629  -1.544  H19  NQT  51  
NQT  H20  H20  H   0  1  N  N  N  21.496   -7.980  19.182  -1.605  -4.194  -2.054  H20  NQT  52  
NQT  H21  H21  H   0  1  N  N  N  23.051  -13.480  20.392  -3.935   0.487   1.502  H21  NQT  53  
NQT  H22  H22  H   0  1  N  N  N  24.335  -13.608  19.143  -5.082  -0.874   1.523  H22  NQT  54  
NQT  H23  H23  H   0  1  N  N  N  22.577  -15.382  20.236  -5.133   2.955   0.674  H23  NQT  55  
NQT  H24  H24  H   0  1  N  N  N  20.024  -15.029  17.857  -7.776   1.140  -1.064  H24  NQT  56  
NQT  H25  H25  H   0  1  N  N  N  21.128  -15.283  16.463  -8.008   2.570  -0.030  H25  NQT  57  
NQT  H26  H26  H   0  1  N  N  N  20.709  -16.659  17.539  -6.687   2.540  -1.223  H26  NQT  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
NQT  C4   C3   SING  N  N   1  
NQT  C3   N    DOUB  Y  N   2  
NQT  C3   C2   SING  Y  N   3  
NQT  N    N1   SING  Y  N   4  
NQT  N6   C21  DOUB  Y  N   5  
NQT  N6   C5   SING  Y  N   6  
NQT  C2   C1   DOUB  Y  N   7  
NQT  N1   C5   SING  N  N   8  
NQT  N1   C1   SING  Y  N   9  
NQT  C21  C20  SING  Y  N  10  
NQT  C5   N2   DOUB  Y  N  11  
NQT  C1   C    SING  N  N  12  
NQT  C20  CL   SING  N  N  13  
NQT  C20  C6   DOUB  Y  N  14  
NQT  N2   C6   SING  Y  N  15  
NQT  C6   N3   SING  N  N  16  
NQT  N3   C7   SING  N  N  17  
NQT  C7   C19  DOUB  Y  N  18  
NQT  C7   C8   SING  Y  N  19  
NQT  C19  C18  SING  Y  N  20  
NQT  C8   C9   DOUB  Y  N  21  
NQT  C13  C12  SING  N  N  22  
NQT  C18  C17  DOUB  Y  N  23  
NQT  C14  C12  SING  N  N  24  
NQT  C11  C12  SING  N  N  25  
NQT  C11  C10  SING  N  N  26  
NQT  C9   C17  SING  Y  N  27  
NQT  C9   N4   SING  N  N  28  
NQT  C12  O    SING  N  N  29  
NQT  C17  N5   SING  N  N  30  
NQT  N4   C10  SING  N  N  31  
NQT  N4   C15  SING  N  N  32  
NQT  N5   C15  SING  N  N  33  
NQT  N5   C16  SING  N  N  34  
NQT  C15  O1   DOUB  N  N  35  
NQT  C11  H1   SING  N  N  36  
NQT  C11  H2   SING  N  N  37  
NQT  C14  H3   SING  N  N  38  
NQT  C14  H4   SING  N  N  39  
NQT  C14  H5   SING  N  N  40  
NQT  C21  H6   SING  N  N  41  
NQT  C4   H7   SING  N  N  42  
NQT  C4   H8   SING  N  N  43  
NQT  C4   H9   SING  N  N  44  
NQT  C2   H10  SING  N  N  45  
NQT  C    H11  SING  N  N  46  
NQT  C    H12  SING  N  N  47  
NQT  C    H13  SING  N  N  48  
NQT  N3   H14  SING  N  N  49  
NQT  C19  H15  SING  N  N  50  
NQT  C18  H16  SING  N  N  51  
NQT  C8   H17  SING  N  N  52  
NQT  C16  H18  SING  N  N  53  
NQT  C16  H19  SING  N  N  54  
NQT  C16  H20  SING  N  N  55  
NQT  C10  H21  SING  N  N  56  
NQT  C10  H22  SING  N  N  57  
NQT  O    H23  SING  N  N  58  
NQT  C13  H24  SING  N  N  59  
NQT  C13  H25  SING  N  N  60  
NQT  C13  H26  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
NQT  InChI             InChI                 1.03   "InChI=1S/C22H26ClN7O2/c1-13-10-14(2)30(27-13)20-24-12-16(23)19(26-20)25-15-6-7-17-18(11-15)29(21(31)28(17)5)9-8-22(3,4)32/h6-7,10-12,32H,8-9H2,1-5H3,(H,24,25,26)"  
NQT  InChIKey          InChI                 1.03   UQSUWLFWPLYJIQ-UHFFFAOYSA-N  
NQT  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12"  
NQT  SMILES            CACTVS                3.385  "CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12"  
NQT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C"  
NQT  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C"  
#
_pdbx_chem_comp_identifier.comp_id          NQT
_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       "5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-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
NQT  "Create component"  2019-12-11  PDBE  
NQT  "Initial release"   2020-04-22  RCSB  
##
