data_LKQ
#

_chem_comp.id                                   LKQ
_chem_comp.name                                 "~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H24 N8 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-21
_chem_comp.pdbx_modified_date                   2020-04-24
_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                       468.510
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LKQ
_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       6SMB
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
LKQ  C1   C1   C  0  1  Y  N  N  10.624  -5.072  -2.534    6.888   1.475  -0.424  C1   LKQ   1  
LKQ  C2   C2   C  0  1  N  N  N  10.058  -1.693  -1.827    8.936  -1.209   0.863  C2   LKQ   2  
LKQ  C3   C3   C  0  1  Y  N  N  11.646  -3.559  -1.285    6.553  -0.602   0.322  C3   LKQ   3  
LKQ  N6   N1   N  0  1  N  N  N  15.893   1.801   1.284   -4.382   0.281  -0.496  N6   LKQ   4  
LKQ  C7   C4   C  0  1  Y  N  N  16.179  -5.390   0.651    2.063  -2.506   0.465  C7   LKQ   5  
LKQ  C8   C5   C  0  1  N  N  N  17.466  -5.315   1.432    1.152  -3.663   0.787  C8   LKQ   6  
LKQ  C9   C6   C  0  1  Y  N  N  15.286  -4.261   0.458    1.549  -1.310  -0.050  C9   LKQ   7  
LKQ  C10  C7   C  0  1  Y  N  N  15.607  -2.886   0.817    0.097  -1.158  -0.288  C10  LKQ   8  
LKQ  C11  C8   C  0  1  Y  N  N  16.576  -2.450   1.682   -0.714  -2.031  -0.940  C11  LKQ   9  
LKQ  C12  C9   C  0  1  Y  N  N  15.642  -0.588   0.878   -2.046  -0.333  -0.310  C12  LKQ  10  
LKQ  C13  C10  C  0  1  Y  N  N  15.282   0.735   0.592   -3.086   0.564  -0.053  C13  LKQ  11  
LKQ  C14  C11  C  0  1  N  N  N  16.090   3.089   0.892   -5.445   0.676   0.234  C14  LKQ  12  
LKQ  C15  C12  C  0  1  Y  N  N  16.779   3.964   1.887   -6.810   0.293  -0.182  C15  LKQ  13  
LKQ  C16  C13  C  0  1  Y  N  N  16.279   4.033   3.194   -7.011  -0.518  -1.306  C16  LKQ  14  
LKQ  C19  C14  C  0  1  Y  N  N  17.952   4.704   1.575   -7.921   0.728   0.541  C19  LKQ  15  
LKQ  C20  C15  C  0  1  N  N  N  18.586   4.706   0.215   -7.726   1.597   1.758  C20  LKQ  16  
LKQ  C21  C16  C  0  1  Y  N  N  14.221   0.935  -0.293   -2.829   1.733   0.641  C21  LKQ  17  
LKQ  C22  C17  C  0  1  Y  N  N  13.597  -0.135  -0.919   -1.548   2.019   1.091  C22  LKQ  18  
LKQ  C24  C18  C  0  1  Y  N  N  14.988  -1.683   0.279   -0.752  -0.034   0.141  C24  LKQ  19  
LKQ  O1   O1   O  0  1  N  N  N  15.772   3.524  -0.208   -5.280   1.347   1.234  O1   LKQ  20  
LKQ  N7   N2   N  0  1  Y  N  N  18.587   5.428   2.506   -9.138   0.387   0.171  N7   LKQ  21  
LKQ  C18  C19  C  0  1  Y  N  N  18.101   5.446   3.760   -9.357  -0.370  -0.887  C18  LKQ  22  
LKQ  C17  C20  C  0  1  Y  N  N  16.950   4.790   4.140   -8.309  -0.847  -1.654  C17  LKQ  23  
LKQ  C23  C21  C  0  1  Y  N  N  13.975  -1.441  -0.647   -0.511   1.148   0.843  C23  LKQ  24  
LKQ  N5   N3   N  0  1  Y  N  N  16.584  -1.084   1.746   -1.986  -1.549  -0.960  N5   LKQ  25  
LKQ  C6   C22  C  0  1  Y  N  N  15.728  -6.604   0.145    3.425  -2.600   0.676  C6   LKQ  26  
LKQ  N3   N4   N  0  1  Y  N  N  14.577  -6.781  -0.501    4.200  -1.566   0.384  N3   LKQ  27  
LKQ  N4   N5   N  0  1  Y  N  N  14.172  -4.429  -0.280    2.387  -0.311  -0.321  N4   LKQ  28  
LKQ  C5   C23  C  0  1  Y  N  N  13.850  -5.673  -0.686    3.687  -0.446  -0.108  C5   LKQ  29  
LKQ  N2   N6   N  0  1  N  N  N  12.623  -5.873  -1.293    4.532   0.611  -0.400  N2   LKQ  30  
LKQ  C4   C24  C  0  1  Y  N  N  11.751  -4.875  -1.641    5.918   0.488  -0.175  C4   LKQ  31  
LKQ  N1   N7   N  0  1  Y  N  N  10.560  -3.059  -1.887    7.880  -0.313   0.384  N1   LKQ  32  
LKQ  N    N8   N  0  1  Y  N  N   9.876  -3.991  -2.586    8.060   0.993  -0.089  N    LKQ  33  
LKQ  O    O2   O  0  1  N  N  N  10.272  -6.270  -3.030    6.652   2.715  -0.932  O    LKQ  34  
LKQ  C    C25  C  0  1  N  N  N   9.874  -6.298  -4.425    7.783   3.570  -1.109  C    LKQ  35  
LKQ  H1   H1   H  0  1  N  N  N   9.125  -1.619  -2.405    9.321  -1.794   0.028  H1   LKQ  36  
LKQ  H2   H2   H  0  1  N  N  N   9.863  -1.420  -0.779    9.743  -0.620   1.297  H2   LKQ  37  
LKQ  H3   H3   H  0  1  N  N  N  10.807  -1.008  -2.251    8.528  -1.880   1.619  H3   LKQ  38  
LKQ  H4   H4   H  0  1  N  N  N  12.319  -3.020  -0.635    6.089  -1.532   0.616  H4   LKQ  39  
LKQ  H5   H5   H  0  1  N  N  N  16.232   1.577   2.198   -4.517  -0.198  -1.328  H5   LKQ  40  
LKQ  H6   H6   H  0  1  N  N  N  18.297  -5.085   0.749    1.113  -4.342  -0.064  H6   LKQ  41  
LKQ  H7   H7   H  0  1  N  N  N  17.388  -4.524   2.193    1.533  -4.194   1.659  H7   LKQ  42  
LKQ  H8   H8   H  0  1  N  N  N  17.653  -6.281   1.925    0.151  -3.288   0.999  H8   LKQ  43  
LKQ  H9   H9   H  0  1  N  N  N  17.241  -3.096   2.236   -0.397  -2.966  -1.377  H9   LKQ  44  
LKQ  H10  H10  H  0  1  N  N  N  15.378   3.501   3.461   -6.174  -0.876  -1.888  H10  LKQ  45  
LKQ  H11  H11  H  0  1  N  N  N  19.493   5.328   0.234   -7.597   2.634   1.447  H11  LKQ  46  
LKQ  H12  H12  H  0  1  N  N  N  18.853   3.677  -0.067   -8.600   1.517   2.405  H12  LKQ  47  
LKQ  H13  H13  H  0  1  N  N  N  17.877   5.115  -0.519   -6.841   1.268   2.301  H13  LKQ  48  
LKQ  H14  H14  H  0  1  N  N  N  13.880   1.940  -0.494   -3.633   2.426   0.840  H14  LKQ  49  
LKQ  H15  H15  H  0  1  N  N  N  12.805   0.052  -1.629   -1.362   2.934   1.635  H15  LKQ  50  
LKQ  H16  H16  H  0  1  N  N  N  18.642   6.005   4.510  -10.372  -0.627  -1.155  H16  LKQ  51  
LKQ  H17  H17  H  0  1  N  N  N  16.580   4.865   5.152   -8.502  -1.470  -2.514  H17  LKQ  52  
LKQ  H18  H18  H  0  1  N  N  N  13.488  -2.264  -1.149    0.485   1.378   1.190  H18  LKQ  53  
LKQ  H19  H19  H  0  1  N  N  N  17.180  -0.534   2.331   -2.743  -1.996  -1.370  H19  LKQ  54  
LKQ  H20  H20  H  0  1  N  N  N  16.359  -7.469   0.287    3.854  -3.507   1.076  H20  LKQ  55  
LKQ  H21  H21  H  0  1  N  N  N  12.353  -6.815  -1.492    4.170   1.436  -0.760  H21  LKQ  56  
LKQ  H22  H22  H  0  1  N  N  N   9.611  -7.327  -4.711    8.268   3.735  -0.147  H22  LKQ  57  
LKQ  H23  H23  H  0  1  N  N  N   9.002  -5.643  -4.571    8.488   3.102  -1.796  H23  LKQ  58  
LKQ  H24  H24  H  0  1  N  N  N  10.707  -5.945  -5.051    7.456   4.525  -1.519  H24  LKQ  59  
#   #
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
LKQ  C    O    SING  N  N   1  
LKQ  O    C1   SING  N  N   2  
LKQ  N    C1   DOUB  Y  N   3  
LKQ  N    N1   SING  Y  N   4  
LKQ  C1   C4   SING  Y  N   5  
LKQ  N1   C2   SING  N  N   6  
LKQ  N1   C3   SING  Y  N   7  
LKQ  C4   N2   SING  N  N   8  
LKQ  C4   C3   DOUB  Y  N   9  
LKQ  N2   C5   SING  N  N  10  
LKQ  C22  C23  DOUB  Y  N  11  
LKQ  C22  C21  SING  Y  N  12  
LKQ  C5   N3   DOUB  Y  N  13  
LKQ  C5   N4   SING  Y  N  14  
LKQ  C23  C24  SING  Y  N  15  
LKQ  N3   C6   SING  Y  N  16  
LKQ  C21  C13  DOUB  Y  N  17  
LKQ  N4   C9   DOUB  Y  N  18  
LKQ  O1   C14  DOUB  N  N  19  
LKQ  C6   C7   DOUB  Y  N  20  
LKQ  C20  C19  SING  N  N  21  
LKQ  C24  C10  SING  Y  N  22  
LKQ  C24  C12  DOUB  Y  N  23  
LKQ  C9   C7   SING  Y  N  24  
LKQ  C9   C10  SING  N  N  25  
LKQ  C13  C12  SING  Y  N  26  
LKQ  C13  N6   SING  N  N  27  
LKQ  C7   C8   SING  N  N  28  
LKQ  C10  C11  DOUB  Y  N  29  
LKQ  C12  N5   SING  Y  N  30  
LKQ  C14  N6   SING  N  N  31  
LKQ  C14  C15  SING  N  N  32  
LKQ  C19  C15  DOUB  Y  N  33  
LKQ  C19  N7   SING  Y  N  34  
LKQ  C11  N5   SING  Y  N  35  
LKQ  C15  C16  SING  Y  N  36  
LKQ  N7   C18  DOUB  Y  N  37  
LKQ  C16  C17  DOUB  Y  N  38  
LKQ  C18  C17  SING  Y  N  39  
LKQ  C2   H1   SING  N  N  40  
LKQ  C2   H2   SING  N  N  41  
LKQ  C2   H3   SING  N  N  42  
LKQ  C3   H4   SING  N  N  43  
LKQ  N6   H5   SING  N  N  44  
LKQ  C8   H6   SING  N  N  45  
LKQ  C8   H7   SING  N  N  46  
LKQ  C8   H8   SING  N  N  47  
LKQ  C11  H9   SING  N  N  48  
LKQ  C16  H10  SING  N  N  49  
LKQ  C20  H11  SING  N  N  50  
LKQ  C20  H12  SING  N  N  51  
LKQ  C20  H13  SING  N  N  52  
LKQ  C21  H14  SING  N  N  53  
LKQ  C22  H15  SING  N  N  54  
LKQ  C18  H16  SING  N  N  55  
LKQ  C17  H17  SING  N  N  56  
LKQ  C23  H18  SING  N  N  57  
LKQ  N5   H19  SING  N  N  58  
LKQ  C6   H20  SING  N  N  59  
LKQ  N2   H21  SING  N  N  60  
LKQ  C    H22  SING  N  N  61  
LKQ  C    H23  SING  N  N  62  
LKQ  C    H24  SING  N  N  63  
#   #
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
LKQ  InChI             InChI                 1.03   "InChI=1S/C25H24N8O2/c1-14-11-28-25(30-20-13-33(3)32-24(20)35-4)31-21(14)18-12-27-22-17(18)7-5-9-19(22)29-23(34)16-8-6-10-26-15(16)2/h5-13,27H,1-4H3,(H,29,34)(H,28,30,31)"  
LKQ  InChIKey          InChI                 1.03   VVOKUJIAOSWPTI-UHFFFAOYSA-N  
LKQ  SMILES_CANONICAL  CACTVS                3.385  "COc1nn(C)cc1Nc2ncc(C)c(n2)c3c[nH]c4c(NC(=O)c5cccnc5C)cccc34"  
LKQ  SMILES            CACTVS                3.385  "COc1nn(C)cc1Nc2ncc(C)c(n2)c3c[nH]c4c(NC(=O)c5cccnc5C)cccc34"  
LKQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)c4cccnc4C)Nc5cn(nc5OC)C"  
LKQ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=O)c4cccnc4C)Nc5cn(nc5OC)C"  
#
_pdbx_chem_comp_identifier.comp_id          LKQ
_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       "~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LKQ  "Create component"  2019-08-21  EBI   
LKQ  "Initial release"   2020-04-29  RCSB  
##
