data_KEV
#

_chem_comp.id                                   KEV
_chem_comp.name                                 "N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H17 Cl N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-11-29
_chem_comp.pdbx_modified_date                   2019-04-19
_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                       396.830
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KEV
_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       6N7A
_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
KEV  C4   C1   C   0  1  Y  N  N   5.457  -28.657  23.101   2.058  -1.666  -0.584  C4   KEV   1  
KEV  C14  C2   C   0  1  Y  N  N   3.521  -20.758  20.819  -4.322  -2.290  -0.215  C14  KEV   2  
KEV  C5   C3   C   0  1  Y  N  N   5.322  -27.306  22.781   2.482  -0.391  -0.246  C5   KEV   3  
KEV  C6   C4   C   0  1  Y  N  N   4.164  -26.924  22.053   3.929  -0.150  -0.177  C6   KEV   4  
KEV  C11  C5   C   0  1  Y  N  N   5.712  -22.012  22.034  -2.893   0.062   0.122  C11  KEV   5  
KEV  C7   C6   C   0  1  N  N  N   6.421  -26.361  23.168   1.516   0.683   0.034  C7   KEV   6  
KEV  C8   C7   C   0  1  Y  N  N   7.115  -24.000  23.009  -0.729   1.462   0.232  C8   KEV   7  
KEV  C9   C8   C   0  1  Y  N  N   8.350  -24.012  23.599  -0.431   2.765   0.459  C9   KEV   8  
KEV  C10  C9   C   0  1  Y  N  N   6.876  -22.647  22.680  -2.132   1.322   0.307  C10  KEV   9  
KEV  C12  C10  C   0  1  Y  N  N   5.065  -20.938  22.660  -2.481  -1.104   0.763  C12  KEV  10  
KEV  C13  C11  C   0  1  Y  N  N   3.998  -20.325  22.037  -3.194  -2.274   0.587  C13  KEV  11  
KEV  N1   N1   N   0  1  Y  N  N   4.578  -29.616  22.758   2.909  -2.647  -0.835  N1   KEV  12  
KEV  N2   N2   N   0  1  Y  N  N   3.742  -25.718  21.609   4.704   0.871   0.094  N2   KEV  13  
KEV  C3   C12  C   0  1  Y  N  N   3.498  -29.260  22.056   4.214  -2.524  -0.797  C3   KEV  14  
KEV  N3   N3   N   0  1  N  N  N   6.241  -25.062  22.769   0.193   0.436  -0.036  N3   KEV  15  
KEV  CL   CL1  CL  0  0  N  N  N   3.186  -19.019  22.847  -2.673  -3.730   1.376  CL   KEV  16  
KEV  C15  C13  C   0  1  Y  N  N   4.151  -21.817  20.184  -4.741  -1.136  -0.851  C15  KEV  17  
KEV  C16  C14  C   0  1  Y  N  N   5.246  -22.433  20.778  -4.032   0.043  -0.688  C16  KEV  18  
KEV  O1   O1   O   0  1  N  N  N   5.954  -23.455  20.207  -4.444   1.177  -1.313  O1   KEV  19  
KEV  C17  C15  C   0  1  N  N  N   5.612  -23.846  18.863  -5.617   1.082  -2.124  C17  KEV  20  
KEV  N5   N4   N   0  1  Y  N  N   7.906  -21.880  23.042  -2.647   2.505   0.570  N5   KEV  21  
KEV  N4   N5   N   0  1  Y  N  N   8.787  -22.745  23.600  -1.598   3.428   0.670  N4   KEV  22  
KEV  C18  C16  C   0  1  N  N  N  10.055  -22.243  24.126  -1.736   4.858   0.953  C18  KEV  23  
KEV  O    O2   O   0  1  N  N  N   7.435  -26.743  23.760   1.913   1.795   0.329  O    KEV  24  
KEV  C2   C17  C   0  1  Y  N  N   3.239  -27.942  21.695   4.812  -1.293  -0.477  C2   KEV  25  
KEV  C1   C18  C   0  1  Y  N  N   2.194  -27.247  20.983   6.107  -0.823  -0.349  C1   KEV  26  
KEV  N    N6   N   0  1  Y  N  N   2.563  -25.958  20.971   6.042   0.469  -0.008  N    KEV  27  
KEV  C    C19  C   0  1  N  N  N   1.767  -24.846  20.451   7.200   1.336   0.224  C    KEV  28  
KEV  H1   H1   H   0  1  N  N  N   6.329  -28.954  23.664   0.998  -1.867  -0.640  H1   KEV  29  
KEV  H2   H2   H   0  1  N  N  N   2.667  -20.278  20.365  -4.874  -3.208  -0.349  H2   KEV  30  
KEV  H3   H3   H   0  1  N  N  N   8.871  -24.874  23.988   0.558   3.199   0.471  H3   KEV  31  
KEV  H4   H4   H   0  1  N  N  N   5.401  -20.592  23.626  -1.606  -1.093   1.395  H4   KEV  32  
KEV  H5   H5   H   0  1  N  N  N   2.798  -30.026  21.757   4.836  -3.379  -1.016  H5   KEV  33  
KEV  H6   H6   H   0  1  N  N  N   5.406  -24.856  22.259  -0.122  -0.451  -0.271  H6   KEV  34  
KEV  H7   H7   H   0  1  N  N  N   3.791  -22.164  19.227  -5.621  -1.154  -1.477  H7   KEV  35  
KEV  H8   H8   H   0  1  N  N  N   6.263  -24.673  18.544  -5.452   0.354  -2.918  H8   KEV  36  
KEV  H9   H9   H   0  1  N  N  N   4.562  -24.173  18.832  -6.459   0.765  -1.509  H9   KEV  37  
KEV  H10  H10  H   0  1  N  N  N   5.749  -22.990  18.186  -5.835   2.056  -2.563  H10  KEV  38  
KEV  H11  H11  H   0  1  N  N  N  10.108  -21.154  23.979  -1.843   5.406   0.017  H11  KEV  39  
KEV  H12  H12  H   0  1  N  N  N  10.122  -22.471  25.200  -2.618   5.023   1.573  H12  KEV  40  
KEV  H13  H13  H   0  1  N  N  N  10.889  -22.726  23.595  -0.850   5.211   1.481  H13  KEV  41  
KEV  H14  H14  H   0  1  N  N  N   1.302  -27.675  20.550   7.010  -1.397  -0.497  H14  KEV  42  
KEV  H15  H15  H   0  1  N  N  N   2.277  -23.896  20.668   7.490   1.813  -0.712  H15  KEV  43  
KEV  H16  H16  H   0  1  N  N  N   1.648  -24.958  19.363   6.940   2.101   0.957  H16  KEV  44  
KEV  H17  H17  H   0  1  N  N  N   0.777  -24.848  20.931   8.031   0.739   0.601  H17  KEV  45  
#   #
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
KEV  C17  O1   SING  N  N   1  
KEV  C15  C16  DOUB  Y  N   2  
KEV  C15  C14  SING  Y  N   3  
KEV  O1   C16  SING  N  N   4  
KEV  C    N    SING  N  N   5  
KEV  C16  C11  SING  Y  N   6  
KEV  C14  C13  DOUB  Y  N   7  
KEV  N    C1   SING  Y  N   8  
KEV  N    N2   SING  Y  N   9  
KEV  C1   C2   DOUB  Y  N  10  
KEV  N2   C6   DOUB  Y  N  11  
KEV  C2   C6   SING  Y  N  12  
KEV  C2   C3   SING  Y  N  13  
KEV  C11  C12  DOUB  Y  N  14  
KEV  C11  C10  SING  N  N  15  
KEV  C13  C12  SING  Y  N  16  
KEV  C13  CL   SING  N  N  17  
KEV  C6   C5   SING  Y  N  18  
KEV  C3   N1   DOUB  Y  N  19  
KEV  C10  C8   SING  Y  N  20  
KEV  C10  N5   DOUB  Y  N  21  
KEV  N1   C4   SING  Y  N  22  
KEV  N3   C8   SING  N  N  23  
KEV  N3   C7   SING  N  N  24  
KEV  C5   C4   DOUB  Y  N  25  
KEV  C5   C7   SING  N  N  26  
KEV  C8   C9   DOUB  Y  N  27  
KEV  N5   N4   SING  Y  N  28  
KEV  C7   O    DOUB  N  N  29  
KEV  C9   N4   SING  Y  N  30  
KEV  N4   C18  SING  N  N  31  
KEV  C4   H1   SING  N  N  32  
KEV  C14  H2   SING  N  N  33  
KEV  C9   H3   SING  N  N  34  
KEV  C12  H4   SING  N  N  35  
KEV  C3   H5   SING  N  N  36  
KEV  N3   H6   SING  N  N  37  
KEV  C15  H7   SING  N  N  38  
KEV  C17  H8   SING  N  N  39  
KEV  C17  H9   SING  N  N  40  
KEV  C17  H10  SING  N  N  41  
KEV  C18  H11  SING  N  N  42  
KEV  C18  H12  SING  N  N  43  
KEV  C18  H13  SING  N  N  44  
KEV  C1   H14  SING  N  N  45  
KEV  C    H15  SING  N  N  46  
KEV  C    H16  SING  N  N  47  
KEV  C    H17  SING  N  N  48  
#   #
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
KEV  SMILES            ACDLabs               12.01  "c4c(C(=O)Nc2cn(nc2c1cc(ccc1OC)Cl)C)c3nn(cc3cn4)C"  
KEV  InChI             InChI                 1.03   "InChI=1S/C19H17ClN6O2/c1-25-9-11-7-21-8-14(17(11)23-25)19(27)22-15-10-26(2)24-18(15)13-6-12(20)4-5-16(13)28-3/h4-10H,1-3H3,(H,22,27)"  
KEV  InChIKey          InChI                 1.03   FCWWZBZYMGWKGY-UHFFFAOYSA-N  
KEV  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn(C)nc34"  
KEV  SMILES            CACTVS                3.385  "COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cncc4cn(C)nc34"  
KEV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cn1cc2cncc(c2n1)C(=O)Nc3cn(nc3c4cc(ccc4OC)Cl)C"  
KEV  SMILES            "OpenEye OEToolkits"  2.0.6  "Cn1cc2cncc(c2n1)C(=O)Nc3cn(nc3c4cc(ccc4OC)Cl)C"  
#   #
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
KEV  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide"  
KEV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "~{N}-[3-(5-chloranyl-2-methoxy-phenyl)-1-methyl-pyrazol-4-yl]-2-methyl-pyrazolo[4,3-c]pyridine-7-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
KEV  "Create component"  2018-11-29  RCSB  
KEV  "Initial release"   2019-04-24  RCSB  
##
