data_N6J
#

_chem_comp.id                                   N6J
_chem_comp.name                                 "N-{1-[(imidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazol-4-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H15 N7 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-03
_chem_comp.pdbx_modified_date                   2019-12-13
_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                       337.336
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N6J
_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       5QQJ
_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
N6J  N1   N1   N  0  1  N  N  N  -5.317  11.402  32.962   1.931   1.554  -0.701  N1   N6J   1  
N6J  N3   N2   N  0  1  Y  N  N  -3.656   9.039  35.042  -1.442   1.704   0.425  N3   N6J   2  
N6J  C4   C1   C  0  1  N  N  N  -4.559  11.769  31.828   2.947   0.749  -0.332  C4   N6J   3  
N6J  C5   C2   C  0  1  Y  N  N  -4.901  10.517  33.943   0.666   1.414  -0.096  C5   N6J   4  
N6J  C6   C3   C  0  1  Y  N  N  -5.531  10.174  35.186   0.323   0.482   0.894  C6   N6J   5  
N6J  C7   C4   C  0  1  N  N  N  -2.377   8.409  35.527  -2.812   2.222   0.461  C7   N6J   6  
N6J  C8   C5   C  0  1  Y  N  N  -1.941   9.543  36.384  -3.782   1.093   0.229  C8   N6J   7  
N6J  C10  C6   C  0  1  Y  N  N  -1.600  11.519  39.350  -6.514  -1.066   0.852  C10  N6J   8  
N6J  C13  C7   C  0  1  Y  N  N  -2.174  13.035  37.012  -5.202  -1.676  -1.498  C13  N6J   9  
N6J  C15  C8   C  0  1  Y  N  N  -3.721   9.748  33.863  -0.436   2.158  -0.368  C15  N6J  10  
N6J  N    N3   N  0  1  N  N  N  -5.321  12.629  30.933   4.156   0.883  -0.911  N    N6J  11  
N6J  C    C9   C  0  1  N  N  N  -2.448  13.787  27.046   6.947  -2.608   1.298  C    N6J  12  
N6J  O    O1   O  0  1  N  N  N  -3.368  11.429  31.574   2.772  -0.098   0.523  O    N6J  13  
N6J  C1   C10  C  0  1  Y  N  N  -3.466  13.541  28.026   6.424  -1.482   0.444  C1   N6J  14  
N6J  C11  C11  C  0  1  Y  N  N  -1.799  12.870  39.401  -6.939  -2.095   0.090  C11  N6J  15  
N6J  C12  C12  C  0  1  Y  N  N  -2.095  13.617  38.229  -6.277  -2.412  -1.107  C12  N6J  16  
N6J  C14  C13  C  0  1  Y  N  N  -1.992  11.645  36.931  -4.770  -0.603  -0.692  C14  N6J  17  
N6J  C2   C14  C  0  1  Y  N  N  -3.453  12.848  29.220   5.168  -0.981   0.447  C2   N6J  18  
N6J  C3   C15  C  0  1  Y  N  N  -4.798  13.059  29.730   5.208   0.050  -0.529  C3   N6J  19  
N6J  C9   C16  C  0  1  Y  N  N  -1.641   9.524  37.741  -4.805   0.752   1.043  C9   N6J  20  
N6J  N2   N4   N  0  1  Y  N  N  -4.771   9.253  35.847  -0.935   0.658   1.207  N2   N6J  21  
N6J  N4   N5   N  0  1  Y  N  N  -1.703  10.888  38.109  -5.437  -0.319   0.472  N4   N6J  22  
N6J  N5   N6   N  0  1  Y  N  N  -2.112  10.850  35.886  -3.778   0.266  -0.820  N5   N6J  23  
N6J  N6   N7   N  0  1  Y  N  N  -5.524  13.803  28.836   6.428   0.061  -0.998  N6   N6J  24  
N6J  O1   O2   O  0  1  Y  N  N  -4.708  14.108  27.790   7.116  -0.778  -0.464  O1   N6J  25  
N6J  H1   H1   H  0  1  N  N  N  -6.223  11.812  33.064   2.071   2.231  -1.381  H1   N6J  26  
N6J  H2   H2   H  0  1  N  N  N  -6.464  10.583  35.544   0.985  -0.255   1.325  H2   N6J  27  
N6J  H3   H3   H  0  1  N  N  N  -2.552   7.488  36.102  -3.004   2.672   1.435  H3   N6J  28  
N6J  H4   H4   H  0  1  N  N  N  -1.671   8.202  34.709  -2.936   2.975  -0.318  H4   N6J  29  
N6J  H5   H5   H  0  1  N  N  N  -1.370  10.956  40.243  -7.030  -0.831   1.771  H5   N6J  30  
N6J  H6   H6   H  0  1  N  N  N  -2.371  13.622  36.127  -4.685  -1.911  -2.416  H6   N6J  31  
N6J  H7   H7   H  0  1  N  N  N  -3.015   9.721  33.046  -0.502   2.963  -1.084  H7   N6J  32  
N6J  H8   H8   H  0  1  N  N  N  -6.243  12.914  31.196   4.296   1.558  -1.593  H8   N6J  33  
N6J  H9   H9   H  0  1  N  N  N  -2.858  14.415  26.241   6.801  -3.556   0.779  H9   N6J  34  
N6J  H10  H10  H  0  1  N  N  N  -1.601  14.305  27.519   8.010  -2.458   1.487  H10  N6J  35  
N6J  H11  H11  H  0  1  N  N  N  -2.104  12.830  26.626   6.408  -2.626   2.245  H11  N6J  36  
N6J  H12  H12  H  0  1  N  N  N  -1.730  13.380  40.351  -7.793  -2.678   0.403  H12  N6J  37  
N6J  H13  H13  H  0  1  N  N  N  -2.262  14.681  38.313  -6.620  -3.237  -1.714  H13  N6J  38  
N6J  H14  H14  H  0  1  N  N  N  -2.644  12.288  29.665   4.330  -1.292   1.052  H14  N6J  39  
N6J  H15  H15  H  0  1  N  N  N  -1.415   8.672  38.365  -5.073   1.235   1.971  H15  N6J  40  
#   #
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
N6J  C    C1   SING  N  N   1  
N6J  O1   C1   SING  Y  N   2  
N6J  O1   N6   SING  Y  N   3  
N6J  C1   C2   DOUB  Y  N   4  
N6J  N6   C3   DOUB  Y  N   5  
N6J  C2   C3   SING  Y  N   6  
N6J  C3   N    SING  N  N   7  
N6J  N    C4   SING  N  N   8  
N6J  O    C4   DOUB  N  N   9  
N6J  C4   N1   SING  N  N  10  
N6J  N1   C5   SING  N  N  11  
N6J  C15  C5   DOUB  Y  N  12  
N6J  C15  N3   SING  Y  N  13  
N6J  C5   C6   SING  Y  N  14  
N6J  N3   C7   SING  N  N  15  
N6J  N3   N2   SING  Y  N  16  
N6J  C6   N2   DOUB  Y  N  17  
N6J  C7   C8   SING  N  N  18  
N6J  N5   C8   SING  Y  N  19  
N6J  N5   C14  DOUB  Y  N  20  
N6J  C8   C9   DOUB  Y  N  21  
N6J  C14  C13  SING  Y  N  22  
N6J  C14  N4   SING  Y  N  23  
N6J  C13  C12  DOUB  Y  N  24  
N6J  C9   N4   SING  Y  N  25  
N6J  N4   C10  SING  Y  N  26  
N6J  C12  C11  SING  Y  N  27  
N6J  C10  C11  DOUB  Y  N  28  
N6J  N1   H1   SING  N  N  29  
N6J  C6   H2   SING  N  N  30  
N6J  C7   H3   SING  N  N  31  
N6J  C7   H4   SING  N  N  32  
N6J  C10  H5   SING  N  N  33  
N6J  C13  H6   SING  N  N  34  
N6J  C15  H7   SING  N  N  35  
N6J  N    H8   SING  N  N  36  
N6J  C    H9   SING  N  N  37  
N6J  C    H10  SING  N  N  38  
N6J  C    H11  SING  N  N  39  
N6J  C11  H12  SING  N  N  40  
N6J  C12  H13  SING  N  N  41  
N6J  C2   H14  SING  N  N  42  
N6J  C9   H15  SING  N  N  43  
#   #
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
N6J  SMILES            ACDLabs               12.01  "N(c3cnn(Cc2cn1ccccc1n2)c3)C(Nc4cc(C)on4)=O"  
N6J  InChI             InChI                 1.03   "InChI=1S/C16H15N7O2/c1-11-6-14(21-25-11)20-16(24)19-12-7-17-23(9-12)10-13-8-22-5-3-2-4-15(22)18-13/h2-9H,10H2,1H3,(H2,19,20,21,24)"  
N6J  InChIKey          InChI                 1.03   BKMWCTDITJZRHD-UHFFFAOYSA-N  
N6J  SMILES_CANONICAL  CACTVS                3.385  "Cc1onc(NC(=O)Nc2cnn(Cc3cn4ccccc4n3)c2)c1"  
N6J  SMILES            CACTVS                3.385  "Cc1onc(NC(=O)Nc2cnn(Cc3cn4ccccc4n3)c2)c1"  
N6J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc(no1)NC(=O)Nc2cnn(c2)Cc3cn4ccccc4n3"  
N6J  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc(no1)NC(=O)Nc2cnn(c2)Cc3cn4ccccc4n3"  
#   #
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
N6J  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{1-[(imidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazol-4-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea"  
N6J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "1-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazol-4-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
N6J  "Create component"  2019-05-03  RCSB  
N6J  "Initial release"   2019-12-18  RCSB  
##
