data_N1J
#

_chem_comp.id                                   N1J
_chem_comp.name                                 "N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H31 F N8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-29
_chem_comp.pdbx_modified_date                   2020-07-24
_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                       462.566
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N1J
_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       6OQO
_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
N1J  C4   C1   C  0  1  N  N  N  20.612  41.842  -13.581   7.672   0.195   1.172  C4   N1J   1  
N1J  C5   C2   C  0  1  N  N  N  20.265  40.381  -13.321   6.834  -0.303  -0.006  C5   N1J   2  
N1J  C6   C3   C  0  1  N  N  N  18.893  40.687  -13.908   8.132  -0.383  -0.809  C6   N1J   3  
N1J  C11  C4   C  0  1  Y  N  N  21.487  37.192  -10.850   3.200  -2.043   0.095  C11  N1J   4  
N1J  C7   C5   C  0  1  N  N  N  21.115  39.237  -13.864   5.905  -1.508   0.130  C7   N1J   5  
N1J  C9   C6   C  0  1  N  N  N  20.434  39.730  -11.947   5.628   0.486  -0.516  C9   N1J   6  
N1J  C10  C7   C  0  1  Y  N  N  21.530  37.605  -12.183   3.705  -0.908  -0.536  C10  N1J   7  
N1J  C12  C8   C  0  1  Y  N  N  22.472  36.332  -10.383   1.856  -2.074   0.419  C12  N1J   8  
N1J  C13  C9   C  0  1  Y  N  N  23.473  35.906  -11.254   1.059  -0.977   0.112  C13  N1J   9  
N1J  N3   N1   N  0  1  N  N  N  19.186  42.133  -13.838   8.660   0.615   0.151  N3   N1J  10  
N1J  C1   C10  C  0  1  N  N  N  17.551  42.669  -15.595  10.627   1.441   1.353  C1   N1J  11  
N1J  C15  C11  C  0  1  Y  N  N  22.553  37.136  -12.991   2.849   0.147  -0.817  C15  N1J  12  
N1J  C17  C12  C  0  1  Y  N  N  24.955  34.743   -9.583  -1.123   0.041   0.031  C17  N1J  13  
N1J  C19  C13  C  0  1  Y  N  N  26.137  33.256   -8.287  -1.384   1.999  -1.158  C19  N1J  14  
N1J  C2   C14  C  0  1  N  N  N  19.013  42.768  -15.154  10.026   0.274   0.568  C2   N1J  15  
N1J  C20  C15  C  0  1  Y  N  N  25.912  34.040   -7.171  -2.710   2.054  -0.766  C20  N1J  16  
N1J  C21  C16  C  0  1  Y  N  N  25.164  35.227   -7.312  -3.204   1.034   0.057  C21  N1J  17  
N1J  C23  C17  C  0  1  Y  N  N  24.891  36.112   -6.132  -4.617   1.046   0.504  C23  N1J  18  
N1J  C24  C18  C  0  1  Y  N  N  25.478  35.951   -4.857  -5.252   2.070   1.236  C24  N1J  19  
N1J  C27  C19  C  0  1  Y  N  N  24.065  37.213   -6.041  -5.544   0.070   0.279  C27  N1J  20  
N1J  C28  C20  C  0  1  N  N  R  23.205  37.799   -7.146  -5.317  -1.229  -0.450  C28  N1J  21  
N1J  C29  C21  C  0  1  N  N  N  21.740  37.904   -6.700  -6.637  -1.699  -1.066  C29  N1J  22  
N1J  C30  C22  C  0  1  N  N  N  21.536  39.077   -5.744  -7.396  -2.552  -0.052  C30  N1J  23  
N1J  C31  C23  C  0  1  N  N  N  21.933  38.668   -4.328  -7.715  -1.732   1.197  C31  N1J  24  
N1J  C32  C24  C  0  1  N  N  N  23.448  38.840   -4.188  -7.968  -0.274   0.807  C32  N1J  25  
N1J  C33  C25  C  0  1  N  N  N  23.727  39.168   -7.599  -4.282  -1.020  -1.558  C33  N1J  26  
N1J  F34  F1   F  0  1  N  N  N  26.417  33.625   -5.989  -3.509   3.067  -1.167  F34  N1J  27  
N1J  N14  N2   N  0  1  Y  N  N  23.472  36.321  -12.511   1.573   0.087  -0.484  N14  N1J  28  
N1J  N16  N3   N  0  1  N  N  N  24.504  35.037  -10.869  -0.298  -0.999   0.434  N16  N1J  29  
N1J  N18  N4   N  0  1  Y  N  N  25.657  33.630   -9.456  -0.628   0.992  -0.747  N18  N1J  30  
N1J  N22  N5   N  0  1  Y  N  N  24.718  35.527   -8.539  -2.385   0.053   0.430  N22  N1J  31  
N1J  N25  N6   N  0  1  Y  N  N  25.035  36.879   -4.060  -6.494   1.715   1.436  N25  N1J  32  
N1J  N26  N7   N  0  1  Y  N  N  24.145  37.685   -4.771  -6.703   0.468   0.836  N26  N1J  33  
N1J  N8   N8   N  0  1  N  N  N  20.564  38.471  -12.719   5.059  -0.832  -0.882  N8   N1J  34  
N1J  H1   H1   H  0  1  N  N  N  21.267  42.000  -14.451   7.220   1.024   1.715  H1   N1J  35  
N1J  H2   H2   H  0  1  N  N  N  21.028  42.367  -12.708   8.026  -0.601   1.828  H2   N1J  36  
N1J  H3   H3   H  0  1  N  N  N  18.052  40.368  -13.275   8.627  -1.353  -0.752  H3   N1J  37  
N1J  H4   H4   H  0  1  N  N  N  18.747  40.307  -14.930   8.043  -0.009  -1.829  H4   N1J  38  
N1J  H5   H5   H  0  1  N  N  N  20.701  37.535  -10.194   3.843  -2.881   0.322  H5   N1J  39  
N1J  H6   H6   H  0  1  N  N  N  20.826  38.868  -14.859   6.343  -2.444  -0.217  H6   N1J  40  
N1J  H7   H7   H  0  1  N  N  N  22.202  39.405  -13.837   5.435  -1.594   1.109  H7   N1J  41  
N1J  H8   H8   H  0  1  N  N  N  21.332  40.035  -11.390   5.075   1.001   0.269  H8   N1J  42  
N1J  H9   H9   H  0  1  N  N  N  19.556  39.789  -11.288   5.850   1.125  -1.371  H9   N1J  43  
N1J  H10  H10  H  0  1  N  N  N  22.463  35.997   -9.356   1.430  -2.940   0.905  H10  N1J  44  
N1J  H12  H12  H  0  1  N  N  N  17.431  43.146  -16.579  11.641   1.188   1.662  H12  N1J  45  
N1J  H13  H13  H  0  1  N  N  N  17.259  41.611  -15.663  10.651   2.330   0.722  H13  N1J  46  
N1J  H14  H14  H  0  1  N  N  N  16.911  43.179  -14.860  10.017   1.639   2.234  H14  N1J  47  
N1J  H15  H15  H  0  1  N  N  N  22.598  37.441  -14.026   3.233   1.032  -1.302  H15  N1J  48  
N1J  H16  H16  H  0  1  N  N  N  26.704  32.341   -8.201  -0.970   2.769  -1.792  H16  N1J  49  
N1J  H17  H17  H  0  1  N  N  N  19.651  42.258  -15.891  10.002  -0.614   1.199  H17  N1J  50  
N1J  H18  H18  H  0  1  N  N  N  19.303  43.827  -15.088  10.637   0.076  -0.314  H18  N1J  51  
N1J  H19  H19  H  0  1  N  N  N  26.183  35.179   -4.587  -4.793   2.987   1.573  H19  N1J  52  
N1J  H20  H20  H  0  1  N  N  N  23.247  37.118   -8.009  -4.954  -1.981   0.250  H20  N1J  53  
N1J  H21  H21  H  0  1  N  N  N  21.105  38.049   -7.586  -7.240  -0.833  -1.337  H21  N1J  54  
N1J  H22  H22  H  0  1  N  N  N  21.452  36.972   -6.191  -6.431  -2.292  -1.958  H22  N1J  55  
N1J  H23  H23  H  0  1  N  N  N  22.159  39.924   -6.067  -8.325  -2.904  -0.500  H23  N1J  56  
N1J  H24  H24  H  0  1  N  N  N  20.477  39.376   -5.754  -6.785  -3.411   0.226  H24  N1J  57  
N1J  H25  H25  H  0  1  N  N  N  21.416  39.307   -3.597  -8.605  -2.138   1.679  H25  N1J  58  
N1J  H26  H26  H  0  1  N  N  N  21.660  37.617   -4.153  -6.874  -1.782   1.888  H26  N1J  59  
N1J  H27  H27  H  0  1  N  N  N  23.708  38.921   -3.122  -8.389  -0.234  -0.198  H27  N1J  60  
N1J  H28  H28  H  0  1  N  N  N  23.760  39.755   -4.712  -8.668   0.174   1.512  H28  N1J  61  
N1J  H29  H29  H  0  1  N  N  N  24.777  39.075   -7.915  -4.569  -0.161  -2.166  H29  N1J  62  
N1J  H30  H30  H  0  1  N  N  N  23.121  39.530   -8.443  -3.304  -0.838  -1.112  H30  N1J  63  
N1J  H31  H31  H  0  1  N  N  N  23.657  39.881   -6.765  -4.236  -1.910  -2.185  H31  N1J  64  
N1J  H32  H32  H  0  1  N  N  N  24.977  34.567  -11.614  -0.664  -1.741   0.940  H32  N1J  65  
#   #
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
N1J  C1   C2   SING  N  N   1  
N1J  C2   N3   SING  N  N   2  
N1J  C6   N3   SING  N  N   3  
N1J  C6   C5   SING  N  N   4  
N1J  C7   C5   SING  N  N   5  
N1J  C7   N8   SING  N  N   6  
N1J  N3   C4   SING  N  N   7  
N1J  C4   C5   SING  N  N   8  
N1J  C5   C9   SING  N  N   9  
N1J  C15  N14  DOUB  Y  N  10  
N1J  C15  C10  SING  Y  N  11  
N1J  N8   C10  SING  N  N  12  
N1J  N8   C9   SING  N  N  13  
N1J  N14  C13  SING  Y  N  14  
N1J  C10  C11  DOUB  Y  N  15  
N1J  C13  N16  SING  N  N  16  
N1J  C13  C12  DOUB  Y  N  17  
N1J  N16  C17  SING  N  N  18  
N1J  C11  C12  SING  Y  N  19  
N1J  C17  N18  DOUB  Y  N  20  
N1J  C17  N22  SING  Y  N  21  
N1J  N18  C19  SING  Y  N  22  
N1J  N22  C21  DOUB  Y  N  23  
N1J  C19  C20  DOUB  Y  N  24  
N1J  C33  C28  SING  N  N  25  
N1J  C21  C20  SING  Y  N  26  
N1J  C21  C23  SING  N  N  27  
N1J  C20  F34  SING  N  N  28  
N1J  C28  C29  SING  N  N  29  
N1J  C28  C27  SING  N  N  30  
N1J  C29  C30  SING  N  N  31  
N1J  C23  C27  DOUB  Y  N  32  
N1J  C23  C24  SING  Y  N  33  
N1J  C27  N26  SING  Y  N  34  
N1J  C30  C31  SING  N  N  35  
N1J  C24  N25  DOUB  Y  N  36  
N1J  N26  C32  SING  N  N  37  
N1J  N26  N25  SING  Y  N  38  
N1J  C31  C32  SING  N  N  39  
N1J  C4   H1   SING  N  N  40  
N1J  C4   H2   SING  N  N  41  
N1J  C6   H3   SING  N  N  42  
N1J  C6   H4   SING  N  N  43  
N1J  C11  H5   SING  N  N  44  
N1J  C7   H6   SING  N  N  45  
N1J  C7   H7   SING  N  N  46  
N1J  C9   H8   SING  N  N  47  
N1J  C9   H9   SING  N  N  48  
N1J  C12  H10  SING  N  N  49  
N1J  C1   H12  SING  N  N  50  
N1J  C1   H13  SING  N  N  51  
N1J  C1   H14  SING  N  N  52  
N1J  C15  H15  SING  N  N  53  
N1J  C19  H16  SING  N  N  54  
N1J  C2   H17  SING  N  N  55  
N1J  C2   H18  SING  N  N  56  
N1J  C24  H19  SING  N  N  57  
N1J  C28  H20  SING  N  N  58  
N1J  C29  H21  SING  N  N  59  
N1J  C29  H22  SING  N  N  60  
N1J  C30  H23  SING  N  N  61  
N1J  C30  H24  SING  N  N  62  
N1J  C31  H25  SING  N  N  63  
N1J  C31  H26  SING  N  N  64  
N1J  C32  H27  SING  N  N  65  
N1J  C32  H28  SING  N  N  66  
N1J  C33  H29  SING  N  N  67  
N1J  C33  H30  SING  N  N  68  
N1J  C33  H31  SING  N  N  69  
N1J  N16  H32  SING  N  N  70  
#   #
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
N1J  SMILES            ACDLabs               12.01  "C6C1(CN(C1)c5ccc(Nc4ncc(F)c(c3c2n(CCCCC2C)nc3)n4)nc5)CN6CC"  
N1J  InChI             InChI                 1.03   "InChI=1S/C25H31FN8/c1-3-32-13-25(14-32)15-33(16-25)18-7-8-21(27-10-18)30-24-28-12-20(26)22(31-24)19-11-29-34-9-5-4-6-17(2)23(19)34/h7-8,10-12,17H,3-6,9,13-16H2,1-2H3,(H,27,28,30,31)/t17-/m1/s1"  
N1J  InChIKey          InChI                 1.03   KMRYRPPWJDYHAL-QGZVFWFLSA-N  
N1J  SMILES_CANONICAL  CACTVS                3.385  "CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[C@@H](C)c56)nc3"  
N1J  SMILES            CACTVS                3.385  "CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[CH](C)c56)nc3"  
N1J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5[C@@H](CCCC6)C)F"  
N1J  SMILES            "OpenEye OEToolkits"  2.0.7  "CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5C(CCCC6)C)F"  
#   #
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
N1J  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine"  
N1J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoranyl-4-[(4~{R})-4-methyl-5,6,7,8-tetrahydro-4~{H}-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
N1J  "Create component"  2019-04-29  RCSB  
N1J  "Initial release"   2020-07-29  RCSB  
##
