data_NZE
#

_chem_comp.id                                   NZE
_chem_comp.name                                 "[(5-{4-fluoro-2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H22 F N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "1-[5-[4-fluoranyl-2-(2-imidazol-1-ylethoxy)phenyl]-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-13
_chem_comp.pdbx_modified_date                   2021-07-16
_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                       379.431
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NZE
_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       6TW6
_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
NZE  C2   C1   C  0  1  N  N  N  28.087  42.386  68.005   5.030   0.781   1.477  C2   NZE   1  
NZE  C4   C2   C  0  1  Y  N  N  28.819  43.340  64.367   2.534   2.077  -1.017  C4   NZE   2  
NZE  C5   C3   C  0  1  Y  N  N  28.425  43.580  63.020   1.342   1.930  -1.725  C5   NZE   3  
NZE  C1   C4   C  0  1  N  N  N  27.432  40.066  67.345   6.967  -0.650   1.733  C1   NZE   4  
NZE  C3   C5   C  0  1  Y  N  N  28.601  42.775  66.629   4.204   1.522   0.458  C3   NZE   5  
NZE  C8   C6   C  0  1  Y  N  N  26.538  42.717  65.048   2.150  -0.068   0.052  C8   NZE   6  
NZE  C14  C7   C  0  1  Y  N  N  22.725  43.707  62.473  -2.029  -2.395  -0.091  C14  NZE   7  
NZE  C15  C8   C  0  1  Y  N  N  24.042  43.912  62.719  -1.245  -1.265  -0.251  C15  NZE   8  
NZE  C16  C9   C  0  1  N  N  N  24.126  46.295  61.949  -3.209   0.030   0.082  C16  NZE   9  
NZE  C18  C10  C  0  1  Y  N  N  26.869  47.217  60.244  -5.699   1.607   1.625  C18  NZE  10  
NZE  F    F1   F  0  1  N  N  N  20.858  42.285  62.474  -2.227  -4.753  -0.016  F    NZE  11  
NZE  C13  C11  C  0  1  Y  N  N  22.157  42.458  62.762  -1.458  -3.654  -0.173  C13  NZE  12  
NZE  C12  C12  C  0  1  Y  N  N  22.752  41.366  63.372  -0.100  -3.789  -0.415  C12  NZE  13  
NZE  C11  C13  C  0  1  Y  N  N  24.108  41.550  63.654   0.692  -2.670  -0.576  C11  NZE  14  
NZE  O    O1   O  0  1  N  N  N  24.724  45.067  62.485  -1.804  -0.030  -0.171  O    NZE  15  
NZE  C17  C14  C  0  1  N  N  N  25.172  47.375  62.131  -3.655   1.493   0.138  C17  NZE  16  
NZE  N3   N1   N  0  1  Y  N  N  26.503  47.150  61.551  -5.095   1.555   0.397  N3   NZE  17  
NZE  C20  C15  C  0  1  Y  N  N  27.660  46.913  62.236  -6.076   1.571  -0.531  C20  NZE  18  
NZE  N4   N2   N  0  1  Y  N  N  28.730  46.792  61.381  -7.229   1.630   0.079  N4   NZE  19  
NZE  C19  C16  C  0  1  Y  N  N  28.245  46.975  60.115  -7.027   1.648   1.405  C19  NZE  20  
NZE  C10  C17  C  0  1  Y  N  N  24.738  42.783  63.348   0.126  -1.400  -0.496  C10  NZE  21  
NZE  C7   C18  C  0  1  Y  N  N  26.168  42.983  63.695   0.973  -0.195  -0.669  C7   NZE  22  
NZE  C6   C19  C  0  1  Y  N  N  27.090  43.398  62.715   0.577   0.815  -1.554  C6   NZE  23  
NZE  C9   C20  C  0  1  Y  N  N  27.853  42.939  65.365   2.941   1.072  -0.118  C9   NZE  24  
NZE  N2   N3   N  0  1  Y  N  N  30.007  43.412  64.992   3.493   3.056  -0.973  N2   NZE  25  
NZE  N1   N4   N  0  1  Y  N  N  29.874  43.109  66.342   4.489   2.680  -0.066  N1   NZE  26  
NZE  N    N5   N  0  1  N  N  N  28.180  40.922  68.288   5.990  -0.092   0.788  N    NZE  27  
NZE  C    C21  C  0  1  N  N  N  29.608  40.479  68.267   5.297  -1.161   0.056  C    NZE  28  
NZE  H1   H1   H  0  1  N  N  N  28.677  42.924  68.761   5.570   1.497   2.097  H1   NZE  29  
NZE  H2   H2   H  0  1  N  N  N  27.032  42.688  68.080   4.376   0.177   2.106  H2   NZE  30  
NZE  H3   H3   H  0  1  N  N  N  29.138  43.890  62.270   1.025   2.702  -2.411  H3   NZE  31  
NZE  H4   H4   H  0  1  N  N  N  27.557  39.011  67.629   6.446  -1.233   2.492  H4   NZE  32  
NZE  H5   H5   H  0  1  N  N  N  26.365  40.330  67.377   7.665  -1.293   1.196  H5   NZE  33  
NZE  H6   H6   H  0  1  N  N  N  27.817  40.220  66.326   7.514   0.162   2.211  H6   NZE  34  
NZE  H7   H7   H  0  1  N  N  N  25.825  42.362  65.778   2.454  -0.845   0.739  H7   NZE  35  
NZE  H8   H8   H  0  1  N  N  N  22.119  44.499  62.058  -3.087  -2.295   0.103  H8   NZE  36  
NZE  H9   H9   H  0  1  N  N  N  23.211  46.550  62.504  -3.745  -0.482  -0.717  H9   NZE  37  
NZE  H10  H10  H  0  1  N  N  N  23.885  46.170  60.883  -3.429  -0.453   1.034  H10  NZE  38  
NZE  H11  H11  H  0  1  N  N  N  26.198  47.426  59.424  -5.205   1.610   2.585  H11  NZE  39  
NZE  H12  H12  H  0  1  N  N  N  22.218  40.457  63.608   0.340  -4.773  -0.477  H12  NZE  40  
NZE  H13  H13  H  0  1  N  N  N  24.678  40.751  64.106   1.749  -2.779  -0.765  H13  NZE  41  
NZE  H14  H14  H  0  1  N  N  N  25.307  47.521  63.213  -3.120   2.005   0.938  H14  NZE  42  
NZE  H15  H15  H  0  1  N  N  N  24.772  48.297  61.684  -3.436   1.976  -0.814  H15  NZE  43  
NZE  H16  H16  H  0  1  N  N  N  27.726  46.831  63.311  -5.931   1.541  -1.601  H16  NZE  44  
NZE  H17  H17  H  0  1  N  N  N  28.811  46.940  59.196  -7.794   1.695   2.163  H17  NZE  45  
NZE  H18  H18  H  0  1  N  N  N  26.747  43.577  61.707  -0.345   0.710  -2.107  H18  NZE  46  
NZE  H19  H19  H  0  1  N  N  N  30.870  43.651  64.546   3.483   3.877  -1.489  H19  NZE  47  
NZE  H21  H21  H  0  1  N  N  N  30.195  41.098  68.961   4.630  -0.720  -0.686  H21  NZE  48  
NZE  H22  H22  H  0  1  N  N  N  29.669  39.425  68.575   6.030  -1.793  -0.445  H22  NZE  49  
NZE  H23  H23  H  0  1  N  N  N  30.010  40.587  67.249   4.716  -1.763   0.754  H23  NZE  50  
#   #
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
NZE  C19  C18  DOUB  Y  N   1  
NZE  C19  N4   SING  Y  N   2  
NZE  C18  N3   SING  Y  N   3  
NZE  N4   C20  DOUB  Y  N   4  
NZE  N3   C17  SING  N  N   5  
NZE  N3   C20  SING  Y  N   6  
NZE  C16  C17  SING  N  N   7  
NZE  C16  O    SING  N  N   8  
NZE  C14  C15  DOUB  Y  N   9  
NZE  C14  C13  SING  Y  N  10  
NZE  F    C13  SING  N  N  11  
NZE  O    C15  SING  N  N  12  
NZE  C6   C5   DOUB  Y  N  13  
NZE  C6   C7   SING  Y  N  14  
NZE  C15  C10  SING  Y  N  15  
NZE  C13  C12  DOUB  Y  N  16  
NZE  C5   C4   SING  Y  N  17  
NZE  C10  C11  DOUB  Y  N  18  
NZE  C10  C7   SING  N  N  19  
NZE  C12  C11  SING  Y  N  20  
NZE  C7   C8   DOUB  Y  N  21  
NZE  C4   N2   SING  Y  N  22  
NZE  C4   C9   DOUB  Y  N  23  
NZE  N2   N1   SING  Y  N  24  
NZE  C8   C9   SING  Y  N  25  
NZE  C9   C3   SING  Y  N  26  
NZE  N1   C3   DOUB  Y  N  27  
NZE  C3   C2   SING  N  N  28  
NZE  C1   N    SING  N  N  29  
NZE  C2   N    SING  N  N  30  
NZE  C    N    SING  N  N  31  
NZE  C2   H1   SING  N  N  32  
NZE  C2   H2   SING  N  N  33  
NZE  C5   H3   SING  N  N  34  
NZE  C1   H4   SING  N  N  35  
NZE  C1   H5   SING  N  N  36  
NZE  C1   H6   SING  N  N  37  
NZE  C8   H7   SING  N  N  38  
NZE  C14  H8   SING  N  N  39  
NZE  C16  H9   SING  N  N  40  
NZE  C16  H10  SING  N  N  41  
NZE  C18  H11  SING  N  N  42  
NZE  C12  H12  SING  N  N  43  
NZE  C11  H13  SING  N  N  44  
NZE  C17  H14  SING  N  N  45  
NZE  C17  H15  SING  N  N  46  
NZE  C20  H16  SING  N  N  47  
NZE  C19  H17  SING  N  N  48  
NZE  C6   H18  SING  N  N  49  
NZE  N2   H19  SING  N  N  50  
NZE  C    H21  SING  N  N  51  
NZE  C    H22  SING  N  N  52  
NZE  C    H23  SING  N  N  53  
#   #
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
NZE  InChI             InChI                 1.03   "InChI=1S/C21H22FN5O/c1-26(2)13-20-18-11-15(3-6-19(18)24-25-20)17-5-4-16(22)12-21(17)28-10-9-27-8-7-23-14-27/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,24,25)"  
NZE  InChIKey          InChI                 1.03   YRWJVRAKMIULHA-UHFFFAOYSA-N  
NZE  SMILES_CANONICAL  CACTVS                3.385  "CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3OCCn4ccnc4"  
NZE  SMILES            CACTVS                3.385  "CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3OCCn4ccnc4"  
NZE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(C)Cc1c2cc(ccc2[nH]n1)c3ccc(cc3OCCn4ccnc4)F"  
NZE  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(C)Cc1c2cc(ccc2[nH]n1)c3ccc(cc3OCCn4ccnc4)F"  
#
_pdbx_chem_comp_identifier.comp_id          NZE
_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       "1-[5-[4-fluoranyl-2-(2-imidazol-1-ylethoxy)phenyl]-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NZE
_pdbx_chem_comp_synonyms.name        "1-[5-[4-fluoranyl-2-(2-imidazol-1-ylethoxy)phenyl]-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NZE  "Create component"  2020-01-13  PDBE  
NZE  "Modify synonyms"   2020-06-05  PDBE  
NZE  "Initial release"   2021-07-21  RCSB  
##
