data_N0U
# 
_chem_comp.id                                    N0U 
_chem_comp.name                                  "3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H26 F2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-11 
_chem_comp.pdbx_modified_date                    2023-09-25 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        460.518 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N0U 
_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        8AN8 
_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 
N0U C1  C1  C 0 1 Y N N -30.060 -3.386  25.714 0.256  1.772  0.391  C1  N0U 1  
N0U C2  C2  C 0 1 Y N N -30.874 -4.512  25.748 -0.728 2.678  0.050  C2  N0U 2  
N0U C3  C3  C 0 1 Y N N -30.689 -5.574  24.883 -2.025 2.246  -0.140 C3  N0U 3  
N0U C7  C4  C 0 1 N N R -27.930 -2.413  24.383 1.087  -0.503 0.921  C7  N0U 4  
N0U C8  C5  C 0 1 N N N -28.121 -1.723  23.039 0.712  -1.955 0.627  C8  N0U 5  
N0U C9  C6  C 0 1 N N N -27.879 -2.888  22.070 -0.653 -2.240 1.263  C9  N0U 6  
N0U C10 C7  C 0 1 N N N -27.682 -4.237  22.892 -1.718 -1.467 0.490  C10 N0U 7  
N0U C11 C8  C 0 1 N N N -26.569 -2.298  26.403 2.228  -0.104 -1.310 C11 N0U 8  
N0U C12 C9  C 0 1 N N N -27.692 -0.285  25.873 3.434  0.137  0.793  C12 N0U 9  
N0U C13 C10 C 0 1 Y N N -27.010 0.226   27.119 4.614  0.599  0.025  C13 N0U 10 
N0U C14 C11 C 0 1 Y N N -25.826 0.963   26.997 5.477  -0.335 -0.543 C14 N0U 11 
N0U C15 C12 C 0 1 Y N N -25.215 1.411   28.163 6.576  0.113  -1.259 C15 N0U 12 
N0U C16 C13 C 0 1 Y N N -25.783 1.114   29.388 6.774  1.479  -1.383 C16 N0U 13 
N0U C19 C14 C 0 1 Y N N -29.523 -6.740  23.044 -3.724 0.428  -0.180 C19 N0U 14 
N0U C20 C15 C 0 1 Y N N -28.275 -7.356  22.913 -3.983 -0.664 -1.018 C20 N0U 15 
N0U C21 C16 C 0 1 Y N N -28.098 -8.481  22.130 -5.257 -1.106 -1.205 C21 N0U 16 
N0U C22 C17 C 0 1 Y N N -29.184 -9.041  21.467 -6.323 -0.467 -0.556 C22 N0U 17 
N0U C24 C18 C 0 1 Y N N -30.443 -8.435  21.615 -6.070 0.632  0.288  C24 N0U 18 
N0U F1  F1  F 0 1 N N N -23.933 1.084   25.613 6.423  -2.511 -0.520 F1  N0U 19 
N0U C18 C19 C 0 1 N N N -25.279 1.242   25.633 5.220  -1.811 -0.381 C18 N0U 20 
N0U F   F2  F 0 1 N N N -25.567 2.543   25.346 4.683  -2.054 0.888  F   N0U 21 
N0U C17 C20 C 0 1 Y N N -26.946 0.375   29.412 5.874  2.352  -0.791 C17 N0U 22 
N0U N1  N1  N 0 1 Y N N -27.566 -0.074  28.308 4.837  1.900  -0.121 N1  N0U 23 
N0U O   O1  O 0 1 N N N -28.411 0.462   25.239 3.505  0.016  2.000  O   N0U 24 
N0U N   N2  N 0 1 N N N -27.465 -1.569  25.508 2.283  -0.148 0.153  N   N0U 25 
N0U C6  C21 C 0 1 Y N N -29.040 -3.371  24.750 -0.039 0.422  0.542  C6  N0U 26 
N0U C   C22 C 0 1 N N N -30.307 -2.257  26.682 1.670  2.252  0.598  C   N0U 27 
N0U C5  C23 C 0 1 Y N N -28.824 -4.430  23.869 -1.326 -0.021 0.345  C5  N0U 28 
N0U C4  C24 C 0 1 Y N N -29.674 -5.547  23.921 -2.330 0.897  0.012  C4  N0U 29 
N0U C25 C25 C 0 1 Y N N -30.622 -7.302  22.396 -4.766 1.078  0.467  C25 N0U 30 
N0U N3  N3  N 0 1 Y N N -31.312 -9.171  20.877 -7.287 1.041  0.773  N3  N0U 31 
N0U N2  N4  N 0 1 Y N N -30.687 -10.221 20.258 -8.273 0.206  0.234  N2  N0U 32 
N0U C23 C26 C 0 1 Y N N -29.410 -10.154 20.605 -7.722 -0.684 -0.539 C23 N0U 33 
N0U C26 C27 C 0 1 N N N -28.413 -11.161 20.106 -8.453 -1.760 -1.300 C26 N0U 34 
N0U H1  H1  H 0 1 N N N -31.675 -4.558  26.471 -0.484 3.723  -0.068 H1  N0U 35 
N0U H2  H2  H 0 1 N N N -31.336 -6.436  24.951 -2.799 2.951  -0.405 H2  N0U 36 
N0U H3  H3  H 0 1 N N N -27.076 -3.081  24.198 1.298  -0.396 1.985  H3  N0U 37 
N0U H4  H4  H 0 1 N N N -27.387 -0.917  22.892 0.655  -2.108 -0.451 H4  N0U 38 
N0U H5  H5  H 0 1 N N N -29.138 -1.317  22.935 1.463  -2.621 1.053  H5  N0U 39 
N0U H6  H6  H 0 1 N N N -26.976 -2.687  21.475 -0.869 -3.307 1.218  H6  N0U 40 
N0U H7  H7  H 0 1 N N N -28.745 -2.992  21.399 -0.642 -1.910 2.302  H7  N0U 41 
N0U H8  H8  H 0 1 N N N -27.655 -5.087  22.194 -1.829 -1.904 -0.502 H8  N0U 42 
N0U H9  H9  H 0 1 N N N -26.734 -4.188  23.447 -2.668 -1.536 1.021  H9  N0U 43 
N0U H10 H10 H 0 1 N N N -26.249 -1.636  27.221 2.019  0.915  -1.635 H10 N0U 44 
N0U H11 H11 H 0 1 N N N -27.096 -3.168  26.821 3.185  -0.427 -1.720 H11 N0U 45 
N0U H12 H12 H 0 1 N N N -25.687 -2.639  25.841 1.439  -0.767 -1.664 H12 N0U 46 
N0U H13 H13 H 0 1 N N N -24.303 1.987   28.112 7.264  -0.587 -1.711 H13 N0U 47 
N0U H14 H14 H 0 1 N N N -25.326 1.454   30.306 7.621  1.860  -1.934 H14 N0U 48 
N0U H15 H15 H 0 1 N N N -27.427 -6.942  23.438 -3.165 -1.159 -1.521 H15 N0U 49 
N0U H16 H16 H 0 1 N N N -27.118 -8.924  22.033 -5.446 -1.948 -1.854 H16 N0U 50 
N0U H17 H17 H 0 1 N N N -25.763 0.568   24.912 4.515  -2.142 -1.143 H17 N0U 51 
N0U H18 H18 H 0 1 N N N -27.383 0.144   30.372 6.025  3.417  -0.884 H18 N0U 52 
N0U H19 H19 H 0 1 N N N -31.012 -1.540  26.237 2.006  1.972  1.596  H19 N0U 53 
N0U H20 H20 H 0 1 N N N -30.732 -2.659  27.614 2.321  1.794  -0.146 H20 N0U 54 
N0U H21 H21 H 0 1 N N N -29.357 -1.748  26.902 1.704  3.336  0.493  H21 N0U 55 
N0U H22 H22 H 0 1 N N N -31.602 -6.860  22.501 -4.563 1.920  1.112  H22 N0U 56 
N0U H23 H23 H 0 1 N N N -32.288 -8.971  20.795 -7.437 1.781  1.383  H23 N0U 57 
N0U H24 H24 H 0 1 N N N -28.921 -11.890 19.457 -8.730 -1.384 -2.285 H24 N0U 58 
N0U H25 H25 H 0 1 N N N -27.627 -10.646 19.534 -7.806 -2.629 -1.412 H25 N0U 59 
N0U H26 H26 H 0 1 N N N -27.961 -11.684 20.962 -9.353 -2.043 -0.754 H26 N0U 60 
# 
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 
N0U C26 C23 SING N N 1  
N0U N2  C23 DOUB Y N 2  
N0U N2  N3  SING Y N 3  
N0U C23 C22 SING Y N 4  
N0U N3  C24 SING Y N 5  
N0U C22 C24 DOUB Y N 6  
N0U C22 C21 SING Y N 7  
N0U C24 C25 SING Y N 8  
N0U C9  C10 SING N N 9  
N0U C9  C8  SING N N 10 
N0U C21 C20 DOUB Y N 11 
N0U C25 C19 DOUB Y N 12 
N0U C10 C5  SING N N 13 
N0U C20 C19 SING Y N 14 
N0U C8  C7  SING N N 15 
N0U C19 C4  SING N N 16 
N0U C5  C4  DOUB Y N 17 
N0U C5  C6  SING Y N 18 
N0U C4  C3  SING Y N 19 
N0U C7  C6  SING N N 20 
N0U C7  N   SING N N 21 
N0U C6  C1  DOUB Y N 22 
N0U C3  C2  DOUB Y N 23 
N0U O   C12 DOUB N N 24 
N0U F   C18 SING N N 25 
N0U N   C12 SING N N 26 
N0U N   C11 SING N N 27 
N0U F1  C18 SING N N 28 
N0U C18 C14 SING N N 29 
N0U C1  C2  SING Y N 30 
N0U C1  C   SING N N 31 
N0U C12 C13 SING N N 32 
N0U C14 C13 DOUB Y N 33 
N0U C14 C15 SING Y N 34 
N0U C13 N1  SING Y N 35 
N0U C15 C16 DOUB Y N 36 
N0U N1  C17 DOUB Y N 37 
N0U C16 C17 SING Y N 38 
N0U C2  H1  SING N N 39 
N0U C3  H2  SING N N 40 
N0U C7  H3  SING N N 41 
N0U C8  H4  SING N N 42 
N0U C8  H5  SING N N 43 
N0U C9  H6  SING N N 44 
N0U C9  H7  SING N N 45 
N0U C10 H8  SING N N 46 
N0U C10 H9  SING N N 47 
N0U C11 H10 SING N N 48 
N0U C11 H11 SING N N 49 
N0U C11 H12 SING N N 50 
N0U C15 H13 SING N N 51 
N0U C16 H14 SING N N 52 
N0U C20 H15 SING N N 53 
N0U C21 H16 SING N N 54 
N0U C18 H17 SING N N 55 
N0U C17 H18 SING N N 56 
N0U C   H19 SING N N 57 
N0U C   H20 SING N N 58 
N0U C   H21 SING N N 59 
N0U C25 H22 SING N N 60 
N0U N3  H23 SING N N 61 
N0U C26 H24 SING N N 62 
N0U C26 H25 SING N N 63 
N0U C26 H26 SING N N 64 
# 
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 
N0U InChI            InChI                1.06  "InChI=1S/C27H26F2N4O/c1-15-9-11-19(17-10-12-18-16(2)31-32-22(18)14-17)20-6-4-8-23(24(15)20)33(3)27(34)25-21(26(28)29)7-5-13-30-25/h5,7,9-14,23,26H,4,6,8H2,1-3H3,(H,31,32)/t23-/m1/s1" 
N0U InChIKey         InChI                1.06  ZGVMLURVURNUQI-HSZRJFAPSA-N                                                                                                                                                             
N0U SMILES_CANONICAL CACTVS               3.385 "CN([C@@H]1CCCc2c(ccc(C)c12)c3ccc4c(C)n[nH]c4c3)C(=O)c5ncccc5C(F)F"                                                                                                                     
N0U SMILES           CACTVS               3.385 "CN([CH]1CCCc2c(ccc(C)c12)c3ccc4c(C)n[nH]c4c3)C(=O)c5ncccc5C(F)F"                                                                                                                       
N0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c2c1[C@@H](CCC2)N(C)C(=O)c3c(cccn3)C(F)F)c4ccc5c(n[nH]c5c4)C"                                                                                                                   
N0U SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c2c1C(CCC2)N(C)C(=O)c3c(cccn3)C(F)F)c4ccc5c(n[nH]c5c4)C"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           N0U 
_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        "3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-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 
N0U "Create component"   2022-08-11 PDBE 
N0U "Initial release"    2022-08-31 RCSB 
N0U "Modify descriptor"  2023-09-23 RCSB 
N0U "Obsolete component" 2023-09-25 PDBE 
# 
