data_9N6
# 
_chem_comp.id                                    9N6 
_chem_comp.name                                  "N-ethyl-5-fluoro-2-{[5-(2-{(3R)-6-[(2-methoxyethyl)(methyl)amino]-2-methylhexan-3-yl}-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl]oxy}-N-(propan-2-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H50 F N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-14 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        599.783 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9N6 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
9N6 C1  C1  C 0 1 N N N N N N ? ? ? -5.517 1.454  3.990  C1  9N6 1  
9N6 C2  C2  C 0 1 N N N N N N ? ? ? -4.789 0.280  3.333  C2  9N6 2  
9N6 N1  N1  N 0 1 N N N N N N ? ? ? -5.351 0.041  2.001  N1  9N6 3  
9N6 C3  C3  C 0 1 N N N N N N ? ? ? -6.389 -0.975 1.816  C3  9N6 4  
9N6 C4  C4  C 0 1 N N N N N N ? ? ? -5.847 -2.342 2.239  C4  9N6 5  
9N6 C5  C5  C 0 1 N N N N N N ? ? ? -7.607 -0.622 2.672  C5  9N6 6  
9N6 C6  C6  C 0 1 N N N N N N ? ? ? -4.912 0.756  0.947  C6  9N6 7  
9N6 O1  O1  O 0 1 N N N N N N ? ? ? -3.985 1.532  1.082  O1  9N6 8  
9N6 C7  C7  C 0 1 Y N N N N N ? ? ? -5.556 0.598  -0.371 C7  9N6 9  
9N6 C8  C8  C 0 1 Y N N N N N ? ? ? -4.783 0.299  -1.501 C8  9N6 10 
9N6 O2  O2  O 0 1 N N N N N N ? ? ? -3.439 0.154  -1.388 O2  9N6 11 
9N6 C9  C9  C 0 1 Y N N N N N ? ? ? -2.954 -1.076 -1.077 C9  9N6 12 
9N6 N2  N2  N 0 1 Y N N N N N ? ? ? -3.774 -2.104 -0.931 N2  9N6 13 
9N6 N3  N3  N 0 1 Y N N N N N ? ? ? -3.312 -3.268 -0.637 N3  9N6 14 
9N6 C10 C10 C 0 1 Y N N N N N ? ? ? -2.022 -3.480 -0.471 C10 9N6 15 
9N6 N4  N4  N 0 1 Y N N N N N ? ? ? -1.147 -2.498 -0.602 N4  9N6 16 
9N6 C11 C11 C 0 1 Y N N N N N ? ? ? -1.575 -1.278 -0.910 C11 9N6 17 
9N6 N5  N5  N 0 1 N N N N N N ? ? ? -0.681 -0.228 -1.055 N5  9N6 18 
9N6 C12 C12 C 0 1 N N N N N N ? ? ? -0.976 0.853  -0.095 C12 9N6 19 
9N6 C13 C13 C 0 1 N N N N N N ? ? ? 0.304  1.093  0.738  C13 9N6 20 
9N6 C14 C14 C 0 1 N N N N N N ? ? ? 1.404  0.497  -0.151 C14 9N6 21 
9N6 C15 C15 C 0 1 N N N N N N ? ? ? 2.746  0.225  0.505  C15 9N6 22 
9N6 N6  N6  N 0 1 N N N N N N ? ? ? 3.165  1.569  0.055  N6  9N6 23 
9N6 C16 C16 C 0 1 N N N N N N ? ? ? 2.172  1.462  -1.035 C16 9N6 24 
9N6 C17 C17 C 0 1 N N R N N N ? ? ? 4.534  1.543  -0.476 C17 9N6 25 
9N6 C18 C18 C 0 1 N N N N N N ? ? ? 5.470  0.913  0.557  C18 9N6 26 
9N6 C19 C19 C 0 1 N N N N N N ? ? ? 6.884  0.827  -0.021 C19 9N6 27 
9N6 C20 C20 C 0 1 N N N N N N ? ? ? 7.791  0.081  0.959  C20 9N6 28 
9N6 N7  N7  N 0 1 N N N N N N ? ? ? 9.149  -0.002 0.404  N7  9N6 29 
9N6 C21 C21 C 0 1 N N N N N N ? ? ? 9.760  1.331  0.308  C21 9N6 30 
9N6 C22 C22 C 0 1 N N N N N N ? ? ? 9.988  -0.909 1.198  C22 9N6 31 
9N6 C23 C23 C 0 1 N N N N N N ? ? ? 9.611  -2.358 0.883  C23 9N6 32 
9N6 O3  O3  O 0 1 N N N N N N ? ? ? 9.920  -2.644 -0.483 O3  9N6 33 
9N6 C24 C24 C 0 1 N N N N N N ? ? ? 9.605  -3.979 -0.883 C24 9N6 34 
9N6 C25 C25 C 0 1 N N N N N N ? ? ? 4.992  2.972  -0.775 C25 9N6 35 
9N6 C26 C26 C 0 1 N N N N N N ? ? ? 4.056  3.602  -1.809 C26 9N6 36 
9N6 C27 C27 C 0 1 N N N N N N ? ? ? 4.960  3.798  0.513  C27 9N6 37 
9N6 C28 C28 C 0 1 N N N N N N ? ? ? 0.713  -0.684 -0.842 C28 9N6 38 
9N6 C29 C29 C 0 1 Y N N N N N ? ? ? -5.398 0.152  -2.736 C29 9N6 39 
9N6 C30 C30 C 0 1 Y N N N N N ? ? ? -6.765 0.299  -2.851 C30 9N6 40 
9N6 C31 C31 C 0 1 Y N N N N N ? ? ? -7.535 0.596  -1.735 C31 9N6 41 
9N6 F1  F1  F 0 1 N N N N N N ? ? ? -8.873 0.738  -1.858 F1  9N6 42 
9N6 C32 C32 C 0 1 Y N N N N N ? ? ? -6.940 0.740  -0.498 C32 9N6 43 
9N6 H1  H1  H 0 1 N N N N N N ? ? ? -6.578 1.220  4.080  H1  9N6 44 
9N6 H2  H2  H 0 1 N N N N N N ? ? ? -5.100 1.632  4.982  H2  9N6 45 
9N6 H3  H3  H 0 1 N N N N N N ? ? ? -5.393 2.348  3.378  H3  9N6 46 
9N6 H4  H4  H 0 1 N N N N N N ? ? ? -3.728 0.515  3.244  H4  9N6 47 
9N6 H5  H5  H 0 1 N N N N N N ? ? ? -4.913 -0.613 3.946  H5  9N6 48 
9N6 H6  H6  H 0 1 N N N N N N ? ? ? -6.681 -1.009 0.766  H6  9N6 49 
9N6 H7  H7  H 0 1 N N N N N N ? ? ? -5.555 -2.308 3.289  H7  9N6 50 
9N6 H8  H8  H 0 1 N N N N N N ? ? ? -6.619 -3.098 2.101  H8  9N6 51 
9N6 H9  H9  H 0 1 N N N N N N ? ? ? -4.979 -2.593 1.629  H9  9N6 52 
9N6 H10 H10 H 0 1 N N N N N N ? ? ? -7.993 0.351  2.371  H10 9N6 53 
9N6 H11 H11 H 0 1 N N N N N N ? ? ? -8.380 -1.379 2.534  H11 9N6 54 
9N6 H12 H12 H 0 1 N N N N N N ? ? ? -7.315 -0.588 3.722  H12 9N6 55 
9N6 H13 H13 H 0 1 N N N N N N ? ? ? -1.674 -4.472 -0.224 H13 9N6 56 
9N6 H14 H14 H 0 1 N N N N N N ? ? ? -1.244 1.763  -0.633 H14 9N6 57 
9N6 H15 H15 H 0 1 N N N N N N ? ? ? -1.796 0.555  0.558  H15 9N6 58 
9N6 H16 H16 H 0 1 N N N N N N ? ? ? 0.469  2.159  0.895  H16 9N6 59 
9N6 H17 H17 H 0 1 N N N N N N ? ? ? 0.247  0.568  1.692  H17 9N6 60 
9N6 H18 H18 H 0 1 N N N N N N ? ? ? 2.690  0.127  1.589  H18 9N6 61 
9N6 H19 H19 H 0 1 N N N N N N ? ? ? 3.304  -0.585 0.036  H19 9N6 62 
9N6 H21 H21 H 0 1 N N N N N N ? ? ? 2.568  1.003  -1.941 H21 9N6 63 
9N6 H22 H22 H 0 1 N N N N N N ? ? ? 1.638  2.393  -1.231 H22 9N6 64 
9N6 H23 H23 H 0 1 N N N N N N ? ? ? 4.557  0.955  -1.394 H23 9N6 65 
9N6 H24 H24 H 0 1 N N N N N N ? ? ? 5.483  1.527  1.458  H24 9N6 66 
9N6 H25 H25 H 0 1 N N N N N N ? ? ? 5.117  -0.088 0.804  H25 9N6 67 
9N6 H26 H26 H 0 1 N N N N N N ? ? ? 6.857  0.292  -0.970 H26 9N6 68 
9N6 H27 H27 H 0 1 N N N N N N ? ? ? 7.273  1.833  -0.182 H27 9N6 69 
9N6 H28 H28 H 0 1 N N N N N N ? ? ? 7.819  0.616  1.909  H28 9N6 70 
9N6 H29 H29 H 0 1 N N N N N N ? ? ? 7.403  -0.925 1.120  H29 9N6 71 
9N6 H31 H31 H 0 1 N N N N N N ? ? ? 9.889  1.745  1.308  H31 9N6 72 
9N6 H32 H32 H 0 1 N N N N N N ? ? ? 10.731 1.250  -0.180 H32 9N6 73 
9N6 H33 H33 H 0 1 N N N N N N ? ? ? 9.113  1.986  -0.276 H33 9N6 74 
9N6 H34 H34 H 0 1 N N N N N N ? ? ? 11.037 -0.744 0.951  H34 9N6 75 
9N6 H35 H35 H 0 1 N N N N N N ? ? ? 9.830  -0.716 2.259  H35 9N6 76 
9N6 H36 H36 H 0 1 N N N N N N ? ? ? 10.175 -3.030 1.531  H36 9N6 77 
9N6 H37 H37 H 0 1 N N N N N N ? ? ? 8.544  -2.501 1.052  H37 9N6 78 
9N6 H38 H38 H 0 1 N N N N N N ? ? ? 9.868  -4.116 -1.932 H38 9N6 79 
9N6 H39 H39 H 0 1 N N N N N N ? ? ? 10.168 -4.684 -0.272 H39 9N6 80 
9N6 H40 H40 H 0 1 N N N N N N ? ? ? 8.537  -4.156 -0.750 H40 9N6 81 
9N6 H41 H41 H 0 1 N N N N N N ? ? ? 6.008  2.953  -1.169 H41 9N6 82 
9N6 H42 H42 H 0 1 N N N N N N ? ? ? 4.382  4.620  -2.021 H42 9N6 83 
9N6 H43 H43 H 0 1 N N N N N N ? ? ? 4.079  3.014  -2.726 H43 9N6 84 
9N6 H44 H44 H 0 1 N N N N N N ? ? ? 3.040  3.621  -1.415 H44 9N6 85 
9N6 H45 H45 H 0 1 N N N N N N ? ? ? 5.626  3.349  1.249  H45 9N6 86 
9N6 H46 H46 H 0 1 N N N N N N ? ? ? 5.286  4.816  0.300  H46 9N6 87 
9N6 H47 H47 H 0 1 N N N N N N ? ? ? 3.943  3.817  0.907  H47 9N6 88 
9N6 H48 H48 H 0 1 N N N N N N ? ? ? 0.731  -1.564 -0.199 H48 9N6 89 
9N6 H49 H49 H 0 1 N N N N N N ? ? ? 1.192  -0.899 -1.797 H49 9N6 90 
9N6 H50 H50 H 0 1 N N N N N N ? ? ? -4.805 -0.078 -3.609 H50 9N6 91 
9N6 H51 H51 H 0 1 N N N N N N ? ? ? -7.239 0.184  -3.814 H51 9N6 92 
9N6 H52 H52 H 0 1 N N N N N N ? ? ? -7.542 0.966  0.369  H52 9N6 93 
# 
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 
9N6 C24 O3  SING N N 1  
9N6 O3  C23 SING N N 2  
9N6 C23 C22 SING N N 3  
9N6 C21 N7  SING N N 4  
9N6 C22 N7  SING N N 5  
9N6 N7  C20 SING N N 6  
9N6 C20 C19 SING N N 7  
9N6 C19 C18 SING N N 8  
9N6 C18 C17 SING N N 9  
9N6 C15 N6  SING N N 10 
9N6 C15 C14 SING N N 11 
9N6 C17 N6  SING N N 12 
9N6 C17 C25 SING N N 13 
9N6 C27 C25 SING N N 14 
9N6 C28 C14 SING N N 15 
9N6 C28 N5  SING N N 16 
9N6 N4  C10 DOUB Y N 17 
9N6 N4  C11 SING Y N 18 
9N6 C10 N3  SING Y N 19 
9N6 N6  C16 SING N N 20 
9N6 C1  C2  SING N N 21 
9N6 C14 C16 SING N N 22 
9N6 C14 C13 SING N N 23 
9N6 C25 C26 SING N N 24 
9N6 C5  C3  SING N N 25 
9N6 C2  N1  SING N N 26 
9N6 N5  C11 SING N N 27 
9N6 N5  C12 SING N N 28 
9N6 C11 C9  DOUB Y N 29 
9N6 N3  N2  DOUB Y N 30 
9N6 C13 C12 SING N N 31 
9N6 C3  N1  SING N N 32 
9N6 C3  C4  SING N N 33 
9N6 N1  C6  SING N N 34 
9N6 N2  C9  SING Y N 35 
9N6 C9  O2  SING N N 36 
9N6 C6  O1  DOUB N N 37 
9N6 C6  C7  SING N N 38 
9N6 O2  C8  SING N N 39 
9N6 C7  C8  DOUB Y N 40 
9N6 C7  C32 SING Y N 41 
9N6 C8  C29 SING Y N 42 
9N6 C32 C31 DOUB Y N 43 
9N6 C29 C30 DOUB Y N 44 
9N6 C31 C30 SING Y N 45 
9N6 C31 F1  SING N N 46 
9N6 C1  H1  SING N N 47 
9N6 C1  H2  SING N N 48 
9N6 C1  H3  SING N N 49 
9N6 C2  H4  SING N N 50 
9N6 C2  H5  SING N N 51 
9N6 C3  H6  SING N N 52 
9N6 C4  H7  SING N N 53 
9N6 C4  H8  SING N N 54 
9N6 C4  H9  SING N N 55 
9N6 C5  H10 SING N N 56 
9N6 C5  H11 SING N N 57 
9N6 C5  H12 SING N N 58 
9N6 C10 H13 SING N N 59 
9N6 C12 H14 SING N N 60 
9N6 C12 H15 SING N N 61 
9N6 C13 H16 SING N N 62 
9N6 C13 H17 SING N N 63 
9N6 C15 H18 SING N N 64 
9N6 C15 H19 SING N N 65 
9N6 C16 H21 SING N N 66 
9N6 C16 H22 SING N N 67 
9N6 C17 H23 SING N N 68 
9N6 C18 H24 SING N N 69 
9N6 C18 H25 SING N N 70 
9N6 C19 H26 SING N N 71 
9N6 C19 H27 SING N N 72 
9N6 C20 H28 SING N N 73 
9N6 C20 H29 SING N N 74 
9N6 C21 H31 SING N N 75 
9N6 C21 H32 SING N N 76 
9N6 C21 H33 SING N N 77 
9N6 C22 H34 SING N N 78 
9N6 C22 H35 SING N N 79 
9N6 C23 H36 SING N N 80 
9N6 C23 H37 SING N N 81 
9N6 C24 H38 SING N N 82 
9N6 C24 H39 SING N N 83 
9N6 C24 H40 SING N N 84 
9N6 C25 H41 SING N N 85 
9N6 C26 H42 SING N N 86 
9N6 C26 H43 SING N N 87 
9N6 C26 H44 SING N N 88 
9N6 C27 H45 SING N N 89 
9N6 C27 H46 SING N N 90 
9N6 C27 H47 SING N N 91 
9N6 C28 H48 SING N N 92 
9N6 C28 H49 SING N N 93 
9N6 C29 H50 SING N N 94 
9N6 C30 H51 SING N N 95 
9N6 C32 H52 SING N N 96 
# 
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 
9N6 SMILES           ACDLabs              12.01 "CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(CN(C2)C(CCCN(C)CCOC)C(C)C)C1"                                                                                                                                            
9N6 InChI            InChI                1.06  "InChI=1S/C32H50FN7O3/c1-8-40(24(4)5)31(41)26-18-25(33)11-12-28(26)43-30-29(34-22-35-36-30)38-15-13-32(19-38)20-39(21-32)27(23(2)3)10-9-14-37(6)16-17-42-7/h11-12,18,22-24,27H,8-10,13-17,19-21H2,1-7H3/t27-/m1/s1" 
9N6 InChIKey         InChI                1.06  PDUGAXSIWNMIBQ-HHHXNRCGSA-N                                                                                                                                                                                         
9N6 SMILES_CANONICAL CACTVS               3.385 "CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2nncnc2N3CCC4(CN(C4)[C@H](CCCN(C)CCOC)C(C)C)C3"                                                                                                                                        
9N6 SMILES           CACTVS               3.385 "CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2nncnc2N3CCC4(CN(C4)[CH](CCCN(C)CCOC)C(C)C)C3"                                                                                                                                         
9N6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(C(C)C)C(=O)c1cc(ccc1Oc2c(ncnn2)N3CCC4(C3)CN(C4)[C@H](CCCN(C)CCOC)C(C)C)F"                                                                                                                                      
9N6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(C(C)C)C(=O)c1cc(ccc1Oc2c(ncnn2)N3CCC4(C3)CN(C4)C(CCCN(C)CCOC)C(C)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 
9N6 "SYSTEMATIC NAME" ACDLabs              12.01 "N-ethyl-5-fluoro-2-{[5-(2-{(3R)-6-[(2-methoxyethyl)(methyl)amino]-2-methylhexan-3-yl}-2,6-diazaspiro[3.4]octan-6-yl)-1,2,4-triazin-6-yl]oxy}-N-(propan-2-yl)benzamide"           
9N6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-ethyl-5-fluoranyl-2-[[5-[2-[(3~{R})-6-[2-methoxyethyl(methyl)amino]-2-methyl-hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-~{N}-propan-2-yl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9N6 "Create component"   2023-07-14 RCSB 
9N6 "Modify coordinates" 2025-11-18 RCSB 
9N6 "Initial release"    2025-11-26 RCSB 
# 
