data_A1CN8
# 
_chem_comp.id                                    A1CN8 
_chem_comp.name                                  "6-({2,3-difluoro-5-[2-(4-fluoropiperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 F3 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-21 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        379.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CN8 
_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        9Q4N 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1CN8 C17 C1  C 0 1 N N N N N N -6.446  1.782  -36.243 -2.414 -0.367 -0.973 C17 A1CN8 1  
A1CN8 C22 C2  C 0 1 N N N N N N -3.649  0.430  -34.833 -4.734 1.733  1.110  C22 A1CN8 2  
A1CN8 C11 C3  C 0 1 Y N N N N N -8.880  1.632  -39.179 1.131  -1.396 -0.161 C11 A1CN8 3  
A1CN8 C18 C4  C 0 1 N N N N N N -5.577  0.526  -36.347 -3.062 0.181  0.300  C18 A1CN8 4  
A1CN8 C23 C5  C 0 1 N N N N N N -2.851  -0.837 -34.539 -5.851 2.684  0.672  C23 A1CN8 5  
A1CN8 F12 F1  F 0 1 N N N N N N -8.967  3.001  -41.153 2.048  -3.512 0.398  F12 A1CN8 6  
A1CN8 F13 F2  F 0 1 N N N N N N -6.845  4.438  -40.322 -0.427 -4.662 0.182  F13 A1CN8 7  
A1CN8 C02 C6  C 0 1 Y N N N N N -14.389 0.682  -39.417 5.408  2.759  -0.169 C02 A1CN8 8  
A1CN8 C03 C7  C 0 1 Y N N N N N -14.709 -0.289 -40.365 6.438  1.889  0.174  C03 A1CN8 9  
A1CN8 C04 C8  C 0 1 Y N N N N N -13.716 -1.173 -40.774 6.152  0.551  0.370  C04 A1CN8 10 
A1CN8 C05 C9  C 0 1 Y N N N N N -12.439 -1.071 -40.236 4.839  0.124  0.216  C05 A1CN8 11 
A1CN8 C06 C10 C 0 1 Y N N N N N -12.148 -0.094 -39.293 3.866  1.042  -0.126 C06 A1CN8 12 
A1CN8 C07 C11 C 0 1 N N N N N N -14.017 -2.240 -41.781 7.240  -0.424 0.742  C07 A1CN8 13 
A1CN8 C08 C12 C 0 1 N N N N N N -10.736 0.018  -38.740 2.440  0.585  -0.294 C08 A1CN8 14 
A1CN8 C12 C13 C 0 1 Y N N N N N -8.394  2.681  -39.971 0.977  -2.757 0.068  C12 A1CN8 15 
A1CN8 C13 C14 C 0 1 Y N N N N N -7.297  3.427  -39.551 -0.275 -3.338 -0.041 C13 A1CN8 16 
A1CN8 C14 C15 C 0 1 Y N N N N N -6.669  3.139  -38.339 -1.371 -2.562 -0.379 C14 A1CN8 17 
A1CN8 C15 C16 C 0 1 Y N N N N N -7.135  2.092  -37.552 -1.218 -1.208 -0.606 C15 A1CN8 18 
A1CN8 C16 C17 C 0 1 Y N N N N N -8.240  1.347  -37.969 0.030  -0.623 -0.499 C16 A1CN8 19 
A1CN8 C24 C18 C 0 1 N N N N N N -3.168  -1.894 -35.583 -6.978 1.875  0.025  C24 A1CN8 20 
A1CN8 C25 C19 C 0 1 N N N N N N -4.648  -2.255 -35.501 -6.414 1.084  -1.158 C25 A1CN8 21 
A1CN8 C26 C20 C 0 1 N N N N N N -5.423  -1.257 -34.650 -5.281 0.180  -0.668 C26 A1CN8 22 
A1CN8 F27 F3  F 0 1 N N N N N N -2.913  -1.387 -36.830 -7.517 0.989  0.965  F27 A1CN8 23 
A1CN8 N01 N1  N 0 1 Y N N N N N -13.136 0.755  -38.908 4.168  2.314  -0.301 N01 A1CN8 24 
A1CN8 N02 N2  N 0 1 N N N N N N -15.346 1.554  -39.016 5.681  4.107  -0.369 N02 A1CN8 25 
A1CN8 N21 N3  N 0 1 N N N N N N -5.094  0.147  -34.994 -4.227 1.001  -0.058 N21 A1CN8 26 
A1CN8 O09 O1  O 0 1 N N N N N N -9.975  0.892  -39.595 2.358  -0.821 -0.050 O09 A1CN8 27 
A1CN8 H1  H1  H 0 1 N N N N N N -5.809  2.635  -35.964 -3.135 -0.978 -1.515 H1  A1CN8 28 
A1CN8 H2  H2  H 0 1 N N N N N N -7.209  1.625  -35.466 -2.094 0.463  -1.604 H2  A1CN8 29 
A1CN8 H3  H3  H 0 1 N N N N N N -3.269  0.882  -35.761 -3.923 2.307  1.558  H3  A1CN8 30 
A1CN8 H4  H4  H 0 1 N N N N N N -3.515  1.136  -34.000 -5.125 1.025  1.841  H4  A1CN8 31 
A1CN8 H5  H5  H 0 1 N N N N N N -6.172  -0.298 -36.769 -3.381 -0.649 0.930  H5  A1CN8 32 
A1CN8 H6  H6  H 0 1 N N N N N N -4.716  0.729  -37.001 -2.340 0.792  0.841  H6  A1CN8 33 
A1CN8 H7  H7  H 0 1 N N N N N N -3.120  -1.216 -33.542 -6.237 3.216  1.542  H7  A1CN8 34 
A1CN8 H8  H8  H 0 1 N N N N N N -1.776  -0.607 -34.566 -5.457 3.401  -0.048 H8  A1CN8 35 
A1CN8 H9  H9  H 0 1 N N N N N N -15.707 -0.353 -40.773 7.449  2.255  0.285  H9  A1CN8 36 
A1CN8 H10 H10 H 0 1 N N N N N N -11.667 -1.756 -40.553 4.582  -0.915 0.361  H10 A1CN8 37 
A1CN8 H11 H11 H 0 1 N N N N N N -13.824 -1.855 -42.793 7.326  -0.475 1.827  H11 A1CN8 38 
A1CN8 H12 H12 H 0 1 N N N N N N -13.375 -3.113 -41.593 6.993  -1.411 0.349  H12 A1CN8 39 
A1CN8 H13 H13 H 0 1 N N N N N N -15.073 -2.536 -41.696 8.187  -0.090 0.317  H13 A1CN8 40 
A1CN8 H14 H14 H 0 1 N N N N N N -10.268 -0.977 -38.716 1.803  1.115  0.414  H14 A1CN8 41 
A1CN8 H15 H15 H 0 1 N N N N N N -10.769 0.432  -37.722 2.108  0.797  -1.311 H15 A1CN8 42 
A1CN8 H16 H16 H 0 1 N N N N N N -5.824  3.727  -38.013 -2.348 -3.016 -0.464 H16 A1CN8 43 
A1CN8 H17 H17 H 0 1 N N N N N N -8.605  0.541  -37.349 0.147  0.435  -0.678 H17 A1CN8 44 
A1CN8 H18 H18 H 0 1 N N N N N N -2.566  -2.793 -35.384 -7.756 2.552  -0.327 H18 A1CN8 45 
A1CN8 H19 H19 H 0 1 N N N N N N -5.070  -2.262 -36.517 -7.203 0.473  -1.597 H19 A1CN8 46 
A1CN8 H20 H20 H 0 1 N N N N N N -4.747  -3.256 -35.056 -6.029 1.776  -1.908 H20 A1CN8 47 
A1CN8 H21 H21 H 0 1 N N N N N N -6.500  -1.417 -34.808 -5.669 -0.521 0.071  H21 A1CN8 48 
A1CN8 H22 H22 H 0 1 N N N N N N -5.178  -1.429 -33.591 -4.867 -0.374 -1.511 H22 A1CN8 49 
A1CN8 H23 H23 H 0 1 N N N N N N -14.962 2.185  -38.342 4.965  4.717  -0.605 H23 A1CN8 50 
A1CN8 H24 H24 H 0 1 N N N N N N -15.677 2.071  -39.805 6.589  4.437  -0.273 H24 A1CN8 51 
# 
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 
A1CN8 C07 C04 SING N N 1  
A1CN8 F12 C12 SING N N 2  
A1CN8 C04 C03 DOUB Y N 3  
A1CN8 C04 C05 SING Y N 4  
A1CN8 C03 C02 SING Y N 5  
A1CN8 F13 C13 SING N N 6  
A1CN8 C05 C06 DOUB Y N 7  
A1CN8 C12 C13 DOUB Y N 8  
A1CN8 C12 C11 SING Y N 9  
A1CN8 O09 C11 SING N N 10 
A1CN8 O09 C08 SING N N 11 
A1CN8 C13 C14 SING Y N 12 
A1CN8 C02 N02 SING N N 13 
A1CN8 C02 N01 DOUB Y N 14 
A1CN8 C06 N01 SING Y N 15 
A1CN8 C06 C08 SING N N 16 
A1CN8 C11 C16 DOUB Y N 17 
A1CN8 C14 C15 DOUB Y N 18 
A1CN8 C16 C15 SING Y N 19 
A1CN8 C15 C17 SING N N 20 
A1CN8 F27 C24 SING N N 21 
A1CN8 C18 C17 SING N N 22 
A1CN8 C18 N21 SING N N 23 
A1CN8 C24 C25 SING N N 24 
A1CN8 C24 C23 SING N N 25 
A1CN8 C25 C26 SING N N 26 
A1CN8 N21 C22 SING N N 27 
A1CN8 N21 C26 SING N N 28 
A1CN8 C22 C23 SING N N 29 
A1CN8 C17 H1  SING N N 30 
A1CN8 C17 H2  SING N N 31 
A1CN8 C22 H3  SING N N 32 
A1CN8 C22 H4  SING N N 33 
A1CN8 C18 H5  SING N N 34 
A1CN8 C18 H6  SING N N 35 
A1CN8 C23 H7  SING N N 36 
A1CN8 C23 H8  SING N N 37 
A1CN8 C03 H9  SING N N 38 
A1CN8 C05 H10 SING N N 39 
A1CN8 C07 H11 SING N N 40 
A1CN8 C07 H12 SING N N 41 
A1CN8 C07 H13 SING N N 42 
A1CN8 C08 H14 SING N N 43 
A1CN8 C08 H15 SING N N 44 
A1CN8 C14 H16 SING N N 45 
A1CN8 C16 H17 SING N N 46 
A1CN8 C24 H18 SING N N 47 
A1CN8 C25 H19 SING N N 48 
A1CN8 C25 H20 SING N N 49 
A1CN8 C26 H21 SING N N 50 
A1CN8 C26 H22 SING N N 51 
A1CN8 N02 H23 SING N N 52 
A1CN8 N02 H24 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 
A1CN8 SMILES           ACDLabs              14.52   "Cc1cc(nc(N)c1)COc1cc(CCN2CCC(F)CC2)cc(F)c1F"                                                                                              
A1CN8 InChI            InChI                1.06    "InChI=1S/C20H24F3N3O/c1-13-8-16(25-19(24)9-13)12-27-18-11-14(10-17(22)20(18)23)2-5-26-6-3-15(21)4-7-26/h8-11,15H,2-7,12H2,1H3,(H2,24,25)" 
A1CN8 InChIKey         InChI                1.06    GHGQQKFMHOQYBB-UHFFFAOYSA-N                                                                                                                
A1CN8 SMILES_CANONICAL CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CCC(F)CC3)cc(F)c2F)c1"                                                                                              
A1CN8 SMILES           CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CCC(F)CC3)cc(F)c2F)c1"                                                                                              
A1CN8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC(CC3)F"                                                                                              
A1CN8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC(CC3)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 
A1CN8 "SYSTEMATIC NAME" ACDLabs              14.52   "6-({2,3-difluoro-5-[2-(4-fluoropiperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine"           
A1CN8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[[2,3-bis(fluoranyl)-5-[2-(4-fluoranylpiperidin-1-yl)ethyl]phenoxy]methyl]-4-methyl-pyridin-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 
A1CN8 "Create component" 2025-08-21 RCSB 
A1CN8 "Initial release"  2025-09-10 RCSB 
# 
