data_A1CN9
# 
_chem_comp.id                                    A1CN9 
_chem_comp.name                                  "6-({5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 F4 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                        397.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CN9 
_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        9Q4O 
_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 
A1CN9 C02 C1  C 0 1 Y N N N N N 257.063 349.875 -58.941 4.978  3.278  -0.137 C02 A1CN9 1  
A1CN9 C03 C2  C 0 1 Y N N N N N 256.795 350.921 -59.826 6.158  2.614  0.182  C03 A1CN9 2  
A1CN9 C04 C3  C 0 1 Y N N N N N 257.809 351.346 -60.671 6.132  1.242  0.356  C04 A1CN9 3  
A1CN9 C05 C4  C 0 1 Y N N N N N 259.041 350.722 -60.613 4.923  0.578  0.204  C05 A1CN9 4  
A1CN9 C06 C5  C 0 1 Y N N N N N 259.262 349.681 -59.723 3.790  1.300  -0.114 C06 A1CN9 5  
A1CN9 C07 C6  C 0 1 N N N N N N 257.589 352.473 -61.644 7.389  0.485  0.701  C07 A1CN9 6  
A1CN9 C08 C7  C 0 1 N N N N N N 260.626 349.037 -59.617 2.474  0.585  -0.279 C08 A1CN9 7  
A1CN9 C11 C8  C 0 1 Y N N N N N 262.454 349.803 -58.024 1.564  -1.610 -0.172 C11 A1CN9 8  
A1CN9 C12 C9  C 0 1 Y N N N N N 262.801 350.749 -57.053 1.674  -2.979 0.029  C12 A1CN9 9  
A1CN9 C13 C10 C 0 1 Y N N N N N 263.923 350.573 -56.251 0.553  -3.785 -0.081 C13 A1CN9 10 
A1CN9 C14 C11 C 0 1 Y N N N N N 264.718 349.443 -56.406 -0.675 -3.224 -0.390 C14 A1CN9 11 
A1CN9 C15 C12 C 0 1 Y N N N N N 264.380 348.503 -57.369 -0.784 -1.861 -0.590 C15 A1CN9 12 
A1CN9 C16 C13 C 0 1 Y N N N N N 263.267 348.688 -58.185 0.332  -1.053 -0.481 C16 A1CN9 13 
A1CN9 C17 C14 C 0 1 N N N N N N 265.234 347.284 -57.557 -2.122 -1.255 -0.926 C17 A1CN9 14 
A1CN9 C18 C15 C 0 1 N N N N N N 265.639 347.224 -59.025 -2.844 -0.865 0.365  C18 A1CN9 15 
A1CN9 C22 C16 C 0 1 N N N N N N 267.674 345.984 -58.636 -3.985 0.999  -0.676 C22 A1CN9 16 
A1CN9 C23 C17 C 0 1 N N N N N N 268.378 344.648 -58.835 -5.354 1.512  -1.129 C23 A1CN9 17 
A1CN9 C24 C18 C 0 1 N N N N N N 268.415 344.235 -60.305 -6.252 1.703  0.097  C24 A1CN9 18 
A1CN9 C25 C19 C 0 1 N N N N N N 267.023 344.313 -60.919 -6.367 0.374  0.848  C25 A1CN9 19 
A1CN9 C26 C20 C 0 1 N N N N N N 266.467 345.716 -60.710 -4.969 -0.106 1.243  C26 A1CN9 20 
A1CN9 F12 F1  F 0 1 N N N N N N 262.060 351.859 -56.866 2.873  -3.525 0.330  F12 A1CN9 21 
A1CN9 F13 F2  F 0 1 N N N N N N 264.235 351.496 -55.318 0.658  -5.118 0.113  F13 A1CN9 22 
A1CN9 F27 F3  F 0 1 N N N N N N 269.220 345.027 -60.990 -5.693 2.670  0.939  F27 A1CN9 23 
A1CN9 F28 F4  F 0 1 N N N N N N 268.868 342.998 -60.379 -7.523 2.118  -0.316 F28 A1CN9 24 
A1CN9 N01 N1  N 0 1 Y N N N N N 258.275 349.288 -58.902 3.844  2.609  -0.273 N01 A1CN9 25 
A1CN9 N02 N2  N 0 1 N N N N N N 256.122 349.440 -58.083 4.989  4.658  -0.308 N02 A1CN9 26 
A1CN9 N21 N3  N 0 1 N N N N N N 266.345 345.954 -59.265 -4.149 -0.274 0.036  N21 A1CN9 27 
A1CN9 O09 O1  O 0 1 N N N N N N 261.341 350.002 -58.821 2.661  -0.815 -0.060 O09 A1CN9 28 
A1CN9 H1  H1  H 0 1 N N N N N N 255.821 351.388 -59.852 7.082  3.162  0.292  H1  A1CN9 29 
A1CN9 H2  H2  H 0 1 N N N N N N 259.838 351.047 -61.266 4.869  -0.493 0.332  H2  A1CN9 30 
A1CN9 H3  H3  H 0 1 N N N N N N 257.224 352.068 -62.599 7.889  0.173  -0.216 H3  A1CN9 31 
A1CN9 H4  H4  H 0 1 N N N N N N 256.845 353.171 -61.234 8.054  1.129  1.277  H4  A1CN9 32 
A1CN9 H5  H5  H 0 1 N N N N N N 258.538 353.004 -61.810 7.133  -0.394 1.293  H5  A1CN9 33 
A1CN9 H6  H6  H 0 1 N N N N N N 260.571 348.061 -59.112 1.756  0.973  0.443  H6  A1CN9 34 
A1CN9 H7  H7  H 0 1 N N N N N N 261.089 348.912 -60.607 2.097  0.747  -1.289 H7  A1CN9 35 
A1CN9 H8  H8  H 0 1 N N N N N N 265.589 349.298 -55.784 -1.549 -3.853 -0.475 H8  A1CN9 36 
A1CN9 H9  H9  H 0 1 N N N N N N 263.034 347.960 -58.948 0.245  0.012  -0.637 H9  A1CN9 37 
A1CN9 H10 H10 H 0 1 N N N N N N 264.664 346.382 -57.288 -1.974 -0.368 -1.542 H10 A1CN9 38 
A1CN9 H11 H11 H 0 1 N N N N N N 266.131 347.353 -56.924 -2.722 -1.981 -1.474 H11 A1CN9 39 
A1CN9 H12 H12 H 0 1 N N N N N N 266.304 348.068 -59.261 -2.992 -1.753 0.980  H12 A1CN9 40 
A1CN9 H13 H13 H 0 1 N N N N N N 264.742 347.275 -59.660 -2.244 -0.139 0.912  H13 A1CN9 41 
A1CN9 H14 H14 H 0 1 N N N N N N 268.275 346.784 -59.094 -3.347 0.848  -1.548 H14 A1CN9 42 
A1CN9 H15 H15 H 0 1 N N N N N N 267.563 346.180 -57.559 -3.524 1.730  -0.012 H15 A1CN9 43 
A1CN9 H16 H16 H 0 1 N N N N N N 267.843 343.876 -58.262 -5.233 2.465  -1.644 H16 A1CN9 44 
A1CN9 H17 H17 H 0 1 N N N N N N 269.410 344.731 -58.463 -5.808 0.787  -1.804 H17 A1CN9 45 
A1CN9 H18 H18 H 0 1 N N N N N N 266.364 343.579 -60.433 -6.970 0.514  1.745  H18 A1CN9 46 
A1CN9 H19 H19 H 0 1 N N N N N N 267.082 344.096 -61.996 -6.838 -0.369 0.204  H19 A1CN9 47 
A1CN9 H20 H20 H 0 1 N N N N N N 267.150 346.456 -61.152 -4.503 0.631  1.898  H20 A1CN9 48 
A1CN9 H21 H21 H 0 1 N N N N N N 265.478 345.799 -61.185 -5.046 -1.059 1.766  H21 A1CN9 49 
A1CN9 H22 H22 H 0 1 N N N N N N 256.498 348.705 -57.519 4.168  5.126  -0.527 H22 A1CN9 50 
A1CN9 H23 H23 H 0 1 N N N N N N 255.832 350.195 -57.495 5.818  5.152  -0.209 H23 A1CN9 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 
A1CN9 C07 C04 SING N N 1  
A1CN9 F27 C24 SING N N 2  
A1CN9 C25 C26 SING N N 3  
A1CN9 C25 C24 SING N N 4  
A1CN9 C26 N21 SING N N 5  
A1CN9 C04 C05 DOUB Y N 6  
A1CN9 C04 C03 SING Y N 7  
A1CN9 C05 C06 SING Y N 8  
A1CN9 F28 C24 SING N N 9  
A1CN9 C24 C23 SING N N 10 
A1CN9 C03 C02 DOUB Y N 11 
A1CN9 C06 C08 SING N N 12 
A1CN9 C06 N01 DOUB Y N 13 
A1CN9 C08 O09 SING N N 14 
A1CN9 N21 C18 SING N N 15 
A1CN9 N21 C22 SING N N 16 
A1CN9 C18 C17 SING N N 17 
A1CN9 C02 N01 SING Y N 18 
A1CN9 C02 N02 SING N N 19 
A1CN9 C23 C22 SING N N 20 
A1CN9 O09 C11 SING N N 21 
A1CN9 C16 C11 DOUB Y N 22 
A1CN9 C16 C15 SING Y N 23 
A1CN9 C11 C12 SING Y N 24 
A1CN9 C17 C15 SING N N 25 
A1CN9 C15 C14 DOUB Y N 26 
A1CN9 C12 F12 SING N N 27 
A1CN9 C12 C13 DOUB Y N 28 
A1CN9 C14 C13 SING Y N 29 
A1CN9 C13 F13 SING N N 30 
A1CN9 C03 H1  SING N N 31 
A1CN9 C05 H2  SING N N 32 
A1CN9 C07 H3  SING N N 33 
A1CN9 C07 H4  SING N N 34 
A1CN9 C07 H5  SING N N 35 
A1CN9 C08 H6  SING N N 36 
A1CN9 C08 H7  SING N N 37 
A1CN9 C14 H8  SING N N 38 
A1CN9 C16 H9  SING N N 39 
A1CN9 C17 H10 SING N N 40 
A1CN9 C17 H11 SING N N 41 
A1CN9 C18 H12 SING N N 42 
A1CN9 C18 H13 SING N N 43 
A1CN9 C22 H14 SING N N 44 
A1CN9 C22 H15 SING N N 45 
A1CN9 C23 H16 SING N N 46 
A1CN9 C23 H17 SING N N 47 
A1CN9 C25 H18 SING N N 48 
A1CN9 C25 H19 SING N N 49 
A1CN9 C26 H20 SING N N 50 
A1CN9 C26 H21 SING N N 51 
A1CN9 N02 H22 SING N N 52 
A1CN9 N02 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 
A1CN9 SMILES           ACDLabs              14.52   "Cc1cc(nc(N)c1)COc1cc(CCN2CCC(F)(F)CC2)cc(F)c1F"                                                                                           
A1CN9 InChI            InChI                1.06    "InChI=1S/C20H23F4N3O/c1-13-8-15(26-18(25)9-13)12-28-17-11-14(10-16(21)19(17)22)2-5-27-6-3-20(23,24)4-7-27/h8-11H,2-7,12H2,1H3,(H2,25,26)" 
A1CN9 InChIKey         InChI                1.06    SCIIYAFRXFMLOP-UHFFFAOYSA-N                                                                                                                
A1CN9 SMILES_CANONICAL CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CCC(F)(F)CC3)cc(F)c2F)c1"                                                                                           
A1CN9 SMILES           CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CCC(F)(F)CC3)cc(F)c2F)c1"                                                                                           
A1CN9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC(CC3)(F)F"                                                                                           
A1CN9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC(CC3)(F)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 
A1CN9 "SYSTEMATIC NAME" ACDLabs              14.52   "6-({5-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine"              
A1CN9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[[5-[2-[4,4-bis(fluoranyl)piperidin-1-yl]ethyl]-2,3-bis(fluoranyl)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 
A1CN9 "Create component" 2025-08-21 RCSB 
A1CN9 "Initial release"  2025-09-10 RCSB 
# 
