data_A1CN6
# 
_chem_comp.id                                    A1CN6 
_chem_comp.name                                  "6-({2,3-difluoro-5-[2-(piperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 F2 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                        361.429 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CN6 
_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        9Q4K 
_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 
A1CN6 C02 C1  C 0 1 Y N N N N N -28.658 8.517  -37.100 -4.805 -2.819 -0.078 C02 A1CN6 1  
A1CN6 C03 C2  C 0 1 Y N N N N N -29.191 9.228  -38.174 -5.874 -1.974 0.206  C03 A1CN6 2  
A1CN6 C04 C3  C 0 1 Y N N N N N -30.441 8.866  -38.654 -5.641 -0.618 0.345  C04 A1CN6 3  
A1CN6 C05 C4  C 0 1 Y N N N N N -31.122 7.813  -38.068 -4.341 -0.150 0.196  C05 A1CN6 4  
A1CN6 C06 C5  C 0 1 Y N N N N N -30.556 7.150  -37.002 -3.329 -1.045 -0.086 C06 A1CN6 5  
A1CN6 C07 C6  C 0 1 N N N N N N -31.075 9.587  -39.810 -6.771 0.331  0.652  C07 A1CN6 6  
A1CN6 C08 C7  C 0 1 N N N N N N -31.222 5.951  -36.381 -1.917 -0.543 -0.249 C08 A1CN6 7  
A1CN6 C11 C8  C 0 1 Y N N N N N -30.219 3.637  -36.943 -0.684 1.489  -0.183 C11 A1CN6 8  
A1CN6 C12 C9  C 0 1 Y N N N N N -29.550 2.974  -37.973 -0.586 2.864  -0.013 C12 A1CN6 9  
A1CN6 C13 C10 C 0 1 Y N N N N N -29.428 1.598  -37.975 0.647  3.486  -0.126 C13 A1CN6 10 
A1CN6 C14 C11 C 0 1 Y N N N N N -29.974 0.854  -36.937 1.777  2.737  -0.407 C14 A1CN6 11 
A1CN6 C15 C12 C 0 1 Y N N N N N -30.635 1.505  -35.902 1.678  1.369  -0.576 C15 A1CN6 12 
A1CN6 C16 C13 C 0 1 Y N N N N N -30.752 2.894  -35.895 0.451  0.744  -0.464 C16 A1CN6 13 
A1CN6 C17 C14 C 0 1 N N N N N N -31.232 0.709  -34.772 2.911  0.558  -0.882 C17 A1CN6 14 
A1CN6 C18 C15 C 0 1 N N N N N N -32.695 1.112  -34.688 3.553  0.093  0.426  C18 A1CN6 15 
A1CN6 C22 C16 C 0 1 N N N N N N -33.308 -0.606 -33.146 4.405  -1.948 -0.560 C22 A1CN6 16 
A1CN6 C23 C17 C 0 1 N N N N N N -33.949 -0.915 -31.801 5.683  -2.674 -0.983 C23 A1CN6 17 
A1CN6 C24 C18 C 0 1 N N N N N N -35.314 -0.257 -31.684 6.531  -2.971 0.257  C24 A1CN6 18 
A1CN6 C25 C19 C 0 1 N N N N N N -35.154 1.235  -31.899 6.840  -1.658 0.981  C25 A1CN6 19 
A1CN6 C26 C20 C 0 1 N N N N N N -34.549 1.474  -33.273 5.528  -0.961 1.348  C26 A1CN6 20 
A1CN6 F12 F1  F 0 1 N N N N N N -29.010 3.651  -39.002 -1.689 3.593  0.261  F12 A1CN6 21 
A1CN6 F13 F2  F 0 1 N N N N N N -28.793 0.992  -38.998 0.746  4.824  0.038  F13 A1CN6 22 
A1CN6 N01 N1  N 0 1 Y N N N N N -29.343 7.510  -36.565 -3.580 -2.335 -0.208 N01 A1CN6 23 
A1CN6 N02 N2  N 0 1 N N N N N N -27.441 8.810  -36.591 -5.025 -4.184 -0.221 N02 A1CN6 24 
A1CN6 N21 N3  N 0 1 N N N N N N -33.222 0.848  -33.348 4.755  -0.698 0.127  N21 A1CN6 25 
A1CN6 O09 O1  O 0 1 N N N N N N -30.293 5.018  -36.974 -1.891 0.874  -0.068 O09 A1CN6 26 
A1CN6 H1  H1  H 0 1 N N N N N N -28.643 10.043 -38.623 -6.872 -2.372 0.315  H1  A1CN6 27 
A1CN6 H2  H2  H 0 1 N N N N N N -32.089 7.514  -38.444 -4.126 0.903  0.298  H2  A1CN6 28 
A1CN6 H3  H3  H 0 1 N N N N N N -30.781 9.101  -40.752 -6.880 0.428  1.732  H3  A1CN6 29 
A1CN6 H4  H4  H 0 1 N N N N N N -32.170 9.554  -39.707 -6.553 1.307  0.219  H4  A1CN6 30 
A1CN6 H5  H5  H 0 1 N N N N N N -30.739 10.634 -39.817 -7.696 -0.057 0.226  H5  A1CN6 31 
A1CN6 H6  H6  H 0 1 N N N N N N -31.191 5.957  -35.281 -1.275 -1.016 0.494  H6  A1CN6 32 
A1CN6 H7  H7  H 0 1 N N N N N N -32.259 5.806  -36.718 -1.558 -0.788 -1.248 H7  A1CN6 33 
A1CN6 H8  H8  H 0 1 N N N N N N -29.886 -0.222 -36.934 2.738  3.224  -0.495 H8  A1CN6 34 
A1CN6 H9  H9  H 0 1 N N N N N N -31.255 3.391  -35.079 0.375  -0.325 -0.596 H9  A1CN6 35 
A1CN6 H10 H10 H 0 1 N N N N N N -31.145 -0.368 -34.978 2.635  -0.310 -1.480 H10 A1CN6 36 
A1CN6 H11 H11 H 0 1 N N N N N N -30.718 0.944  -33.828 3.620  1.171  -1.438 H11 A1CN6 37 
A1CN6 H12 H12 H 0 1 N N N N N N -32.788 2.186  -34.909 3.829  0.962  1.024  H12 A1CN6 38 
A1CN6 H13 H13 H 0 1 N N N N N N -33.273 0.534  -35.425 2.844  -0.520 0.982  H13 A1CN6 39 
A1CN6 H14 H14 H 0 1 N N N N N N -33.917 -1.049 -33.948 3.806  -1.722 -1.442 H14 A1CN6 40 
A1CN6 H15 H15 H 0 1 N N N N N N -32.296 -1.037 -33.173 3.832  -2.584 0.115  H15 A1CN6 41 
A1CN6 H16 H16 H 0 1 N N N N N N -34.065 -2.004 -31.700 5.424  -3.609 -1.479 H16 A1CN6 42 
A1CN6 H17 H17 H 0 1 N N N N N N -33.298 -0.539 -30.998 6.250  -2.043 -1.668 H17 A1CN6 43 
A1CN6 H18 H18 H 0 1 N N N N N N -35.731 -0.444 -30.683 5.979  -3.634 0.925  H18 A1CN6 44 
A1CN6 H19 H19 H 0 1 N N N N N N -35.991 -0.670 -32.446 7.462  -3.451 -0.044 H19 A1CN6 45 
A1CN6 H20 H20 H 0 1 N N N N N N -34.490 1.650  -31.126 7.407  -1.867 1.888  H20 A1CN6 46 
A1CN6 H21 H21 H 0 1 N N N N N N -36.137 1.724  -31.839 7.426  -1.012 0.327  H21 A1CN6 47 
A1CN6 H22 H22 H 0 1 N N N N N N -34.453 2.556  -33.446 4.950  -1.602 2.013  H22 A1CN6 48 
A1CN6 H23 H23 H 0 1 N N N N N N -35.203 1.036  -34.041 5.746  -0.019 1.850  H23 A1CN6 49 
A1CN6 H24 H24 H 0 1 N N N N N N -27.232 8.182  -35.842 -4.283 -4.777 -0.415 H24 A1CN6 50 
A1CN6 H25 H25 H 0 1 N N N N N N -26.749 8.716  -37.307 -5.922 -4.543 -0.127 H25 A1CN6 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 
A1CN6 C07 C04 SING N N 1  
A1CN6 F12 C12 SING N N 2  
A1CN6 F13 C13 SING N N 3  
A1CN6 C04 C03 DOUB Y N 4  
A1CN6 C04 C05 SING Y N 5  
A1CN6 C03 C02 SING Y N 6  
A1CN6 C05 C06 DOUB Y N 7  
A1CN6 C13 C12 DOUB Y N 8  
A1CN6 C13 C14 SING Y N 9  
A1CN6 C12 C11 SING Y N 10 
A1CN6 C02 N02 SING N N 11 
A1CN6 C02 N01 DOUB Y N 12 
A1CN6 C06 N01 SING Y N 13 
A1CN6 C06 C08 SING N N 14 
A1CN6 O09 C11 SING N N 15 
A1CN6 O09 C08 SING N N 16 
A1CN6 C11 C16 DOUB Y N 17 
A1CN6 C14 C15 DOUB Y N 18 
A1CN6 C15 C16 SING Y N 19 
A1CN6 C15 C17 SING N N 20 
A1CN6 C17 C18 SING N N 21 
A1CN6 C18 N21 SING N N 22 
A1CN6 N21 C26 SING N N 23 
A1CN6 N21 C22 SING N N 24 
A1CN6 C26 C25 SING N N 25 
A1CN6 C22 C23 SING N N 26 
A1CN6 C25 C24 SING N N 27 
A1CN6 C23 C24 SING N N 28 
A1CN6 C03 H1  SING N N 29 
A1CN6 C05 H2  SING N N 30 
A1CN6 C07 H3  SING N N 31 
A1CN6 C07 H4  SING N N 32 
A1CN6 C07 H5  SING N N 33 
A1CN6 C08 H6  SING N N 34 
A1CN6 C08 H7  SING N N 35 
A1CN6 C14 H8  SING N N 36 
A1CN6 C16 H9  SING N N 37 
A1CN6 C17 H10 SING N N 38 
A1CN6 C17 H11 SING N N 39 
A1CN6 C18 H12 SING N N 40 
A1CN6 C18 H13 SING N N 41 
A1CN6 C22 H14 SING N N 42 
A1CN6 C22 H15 SING N N 43 
A1CN6 C23 H16 SING N N 44 
A1CN6 C23 H17 SING N N 45 
A1CN6 C24 H18 SING N N 46 
A1CN6 C24 H19 SING N N 47 
A1CN6 C25 H20 SING N N 48 
A1CN6 C25 H21 SING N N 49 
A1CN6 C26 H22 SING N N 50 
A1CN6 C26 H23 SING N N 51 
A1CN6 N02 H24 SING N N 52 
A1CN6 N02 H25 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 
A1CN6 SMILES           ACDLabs              14.52   "Cc1cc(nc(N)c1)COc1cc(CCN2CCCCC2)cc(F)c1F"                                                                                           
A1CN6 InChI            InChI                1.06    "InChI=1S/C20H25F2N3O/c1-14-9-16(24-19(23)10-14)13-26-18-12-15(11-17(21)20(18)22)5-8-25-6-3-2-4-7-25/h9-12H,2-8,13H2,1H3,(H2,23,24)" 
A1CN6 InChIKey         InChI                1.06    GOHKMAPFFMZNEQ-UHFFFAOYSA-N                                                                                                          
A1CN6 SMILES_CANONICAL CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CCCCC3)cc(F)c2F)c1"                                                                                           
A1CN6 SMILES           CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CCCCC3)cc(F)c2F)c1"                                                                                           
A1CN6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCCCC3"                                                                                           
A1CN6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCCCC3"                                                                                           
# 
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 
A1CN6 "SYSTEMATIC NAME" ACDLabs              14.52   "6-({2,3-difluoro-5-[2-(piperidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine"      
A1CN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[[2,3-bis(fluoranyl)-5-(2-piperidin-1-ylethyl)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 
A1CN6 "Create component" 2025-08-21 RCSB 
A1CN6 "Initial release"  2025-09-10 RCSB 
# 
