data_A1COK
# 
_chem_comp.id                                    A1COK 
_chem_comp.name                                  "6-[(2,3-difluoro-5-{2-[(3S)-3-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                     A1COK 
_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        9Q4V 
_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 
A1COK C17 C1  C 0 1 N N N N N N -18.866 -3.519 26.419 2.460  0.281  -0.733 C17 A1COK 1  
A1COK C22 C2  C 0 1 N N N N N N -16.689 -2.598 27.017 4.645  -1.809 1.501  C22 A1COK 2  
A1COK C11 C3  C 0 1 Y N N N N N -22.044 -4.112 24.489 -1.103 1.379  -0.115 C11 A1COK 3  
A1COK C18 C4  C 0 1 N N N N N N -18.105 -4.452 27.344 3.038  -0.250 0.581  C18 A1COK 4  
A1COK C23 C5  C 0 1 N N N N N N -15.457 -1.824 27.466 5.766  -2.784 1.137  C23 A1COK 5  
A1COK F12 F1  F 0 1 N N N N N N -22.940 -6.058 23.471 -2.013 3.519  0.357  F12 A1COK 6  
A1COK F13 F2  F 0 1 N N N N N N -20.784 -7.517 24.307 0.487  4.628  0.240  F13 A1COK 7  
A1COK C02 C6  C 0 1 Y N N N N N -25.851 0.303  23.173 -5.438 -2.713 -0.249 C02 A1COK 8  
A1COK C03 C7  C 0 1 Y N N N N N -26.210 -0.319 21.980 -6.470 -1.821 0.026  C03 A1COK 9  
A1COK C04 C8  C 0 1 Y N N N N N -25.593 -1.492 21.594 -6.173 -0.483 0.210  C04 A1COK 10 
A1COK C05 C9  C 0 1 Y N N N N N -24.628 -2.049 22.437 -4.848 -0.079 0.111  C05 A1COK 11 
A1COK C06 C10 C 0 1 Y N N N N N -24.290 -1.387 23.615 -3.874 -1.018 -0.164 C06 A1COK 12 
A1COK C07 C11 C 0 1 N N N N N N -25.998 -2.143 20.283 -7.262 0.514  0.509  C07 A1COK 13 
A1COK C08 C12 C 0 1 N N N N N N -23.247 -2.004 24.514 -2.434 -0.585 -0.272 C08 A1COK 14 
A1COK C12 C13 C 0 1 Y N N N N N -21.961 -5.464 24.178 -0.939 2.741  0.095  C12 A1COK 15 
A1COK C13 C14 C 0 1 Y N N N N N -20.865 -6.204 24.605 0.326  3.302  0.036  C13 A1COK 16 
A1COK C14 C15 C 0 1 Y N N N N N -19.850 -5.589 25.343 1.425  2.504  -0.232 C14 A1COK 17 
A1COK C15 C16 C 0 1 Y N N N N N -19.939 -4.233 25.640 1.262  1.147  -0.441 C15 A1COK 18 
A1COK C16 C17 C 0 1 Y N N N N N -21.034 -3.498 25.216 0.002  0.583  -0.383 C16 A1COK 19 
A1COK C24 C18 C 0 1 N N N N N N -14.310 -2.806 27.569 6.936  -2.005 0.530  C24 A1COK 20 
A1COK C25 C19 C 0 1 N N S N N N -14.684 -3.774 28.681 6.442  -1.230 -0.695 C25 A1COK 21 
A1COK C26 C20 C 0 1 N N N N N N -15.939 -4.546 28.298 5.301  -0.300 -0.278 C26 A1COK 22 
A1COK F27 F3  F 0 1 N N N N N N -13.629 -4.635 28.687 7.493  -0.473 -1.224 F27 A1COK 23 
A1COK N01 N1  N 0 1 Y N N N N N -24.904 -0.235 23.969 -4.186 -2.289 -0.329 N01 A1COK 24 
A1COK N02 N2  N 0 1 N N N N N N -26.455 1.461  23.524 -5.723 -4.060 -0.435 N02 A1COK 25 
A1COK N21 N3  N 0 1 N N N N N N -17.056 -3.648 27.981 4.206  -1.093 0.296  N21 A1COK 26 
A1COK O09 O1  O 0 1 N N N N N N -23.112 -3.357 24.081 -2.342 0.824  -0.052 O09 A1COK 27 
A1COK H1  H1  H 0 1 N N N N N N -18.156 -3.067 25.710 3.217  0.871  -1.250 H1  A1COK 28 
A1COK H2  H2  H 0 1 N N N N N N -19.335 -2.728 27.023 2.159  -0.556 -1.362 H2  A1COK 29 
A1COK H3  H3  H 0 1 N N N N N N -17.532 -1.898 26.915 3.804  -2.362 1.921  H3  A1COK 30 
A1COK H4  H4  H 0 1 N N N N N N -16.481 -3.066 26.043 5.011  -1.093 2.236  H4  A1COK 31 
A1COK H5  H5  H 0 1 N N N N N N -18.782 -4.866 28.106 3.339  0.588  1.210  H5  A1COK 32 
A1COK H6  H6  H 0 1 N N N N N N -17.656 -5.274 26.768 2.282  -0.839 1.098  H6  A1COK 33 
A1COK H7  H7  H 0 1 N N N N N N -15.216 -1.043 26.730 6.102  -3.304 2.034  H7  A1COK 34 
A1COK H8  H8  H 0 1 N N N N N N -15.642 -1.360 28.446 5.397  -3.510 0.412  H8  A1COK 35 
A1COK H9  H9  H 0 1 N N N N N N -26.974 0.118  21.354 -7.490 -2.170 0.095  H9  A1COK 36 
A1COK H10 H10 H 0 1 N N N N N N -24.150 -2.982 22.178 -4.582 0.958  0.249  H10 A1COK 37 
A1COK H11 H11 H 0 1 N N N N N N -25.362 -1.760 19.471 -7.400 0.589  1.587  H11 A1COK 38 
A1COK H12 H12 H 0 1 N N N N N N -25.875 -3.233 20.362 -6.982 1.489  0.110  H12 A1COK 39 
A1COK H13 H13 H 0 1 N N N N N N -27.051 -1.908 20.067 -8.193 0.186  0.045  H13 A1COK 40 
A1COK H14 H14 H 0 1 N N N N N N -22.290 -1.472 24.412 -1.840 -1.110 0.477  H14 A1COK 41 
A1COK H15 H15 H 0 1 N N N N N N -23.576 -1.969 25.563 -2.057 -0.823 -1.267 H15 A1COK 42 
A1COK H16 H16 H 0 1 N N N N N N -19.001 -6.164 25.681 2.411  2.942  -0.278 H16 A1COK 43 
A1COK H17 H17 H 0 1 N N N N N N -21.102 -2.446 25.451 -0.124 -0.477 -0.546 H17 A1COK 44 
A1COK H18 H18 H 0 1 N N N N N N -14.183 -3.346 26.619 7.331  -1.307 1.268  H18 A1COK 45 
A1COK H19 H19 H 0 1 N N N N N N -13.377 -2.279 27.819 7.720  -2.701 0.229  H19 A1COK 46 
A1COK H20 H20 H 0 1 N N N N N N -14.824 -3.243 29.634 6.084  -1.931 -1.449 H20 A1COK 47 
A1COK H21 H21 H 0 1 N N N N N N -16.230 -5.193 29.139 5.664  0.409  0.466  H21 A1COK 48 
A1COK H22 H22 H 0 1 N N N N N N -15.720 -5.167 27.417 4.937  0.242  -1.151 H22 A1COK 49 
A1COK H23 H23 H 0 1 N N N N N N -26.083 1.781  24.396 -5.005 -4.686 -0.623 H23 A1COK 50 
A1COK H24 H24 H 0 1 N N N N N N -26.290 2.150  22.819 -6.638 -4.375 -0.377 H24 A1COK 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 
A1COK C07 C04 SING N N 1  
A1COK C04 C03 DOUB Y N 2  
A1COK C04 C05 SING Y N 3  
A1COK C03 C02 SING Y N 4  
A1COK C05 C06 DOUB Y N 5  
A1COK C02 N02 SING N N 6  
A1COK C02 N01 DOUB Y N 7  
A1COK F12 C12 SING N N 8  
A1COK C06 N01 SING Y N 9  
A1COK C06 C08 SING N N 10 
A1COK O09 C11 SING N N 11 
A1COK O09 C08 SING N N 12 
A1COK C12 C11 DOUB Y N 13 
A1COK C12 C13 SING Y N 14 
A1COK F13 C13 SING N N 15 
A1COK C11 C16 SING Y N 16 
A1COK C13 C14 DOUB Y N 17 
A1COK C16 C15 DOUB Y N 18 
A1COK C14 C15 SING Y N 19 
A1COK C15 C17 SING N N 20 
A1COK C17 C18 SING N N 21 
A1COK C22 C23 SING N N 22 
A1COK C22 N21 SING N N 23 
A1COK C18 N21 SING N N 24 
A1COK C23 C24 SING N N 25 
A1COK C24 C25 SING N N 26 
A1COK N21 C26 SING N N 27 
A1COK C26 C25 SING N N 28 
A1COK C25 F27 SING N N 29 
A1COK C17 H1  SING N N 30 
A1COK C17 H2  SING N N 31 
A1COK C22 H3  SING N N 32 
A1COK C22 H4  SING N N 33 
A1COK C18 H5  SING N N 34 
A1COK C18 H6  SING N N 35 
A1COK C23 H7  SING N N 36 
A1COK C23 H8  SING N N 37 
A1COK C03 H9  SING N N 38 
A1COK C05 H10 SING N N 39 
A1COK C07 H11 SING N N 40 
A1COK C07 H12 SING N N 41 
A1COK C07 H13 SING N N 42 
A1COK C08 H14 SING N N 43 
A1COK C08 H15 SING N N 44 
A1COK C14 H16 SING N N 45 
A1COK C16 H17 SING N N 46 
A1COK C24 H18 SING N N 47 
A1COK C24 H19 SING N N 48 
A1COK C25 H20 SING N N 49 
A1COK C26 H21 SING N N 50 
A1COK C26 H22 SING N N 51 
A1COK N02 H23 SING N N 52 
A1COK 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 
A1COK SMILES           ACDLabs              14.52   "Cc1cc(nc(N)c1)COc1cc(CCN2CCCC(F)C2)cc(F)c1F"                                                                                                            
A1COK InChI            InChI                1.06    "InChI=1S/C20H24F3N3O/c1-13-7-16(25-19(24)8-13)12-27-18-10-14(9-17(22)20(18)23)4-6-26-5-2-3-15(21)11-26/h7-10,15H,2-6,11-12H2,1H3,(H2,24,25)/t15-/m0/s1" 
A1COK InChIKey         InChI                1.06    BJWXCSTUZUPYSC-HNNXBMFYSA-N                                                                                                                              
A1COK SMILES_CANONICAL CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CCC[C@H](F)C3)cc(F)c2F)c1"                                                                                                        
A1COK SMILES           CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CCC[CH](F)C3)cc(F)c2F)c1"                                                                                                         
A1COK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC[C@@H](C3)F"                                                                                                       
A1COK SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCCC(C3)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 
A1COK "SYSTEMATIC NAME" ACDLabs              14.52   "6-[(2,3-difluoro-5-{2-[(3S)-3-fluoropiperidin-1-yl]ethyl}phenoxy)methyl]-4-methylpyridin-2-amine"              
A1COK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[[2,3-bis(fluoranyl)-5-[2-[(3~{S})-3-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 
A1COK "Create component" 2025-08-21 RCSB 
A1COK "Initial release"  2025-09-10 RCSB 
# 
