data_A1A0A
# 
_chem_comp.id                                    A1A0A 
_chem_comp.name                                  "(6M)-6-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 F4 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-30 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        353.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0A 
_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        9CW3 
_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 
A1A0A C11 C1  C 0 1 Y N N N N N -31.411 6.038  -36.904 -1.606 -0.654 0.298  C11 A1A0A 1  
A1A0A C12 C2  C 0 1 Y N N N N N -30.762 4.823  -36.874 -1.883 -1.949 -0.140 C12 A1A0A 2  
A1A0A C15 C3  C 0 1 Y N N N N N -33.316 5.044  -35.844 0.579  -1.364 1.000  C15 A1A0A 3  
A1A0A N02 N1  N 0 1 N N N N N N -27.572 8.853  -37.005 -5.878 0.768  -1.284 N02 A1A0A 4  
A1A0A C03 C4  C 0 1 Y N N N N N -29.304 9.277  -38.614 -4.514 2.364  -0.111 C03 A1A0A 5  
A1A0A C04 C5  C 0 1 Y N N N N N -30.545 8.925  -39.126 -3.339 2.666  0.555  C04 A1A0A 6  
A1A0A C06 C6  C 0 1 Y N N N N N -30.683 7.183  -37.501 -2.627 0.412  0.162  C06 A1A0A 7  
A1A0A C22 C7  C 0 1 N N N N N N -36.602 4.329  -36.522 4.227  -0.554 1.092  C22 A1A0A 8  
A1A0A C23 C8  C 0 1 N N N N N N -36.938 3.109  -37.363 5.195  -0.262 -0.056 C23 A1A0A 9  
A1A0A C02 C9  C 0 1 Y N N N N N -28.782 8.552  -37.542 -4.699 1.081  -0.620 C02 A1A0A 10 
A1A0A C05 C10 C 0 1 Y N N N N N -31.237 7.872  -38.558 -2.381 1.674  0.693  C05 A1A0A 11 
A1A0A C07 C11 C 0 1 N N N N N N -31.159 9.656  -40.298 -3.107 4.045  1.117  C07 A1A0A 12 
A1A0A C13 C12 C 0 1 Y N N N N N -31.374 3.714  -36.339 -0.926 -2.942 -0.005 C13 A1A0A 13 
A1A0A C14 C13 C 0 1 Y N N N N N -32.659 3.818  -35.823 0.301  -2.648 0.564  C14 A1A0A 14 
A1A0A C16 C14 C 0 1 Y N N N N N -32.699 6.160  -36.393 -0.367 -0.368 0.870  C16 A1A0A 15 
A1A0A C17 C15 C 0 1 N N N N N N -34.710 5.141  -35.275 1.917  -1.053 1.619  C17 A1A0A 16 
A1A0A C24 C16 C 0 1 N N N N N N -37.229 1.918  -36.461 4.804  1.059  -0.724 C24 A1A0A 17 
A1A0A C25 C17 C 0 1 N N N N N N -36.212 1.751  -35.324 3.357  0.964  -1.217 C25 A1A0A 18 
A1A0A C26 C18 C 0 1 N N N N N N -35.849 3.071  -34.653 2.441  0.635  -0.035 C26 A1A0A 19 
A1A0A F12 F1  F 0 1 N N N N N N -29.523 4.713  -37.369 -3.081 -2.235 -0.695 F12 A1A0A 20 
A1A0A F13 F2  F 0 1 N N N N N N -30.706 2.551  -36.335 -1.191 -4.197 -0.428 F13 A1A0A 21 
A1A0A F27 F3  F 0 1 N N N N N N -37.217 0.822  -37.200 5.653  1.305  -1.808 F27 A1A0A 22 
A1A0A F28 F4  F 0 1 N N N N N N -38.430 2.112  -35.950 4.914  2.102  0.202  F28 A1A0A 23 
A1A0A N01 N2  N 0 1 Y N N N N N -29.474 7.522  -37.024 -3.763 0.157  -0.477 N01 A1A0A 24 
A1A0A N21 N3  N 0 1 N N N N N N -35.421 3.953  -35.742 2.857  -0.637 0.569  N21 A1A0A 25 
A1A0A H1  H1  H 0 1 N N N N N N -27.371 8.219  -36.258 -6.568 1.442  -1.392 H1  A1A0A 26 
A1A0A H2  H2  H 0 1 N N N N N N -26.866 8.773  -37.709 -6.012 -0.124 -1.640 H2  A1A0A 27 
A1A0A H3  H3  H 0 1 N N N N N N -28.750 10.101 -39.039 -5.282 3.114  -0.231 H3  A1A0A 28 
A1A0A H4  H4  H 0 1 N N N N N N -36.378 5.191  -37.167 4.494  -1.502 1.561  H4  A1A0A 29 
A1A0A H5  H5  H 0 1 N N N N N N -37.440 4.579  -35.855 4.286  0.245  1.830  H5  A1A0A 30 
A1A0A H6  H6  H 0 1 N N N N N N -37.824 3.324  -37.979 6.210  -0.185 0.335  H6  A1A0A 31 
A1A0A H7  H7  H 0 1 N N N N N N -36.086 2.871  -38.016 5.147  -1.068 -0.788 H7  A1A0A 32 
A1A0A H8  H8  H 0 1 N N N N N N -32.207 7.591  -38.941 -1.453 1.879  1.207  H8  A1A0A 33 
A1A0A H9  H9  H 0 1 N N N N N N -30.847 9.173  -41.236 -3.479 4.087  2.141  H9  A1A0A 34 
A1A0A H10 H10 H 0 1 N N N N N N -32.255 9.624  -40.216 -2.039 4.265  1.110  H10 A1A0A 35 
A1A0A H11 H11 H 0 1 N N N N N N -30.822 10.703 -40.295 -3.634 4.779  0.508  H11 A1A0A 36 
A1A0A H12 H12 H 0 1 N N N N N N -33.147 2.949  -35.406 1.046  -3.424 0.669  H12 A1A0A 37 
A1A0A H13 H13 H 0 1 N N N N N N -33.212 7.110  -36.423 -0.147 0.633  1.210  H13 A1A0A 38 
A1A0A H14 H14 H 0 1 N N N N N N -34.674 5.157  -34.176 1.804  -0.248 2.345  H14 A1A0A 39 
A1A0A H15 H15 H 0 1 N N N N N N -35.208 6.052  -35.638 2.301  -1.942 2.119  H15 A1A0A 40 
A1A0A H16 H16 H 0 1 N N N N N N -36.640 1.078  -34.566 3.058  1.916  -1.655 H16 A1A0A 41 
A1A0A H17 H17 H 0 1 N N N N N N -35.296 1.303  -35.736 3.279  0.176  -1.967 H17 A1A0A 42 
A1A0A H18 H18 H 0 1 N N N N N N -35.031 2.925  -33.932 2.509  1.429  0.709  H18 A1A0A 43 
A1A0A H19 H19 H 0 1 N N N N N N -36.723 3.494  -34.136 1.413  0.552  -0.385 H19 A1A0A 44 
# 
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 
A1A0A C07 C04 SING N N 1  
A1A0A C04 C03 DOUB Y N 2  
A1A0A C04 C05 SING Y N 3  
A1A0A C03 C02 SING Y N 4  
A1A0A C05 C06 DOUB Y N 5  
A1A0A C02 N01 DOUB Y N 6  
A1A0A C02 N02 SING N N 7  
A1A0A C06 N01 SING Y N 8  
A1A0A C06 C11 SING N N 9  
A1A0A F12 C12 SING N N 10 
A1A0A C23 C22 SING N N 11 
A1A0A C23 C24 SING N N 12 
A1A0A F27 C24 SING N N 13 
A1A0A C11 C12 DOUB Y N 14 
A1A0A C11 C16 SING Y N 15 
A1A0A C12 C13 SING Y N 16 
A1A0A C22 N21 SING N N 17 
A1A0A C24 F28 SING N N 18 
A1A0A C24 C25 SING N N 19 
A1A0A C16 C15 DOUB Y N 20 
A1A0A C13 F13 SING N N 21 
A1A0A C13 C14 DOUB Y N 22 
A1A0A C15 C14 SING Y N 23 
A1A0A C15 C17 SING N N 24 
A1A0A N21 C17 SING N N 25 
A1A0A N21 C26 SING N N 26 
A1A0A C25 C26 SING N N 27 
A1A0A N02 H1  SING N N 28 
A1A0A N02 H2  SING N N 29 
A1A0A C03 H3  SING N N 30 
A1A0A C22 H4  SING N N 31 
A1A0A C22 H5  SING N N 32 
A1A0A C23 H6  SING N N 33 
A1A0A C23 H7  SING N N 34 
A1A0A C05 H8  SING N N 35 
A1A0A C07 H9  SING N N 36 
A1A0A C07 H10 SING N N 37 
A1A0A C07 H11 SING N N 38 
A1A0A C14 H12 SING N N 39 
A1A0A C16 H13 SING N N 40 
A1A0A C17 H14 SING N N 41 
A1A0A C17 H15 SING N N 42 
A1A0A C25 H16 SING N N 43 
A1A0A C25 H17 SING N N 44 
A1A0A C26 H18 SING N N 45 
A1A0A C26 H19 SING N N 46 
# 
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 
A1A0A SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)c1cc(cc(F)c1F)CN1CCC(F)(F)CC1"                                                                                   
A1A0A InChI            InChI                1.06  "InChI=1S/C18H19F4N3/c1-11-6-15(24-16(23)7-11)13-8-12(9-14(19)17(13)20)10-25-4-2-18(21,22)3-5-25/h6-9H,2-5,10H2,1H3,(H2,23,24)" 
A1A0A InChIKey         InChI                1.06  UDTZICNKNULRRC-UHFFFAOYSA-N                                                                                                     
A1A0A SMILES_CANONICAL CACTVS               3.385 "Cc1cc(N)nc(c1)c2cc(CN3CCC(F)(F)CC3)cc(F)c2F"                                                                                   
A1A0A SMILES           CACTVS               3.385 "Cc1cc(N)nc(c1)c2cc(CN3CCC(F)(F)CC3)cc(F)c2F"                                                                                   
A1A0A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CN3CCC(CC3)(F)F"                                                                                   
A1A0A SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CN3CCC(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 
A1A0A "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-6-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine"         
A1A0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[5-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-2,3-bis(fluoranyl)phenyl]-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 
A1A0A "Create component" 2024-07-30 RCSB 
A1A0A "Initial release"  2025-04-30 RCSB 
# 
