data_A1A0D
# 
_chem_comp.id                                    A1A0D 
_chem_comp.name                                  "(6M)-6-{5-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 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                        325.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0D 
_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        9CW0 
_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 
A1A0D C11 C1  C 0 1 Y N N N N N -30.693 5.889  -36.591 1.219  0.456  -0.267 C11 A1A0D 1  
A1A0D C12 C2  C 0 1 Y N N N N N -29.961 4.711  -36.653 1.187  1.824  0.005  C12 A1A0D 2  
A1A0D C13 C3  C 0 1 Y N N N N N -30.504 3.528  -36.242 0.008  2.531  -0.160 C13 A1A0D 3  
A1A0D C15 C4  C 0 1 Y N N N N N -32.560 4.685  -35.705 -1.107 0.525  -0.863 C15 A1A0D 4  
A1A0D C16 C5  C 0 1 Y N N N N N -32.006 5.892  -36.121 0.062  -0.190 -0.702 C16 A1A0D 5  
A1A0D C17 C6  C 0 1 N N N N N N -33.978 4.623  -35.176 -2.356 -0.173 -1.334 C17 A1A0D 6  
A1A0D C19 C7  C 0 1 N N N N N N -36.251 3.943  -35.798 -4.208 -1.562 -0.596 C19 A1A0D 7  
A1A0D C20 C8  C 0 1 N N N N N N -36.351 2.441  -35.622 -5.066 -0.832 0.454  C20 A1A0D 8  
A1A0D C21 C9  C 0 1 N N N N N N -34.843 2.360  -35.685 -4.081 0.340  0.299  C21 A1A0D 9  
A1A0D C02 C10 C 0 1 Y N N N N N -28.109 8.494  -37.131 4.744  -0.312 0.370  C02 A1A0D 10 
A1A0D C03 C11 C 0 1 Y N N N N N -28.650 9.216  -38.193 4.808  -1.694 0.216  C03 A1A0D 11 
A1A0D C04 C12 C 0 1 Y N N N N N -29.874 8.835  -38.724 3.658  -2.394 -0.107 C04 A1A0D 12 
A1A0D C05 C13 C 0 1 Y N N N N N -30.536 7.754  -38.179 2.475  -1.689 -0.266 C05 A1A0D 13 
A1A0D C06 C14 C 0 1 Y N N N N N -29.982 7.082  -37.102 2.479  -0.308 -0.098 C06 A1A0D 14 
A1A0D C07 C15 C 0 1 N N N N N N -30.500 9.583  -39.879 3.692  -3.891 -0.282 C07 A1A0D 15 
A1A0D C14 C16 C 0 1 Y N N N N N -31.804 3.518  -35.768 -1.135 1.882  -0.593 C14 A1A0D 16 
A1A0D F12 F1  F 0 1 N N N N N N -28.696 4.689  -37.104 2.304  2.456  0.428  F12 A1A0D 17 
A1A0D F13 F2  F 0 1 N N N N N N -29.745 2.416  -36.322 -0.026 3.856  0.102  F13 A1A0D 18 
A1A0D F22 F3  F 0 1 N N N N N N -36.831 2.042  -34.459 -6.362 -0.539 0.018  F22 A1A0D 19 
A1A0D F23 F4  F 0 1 N N N N N N -36.910 1.873  -36.682 -5.038 -1.431 1.718  F23 A1A0D 20 
A1A0D N01 N1  N 0 1 Y N N N N N -28.780 7.442  -36.627 3.599  0.333  0.212  N01 A1A0D 21 
A1A0D N02 N2  N 0 1 N N N N N N -26.913 8.842  -36.602 5.892  0.397  0.701  N02 A1A0D 22 
A1A0D N18 N3  N 0 1 N N N N N N -34.810 3.788  -36.055 -3.107 -0.669 -0.173 N18 A1A0D 23 
A1A0D H1  H1  H 0 1 N N N N N N -32.578 6.807  -36.081 0.081  -1.249 -0.914 H1  A1A0D 24 
A1A0D H2  H2  H 0 1 N N N N N N -34.396 5.640  -35.137 -2.975 0.527  -1.895 H2  A1A0D 25 
A1A0D H3  H3  H 0 1 N N N N N N -33.970 4.191  -34.164 -2.084 -1.012 -1.975 H3  A1A0D 26 
A1A0D H4  H4  H 0 1 N N N N N N -36.491 4.522  -34.894 -4.034 -2.613 -0.367 H4  A1A0D 27 
A1A0D H5  H5  H 0 1 N N N N N N -36.823 4.339  -36.650 -4.538 -1.400 -1.622 H5  A1A0D 28 
A1A0D H6  H6  H 0 1 N N N N N N -34.457 1.682  -36.460 -4.372 1.061  -0.465 H6  A1A0D 29 
A1A0D H7  H7  H 0 1 N N N N N N -34.361 2.130  -34.724 -3.805 0.811  1.243  H7  A1A0D 30 
A1A0D H8  H8  H 0 1 N N N N N N -28.121 10.065 -38.599 5.745  -2.214 0.347  H8  A1A0D 31 
A1A0D H9  H9  H 0 1 N N N N N N -31.482 7.433  -38.590 1.561  -2.207 -0.518 H9  A1A0D 32 
A1A0D H10 H10 H 0 1 N N N N N N -30.170 9.136  -40.828 3.494  -4.373 0.675  H10 A1A0D 33 
A1A0D H11 H11 H 0 1 N N N N N N -31.596 9.520  -39.806 2.932  -4.189 -1.004 H11 A1A0D 34 
A1A0D H12 H12 H 0 1 N N N N N N -30.190 10.638 -39.843 4.675  -4.192 -0.643 H12 A1A0D 35 
A1A0D H13 H13 H 0 1 N N N N N N -32.241 2.586  -35.440 -2.053 2.437  -0.721 H13 A1A0D 36 
A1A0D H14 H14 H 0 1 N N N N N N -26.684 8.218  -35.855 5.853  1.360  0.813  H14 A1A0D 37 
A1A0D H15 H15 H 0 1 N N N N N N -26.208 8.789  -37.309 6.734  -0.071 0.818  H15 A1A0D 38 
# 
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 
A1A0D C07 C04 SING N N 1  
A1A0D C04 C03 DOUB Y N 2  
A1A0D C04 C05 SING Y N 3  
A1A0D C03 C02 SING Y N 4  
A1A0D C05 C06 DOUB Y N 5  
A1A0D C02 N01 DOUB Y N 6  
A1A0D C02 N02 SING N N 7  
A1A0D F12 C12 SING N N 8  
A1A0D C06 N01 SING Y N 9  
A1A0D C06 C11 SING N N 10 
A1A0D F23 C20 SING N N 11 
A1A0D C12 C11 DOUB Y N 12 
A1A0D C12 C13 SING Y N 13 
A1A0D C11 C16 SING Y N 14 
A1A0D F13 C13 SING N N 15 
A1A0D C13 C14 DOUB Y N 16 
A1A0D C16 C15 DOUB Y N 17 
A1A0D N18 C19 SING N N 18 
A1A0D N18 C21 SING N N 19 
A1A0D N18 C17 SING N N 20 
A1A0D C19 C20 SING N N 21 
A1A0D C14 C15 SING Y N 22 
A1A0D C15 C17 SING N N 23 
A1A0D C21 C20 SING N N 24 
A1A0D C20 F22 SING N N 25 
A1A0D C16 H1  SING N N 26 
A1A0D C17 H2  SING N N 27 
A1A0D C17 H3  SING N N 28 
A1A0D C19 H4  SING N N 29 
A1A0D C19 H5  SING N N 30 
A1A0D C21 H6  SING N N 31 
A1A0D C21 H7  SING N N 32 
A1A0D C03 H8  SING N N 33 
A1A0D C05 H9  SING N N 34 
A1A0D C07 H10 SING N N 35 
A1A0D C07 H11 SING N N 36 
A1A0D C07 H12 SING N N 37 
A1A0D C14 H13 SING N N 38 
A1A0D N02 H14 SING N N 39 
A1A0D N02 H15 SING N N 40 
# 
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 
A1A0D SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)c1cc(cc(F)c1F)CN1CC(F)(F)C1"                                                                           
A1A0D InChI            InChI                1.06  "InChI=1S/C16H15F4N3/c1-9-2-13(22-14(21)3-9)11-4-10(5-12(17)15(11)18)6-23-7-16(19,20)8-23/h2-5H,6-8H2,1H3,(H2,21,22)" 
A1A0D InChIKey         InChI                1.06  ZBCONLWMLUYADU-UHFFFAOYSA-N                                                                                           
A1A0D SMILES_CANONICAL CACTVS               3.385 "Cc1cc(N)nc(c1)c2cc(CN3CC(F)(F)C3)cc(F)c2F"                                                                           
A1A0D SMILES           CACTVS               3.385 "Cc1cc(N)nc(c1)c2cc(CN3CC(F)(F)C3)cc(F)c2F"                                                                           
A1A0D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CN3CC(C3)(F)F"                                                                           
A1A0D SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CN3CC(C3)(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 
A1A0D "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-6-{5-[(3,3-difluoroazetidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine"         
A1A0D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[5-[[3,3-bis(fluoranyl)azetidin-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 
A1A0D "Create component" 2024-07-30 RCSB 
A1A0D "Initial release"  2025-04-30 RCSB 
# 
