data_A1A0C
# 
_chem_comp.id                                    A1A0C 
_chem_comp.name                                  "(6M)-6-{2,3-difluoro-5-[2-(methylamino)ethyl]phenyl}-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 F2 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                        277.312 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0C 
_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        9CW1 
_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 
A1A0C C11 C1  C 0 1 Y N N N N N -10.996 -0.398 -38.399 0.279  0.414  -0.189 C11 A1A0C 1  
A1A0C C12 C2  C 0 1 Y N N N N N -10.299 0.775  -38.575 0.190  1.789  0.029  C12 A1A0C 2  
A1A0C C17 C3  C 0 1 N N N N N N -8.352  -2.566 -36.793 -3.320 -0.452 -0.967 C17 A1A0C 3  
A1A0C C16 C4  C 0 1 Y N N N N N -10.372 -1.494 -37.830 -0.867 -0.311 -0.513 C16 A1A0C 4  
A1A0C C15 C5  C 0 1 Y N N N N N -9.044  -1.384 -37.430 -2.083 0.333  -0.616 C15 A1A0C 5  
A1A0C C14 C6  C 0 1 Y N N N N N -8.349  -0.195 -37.598 -2.169 1.696  -0.400 C14 A1A0C 6  
A1A0C C13 C7  C 0 1 Y N N N N N -8.992  0.891  -38.180 -1.036 2.424  -0.077 C13 A1A0C 7  
A1A0C C18 C8  C 0 1 N N N N N N -7.102  -2.920 -37.580 -3.985 -0.956 0.316  C18 A1A0C 8  
A1A0C C20 C9  C 0 1 N N N N N N -5.882  -4.912 -38.143 -5.857 -2.223 1.185  C20 A1A0C 9  
A1A0C C02 C10 C 0 1 Y N N N N N -14.562 0.396  -38.925 3.878  -0.134 0.216  C02 A1A0C 10 
A1A0C C03 C11 C 0 1 Y N N N N N -14.909 -0.480 -39.953 4.010  -1.516 0.113  C03 A1A0C 11 
A1A0C C04 C12 C 0 1 Y N N N N N -13.962 -1.353 -40.458 2.882  -2.291 -0.096 C04 A1A0C 12 
A1A0C C05 C13 C 0 1 Y N N N N N -12.691 -1.328 -39.935 1.652  -1.658 -0.196 C05 A1A0C 13 
A1A0C C06 C14 C 0 1 Y N N N N N -12.390 -0.436 -38.901 1.589  -0.273 -0.083 C06 A1A0C 14 
A1A0C C07 C15 C 0 1 N N N N N N -14.297 -2.311 -41.574 2.988  -3.789 -0.213 C07 A1A0C 15 
A1A0C F12 F1  F 0 1 N N N N N N -10.880 1.845  -39.130 1.296  2.498  0.344  F12 A1A0C 16 
A1A0C F13 F2  F 0 1 N N N N N N -8.372  2.069  -38.371 -1.127 3.756  0.134  F13 A1A0C 17 
A1A0C N01 N1  N 0 1 Y N N N N N -13.312 0.419  -38.436 2.691  0.441  0.117  N01 A1A0C 18 
A1A0C N02 N2  N 0 1 N N N N N N -15.473 1.259  -38.424 5.006  0.649  0.432  N02 A1A0C 19 
A1A0C N19 N3  N 0 1 N N N N N N -6.495  -4.144 -37.042 -5.191 -1.722 -0.025 N19 A1A0C 20 
A1A0C H1  H1  H 0 1 N N N N N N -9.035  -3.428 -36.786 -4.016 0.189  -1.508 H1  A1A0C 21 
A1A0C H2  H2  H 0 1 N N N N N N -8.073  -2.312 -35.760 -3.047 -1.302 -1.592 H2  A1A0C 22 
A1A0C H3  H3  H 0 1 N N N N N N -10.908 -2.422 -37.698 -0.802 -1.375 -0.684 H3  A1A0C 23 
A1A0C H4  H4  H 0 1 N N N N N N -7.320  -0.114 -37.280 -3.123 2.195  -0.482 H4  A1A0C 24 
A1A0C H5  H5  H 0 1 N N N N N N -6.380  -2.093 -37.507 -3.289 -1.598 0.858  H5  A1A0C 25 
A1A0C H6  H6  H 0 1 N N N N N N -7.370  -3.080 -38.635 -4.258 -0.107 0.942  H6  A1A0C 26 
A1A0C H7  H7  H 0 1 N N N N N N -5.427  -5.829 -37.742 -5.174 -2.873 1.732  H7  A1A0C 27 
A1A0C H8  H8  H 0 1 N N N N N N -6.655  -5.178 -38.879 -6.143 -1.382 1.817  H8  A1A0C 28 
A1A0C H9  H9  H 0 1 N N N N N N -5.107  -4.301 -38.629 -6.747 -2.785 0.903  H9  A1A0C 29 
A1A0C H10 H10 H 0 1 N N N N N N -15.912 -0.477 -40.353 4.982  -1.979 0.195  H10 A1A0C 30 
A1A0C H11 H11 H 0 1 N N N N N N -11.931 -1.992 -40.320 0.753  -2.234 -0.359 H11 A1A0C 31 
A1A0C H12 H12 H 0 1 N N N N N N -14.100 -1.829 -42.543 2.886  -4.239 0.775  H12 A1A0C 32 
A1A0C H13 H13 H 0 1 N N N N N N -13.676 -3.214 -41.480 2.197  -4.160 -0.864 H13 A1A0C 33 
A1A0C H14 H14 H 0 1 N N N N N N -15.360 -2.589 -41.512 3.959  -4.053 -0.633 H14 A1A0C 34 
A1A0C H15 H15 H 0 1 N N N N N N -15.046 1.822  -37.716 4.920  1.612  0.509  H15 A1A0C 35 
A1A0C H16 H16 H 0 1 N N N N N N -15.813 1.848  -39.157 5.879  0.233  0.506  H16 A1A0C 36 
A1A0C H17 H17 H 0 1 N N N N N N -7.199  -4.699 -36.600 -4.974 -2.477 -0.658 H17 A1A0C 37 
# 
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 
A1A0C C07 C04 SING N N 1  
A1A0C C04 C03 DOUB Y N 2  
A1A0C C04 C05 SING Y N 3  
A1A0C C03 C02 SING Y N 4  
A1A0C C05 C06 DOUB Y N 5  
A1A0C F12 C12 SING N N 6  
A1A0C C02 N01 DOUB Y N 7  
A1A0C C02 N02 SING N N 8  
A1A0C C06 N01 SING Y N 9  
A1A0C C06 C11 SING N N 10 
A1A0C C12 C11 DOUB Y N 11 
A1A0C C12 C13 SING Y N 12 
A1A0C C11 C16 SING Y N 13 
A1A0C F13 C13 SING N N 14 
A1A0C C13 C14 DOUB Y N 15 
A1A0C C20 N19 SING N N 16 
A1A0C C16 C15 DOUB Y N 17 
A1A0C C14 C15 SING Y N 18 
A1A0C C18 N19 SING N N 19 
A1A0C C18 C17 SING N N 20 
A1A0C C15 C17 SING N N 21 
A1A0C C17 H1  SING N N 22 
A1A0C C17 H2  SING N N 23 
A1A0C C16 H3  SING N N 24 
A1A0C C14 H4  SING N N 25 
A1A0C C18 H5  SING N N 26 
A1A0C C18 H6  SING N N 27 
A1A0C C20 H7  SING N N 28 
A1A0C C20 H8  SING N N 29 
A1A0C C20 H9  SING N N 30 
A1A0C C03 H10 SING N N 31 
A1A0C C05 H11 SING N N 32 
A1A0C C07 H12 SING N N 33 
A1A0C C07 H13 SING N N 34 
A1A0C C07 H14 SING N N 35 
A1A0C N02 H15 SING N N 36 
A1A0C N02 H16 SING N N 37 
A1A0C N19 H17 SING N N 38 
# 
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 
A1A0C SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)c1cc(CCNC)cc(F)c1F"                                                                             
A1A0C InChI            InChI                1.06  "InChI=1S/C15H17F2N3/c1-9-5-13(20-14(18)6-9)11-7-10(3-4-19-2)8-12(16)15(11)17/h5-8,19H,3-4H2,1-2H3,(H2,18,20)" 
A1A0C InChIKey         InChI                1.06  NVUAHSFKXLOVDJ-UHFFFAOYSA-N                                                                                    
A1A0C SMILES_CANONICAL CACTVS               3.385 "CNCCc1cc(F)c(F)c(c1)c2cc(C)cc(N)n2"                                                                           
A1A0C SMILES           CACTVS               3.385 "CNCCc1cc(F)c(F)c(c1)c2cc(C)cc(N)n2"                                                                           
A1A0C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CCNC"                                                                             
A1A0C SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CCNC"                                                                             
# 
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 
A1A0C "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-6-{2,3-difluoro-5-[2-(methylamino)ethyl]phenyl}-4-methylpyridin-2-amine"   
A1A0C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[2,3-bis(fluoranyl)-5-[2-(methylamino)ethyl]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 
A1A0C "Create component" 2024-07-30 RCSB 
A1A0C "Initial release"  2025-04-30 RCSB 
# 
