data_A1A0B
# 
_chem_comp.id                                    A1A0B 
_chem_comp.name                                  "(6M)-6-{2,3-difluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 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                        263.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0B 
_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        9CVY 
_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 
A1A0B C11 C1  C 0 1 Y N N N N N 263.157 351.837 -60.142 0.091  -0.260 0.153  C11 A1A0B 1  
A1A0B C12 C2  C 0 1 Y N N N N N 263.807 351.955 -58.950 0.396  -1.619 0.079  C12 A1A0B 2  
A1A0B C13 C3  C 0 1 Y N N N N N 265.139 351.624 -58.832 1.716  -2.033 0.156  C13 A1A0B 3  
A1A0B C14 C4  C 0 1 Y N N N N N 265.831 351.182 -59.958 2.727  -1.100 0.307  C14 A1A0B 4  
A1A0B C15 C5  C 0 1 Y N N N N N 265.181 351.064 -61.192 2.427  0.248  0.381  C15 A1A0B 5  
A1A0B C16 C6  C 0 1 Y N N N N N 263.837 351.395 -61.279 1.116  0.672  0.305  C16 A1A0B 6  
A1A0B C17 C7  C 0 1 N N N N N N 265.883 350.577 -62.454 3.534  1.257  0.546  C17 A1A0B 7  
A1A0B C02 C8  C 0 1 Y N N N N N 259.484 352.180 -59.557 -3.546 -0.327 -0.281 C02 A1A0B 8  
A1A0B C03 C9  C 0 1 Y N N N N N 259.195 353.232 -60.406 -3.919 1.002  -0.102 C03 A1A0B 9  
A1A0B C04 C10 C 0 1 Y N N N N N 260.197 353.803 -61.152 -2.946 1.948  0.170  C04 A1A0B 10 
A1A0B C05 C11 C 0 1 Y N N N N N 261.475 353.321 -61.041 -1.625 1.536  0.255  C05 A1A0B 11 
A1A0B C06 C12 C 0 1 Y N N N N N 261.737 352.257 -60.196 -1.319 0.192  0.065  C06 A1A0B 12 
A1A0B C07 C13 C 0 1 N N N N N N 259.901 354.942 -62.078 -3.314 3.396  0.369  C07 A1A0B 13 
A1A0B C19 C14 C 0 1 N N N N N N 268.275 350.155 -61.942 5.089  2.671  -0.655 C19 A1A0B 14 
A1A0B F12 F1  F 0 1 N N N N N N 263.135 352.398 -57.886 -0.591 -2.529 -0.068 F12 A1A0B 15 
A1A0B F13 F2  F 0 1 N N N N N N 265.716 351.746 -57.616 2.016  -3.348 0.085  F13 A1A0B 16 
A1A0B N01 N1  N 0 1 Y N N N N N 260.750 351.711 -59.448 -2.277 -0.690 -0.194 N01 A1A0B 17 
A1A0B N02 N2  N 0 1 N N N N N N 258.456 351.643 -58.853 -4.518 -1.284 -0.548 N02 A1A0B 18 
A1A0B N18 N3  N 0 1 N N N N N N 266.952 349.562 -62.250 4.007  1.686  -0.777 N18 A1A0B 19 
A1A0B H1  H1  H 0 1 N N N N N N 266.878 350.928 -59.878 3.755  -1.426 0.368  H1  A1A0B 20 
A1A0B H2  H2  H 0 1 N N N N N N 263.318 351.311 -62.222 0.885  1.726  0.363  H2  A1A0B 21 
A1A0B H3  H3  H 0 1 N N N N N N 266.336 351.450 -62.946 3.160  2.121  1.096  H3  A1A0B 22 
A1A0B H4  H4  H 0 1 N N N N N N 265.122 350.137 -63.115 4.359  0.805  1.097  H4  A1A0B 23 
A1A0B H5  H5  H 0 1 N N N N N N 258.184 353.604 -60.482 -4.957 1.292  -0.174 H5  A1A0B 24 
A1A0B H6  H6  H 0 1 N N N N N N 262.275 353.770 -61.611 -0.843 2.250  0.465  H6  A1A0B 25 
A1A0B H7  H7  H 0 1 N N N N N N 259.641 354.549 -63.072 -3.286 3.914  -0.590 H7  A1A0B 26 
A1A0B H8  H8  H 0 1 N N N N N N 259.057 355.526 -61.683 -4.319 3.461  0.787  H8  A1A0B 27 
A1A0B H9  H9  H 0 1 N N N N N N 260.788 355.588 -62.160 -2.605 3.861  1.054  H9  A1A0B 28 
A1A0B H10 H10 H 0 1 N N N N N N 269.014 349.352 -61.804 4.726  3.545  -0.114 H10 A1A0B 29 
A1A0B H11 H11 H 0 1 N N N N N N 268.589 350.803 -62.774 5.924  2.229  -0.112 H11 A1A0B 30 
A1A0B H12 H12 H 0 1 N N N N N N 268.204 350.750 -61.020 5.421  2.972  -1.649 H12 A1A0B 31 
A1A0B H13 H13 H 0 1 N N N N N N 258.796 350.893 -58.285 -4.265 -2.212 -0.670 H13 A1A0B 32 
A1A0B H14 H14 H 0 1 N N N N N N 258.049 352.345 -58.269 -5.450 -1.023 -0.613 H14 A1A0B 33 
A1A0B H15 H15 H 0 1 N N N N N N 266.686 348.969 -61.490 4.299  0.894  -1.330 H15 A1A0B 34 
# 
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 
A1A0B C17 N18 SING N N 1  
A1A0B C17 C15 SING N N 2  
A1A0B N18 C19 SING N N 3  
A1A0B C07 C04 SING N N 4  
A1A0B C16 C15 DOUB Y N 5  
A1A0B C16 C11 SING Y N 6  
A1A0B C15 C14 SING Y N 7  
A1A0B C04 C05 DOUB Y N 8  
A1A0B C04 C03 SING Y N 9  
A1A0B C05 C06 SING Y N 10 
A1A0B C03 C02 DOUB Y N 11 
A1A0B C06 C11 SING N N 12 
A1A0B C06 N01 DOUB Y N 13 
A1A0B C11 C12 DOUB Y N 14 
A1A0B C14 C13 DOUB Y N 15 
A1A0B C02 N01 SING Y N 16 
A1A0B C02 N02 SING N N 17 
A1A0B C12 C13 SING Y N 18 
A1A0B C12 F12 SING N N 19 
A1A0B C13 F13 SING N N 20 
A1A0B C14 H1  SING N N 21 
A1A0B C16 H2  SING N N 22 
A1A0B C17 H3  SING N N 23 
A1A0B C17 H4  SING N N 24 
A1A0B C03 H5  SING N N 25 
A1A0B C05 H6  SING N N 26 
A1A0B C07 H7  SING N N 27 
A1A0B C07 H8  SING N N 28 
A1A0B C07 H9  SING N N 29 
A1A0B C19 H10 SING N N 30 
A1A0B C19 H11 SING N N 31 
A1A0B C19 H12 SING N N 32 
A1A0B N02 H13 SING N N 33 
A1A0B N02 H14 SING N N 34 
A1A0B N18 H15 SING N N 35 
# 
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 
A1A0B SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)c1cc(CNC)cc(F)c1F"                                                                         
A1A0B InChI            InChI                1.06  "InChI=1S/C14H15F2N3/c1-8-3-12(19-13(17)4-8)10-5-9(7-18-2)6-11(15)14(10)16/h3-6,18H,7H2,1-2H3,(H2,17,19)" 
A1A0B InChIKey         InChI                1.06  XVCKDVNNJHQEHU-UHFFFAOYSA-N                                                                               
A1A0B SMILES_CANONICAL CACTVS               3.385 "CNCc1cc(F)c(F)c(c1)c2cc(C)cc(N)n2"                                                                       
A1A0B SMILES           CACTVS               3.385 "CNCc1cc(F)c(F)c(c1)c2cc(C)cc(N)n2"                                                                       
A1A0B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CNC"                                                                         
A1A0B SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CNC"                                                                         
# 
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 
A1A0B "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-6-{2,3-difluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine" 
A1A0B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[2,3-bis(fluoranyl)-5-(methylaminomethyl)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 
A1A0B "Create component" 2024-07-30 RCSB 
A1A0B "Initial release"  2025-04-30 RCSB 
# 
