data_A1A0K
# 
_chem_comp.id                                    A1A0K 
_chem_comp.name                                  "(6M)-6-{5-[(dimethylamino)methyl]-2,3-difluorophenyl}-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                     A1A0K 
_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        9CVO 
_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 
A1A0K C11 C1  C 0 1 Y N N N N N -22.220 -1.511 23.637 0.091  0.386  0.209  C11 A1A0K 1  
A1A0K C12 C2  C 0 1 Y N N N N N -21.232 -0.550 23.547 -0.124 1.757  0.070  C12 A1A0K 2  
A1A0K C13 C3  C 0 1 Y N N N N N -19.957 -0.823 24.001 -1.410 2.264  0.157  C13 A1A0K 3  
A1A0K C14 C4  C 0 1 Y N N N N N -19.666 -2.073 24.560 -2.477 1.413  0.383  C14 A1A0K 4  
A1A0K C15 C5  C 0 1 Y N N N N N -20.651 -3.062 24.656 -2.266 0.052  0.522  C15 A1A0K 5  
A1A0K C16 C6  C 0 1 Y N N N N N -21.936 -2.759 24.191 -0.990 -0.464 0.436  C16 A1A0K 6  
A1A0K C17 C7  C 0 1 N N N N N N -20.414 -4.445 25.266 -3.434 -0.868 0.767  C17 A1A0K 7  
A1A0K C02 C8  C 0 1 Y N N N N N -25.481 0.205  23.279 3.712  0.181  -0.310 C02 A1A0K 8  
A1A0K C03 C9  C 0 1 Y N N N N N -26.054 -0.467 22.198 3.999  -1.160 -0.076 C03 A1A0K 9  
A1A0K C04 C10 C 0 1 Y N N N N N -25.357 -1.497 21.580 2.971  -2.023 0.264  C04 A1A0K 10 
A1A0K C05 C11 C 0 1 Y N N N N N -24.104 -1.848 22.048 1.684  -1.518 0.359  C05 A1A0K 11 
A1A0K C06 C12 C 0 1 Y N N N N N -23.571 -1.164 23.131 1.464  -0.166 0.111  C06 A1A0K 12 
A1A0K C07 C13 C 0 1 N N N N N N -25.931 -2.236 20.405 3.245  -3.482 0.525  C07 A1A0K 13 
A1A0K C19 C14 C 0 1 N N N N N N -18.747 -5.313 23.640 -2.999 -2.180 -1.220 C19 A1A0K 14 
A1A0K C20 C15 C 0 1 N N N N N N -18.019 -4.630 25.866 -5.247 -2.035 -0.334 C20 A1A0K 15 
A1A0K F12 F1  F 0 1 N N N N N N -21.502 0.653  23.011 0.919  2.588  -0.149 F12 A1A0K 16 
A1A0K F13 F2  F 0 1 N N N N N N -19.019 0.139  23.895 -1.622 3.592  0.023  F13 A1A0K 17 
A1A0K N01 N1  N 0 1 Y N N N N N -24.253 -0.148 23.714 2.473  0.635  -0.212 N01 A1A0K 18 
A1A0K N02 N2  N 0 1 N N N N N N -26.146 1.207  23.901 4.740  1.055  -0.646 N02 A1A0K 19 
A1A0K N18 N3  N 0 1 N N N N N N -19.132 -5.178 25.062 -3.971 -1.331 -0.519 N18 A1A0K 20 
A1A0K H1  H1  H 0 1 N N N N N N -18.669 -2.276 24.922 -3.479 1.811  0.451  H1  A1A0K 21 
A1A0K H2  H2  H 0 1 N N N N N N -22.717 -3.501 24.262 -0.828 -1.527 0.544  H2  A1A0K 22 
A1A0K H3  H3  H 0 1 N N N N N N -20.536 -4.329 26.353 -3.104 -1.726 1.353  H3  A1A0K 23 
A1A0K H4  H4  H 0 1 N N N N N N -21.209 -5.097 24.875 -4.210 -0.332 1.314  H4  A1A0K 24 
A1A0K H5  H5  H 0 1 N N N N N N -27.035 -0.187 21.844 5.012  -1.524 -0.158 H5  A1A0K 25 
A1A0K H6  H6  H 0 1 N N N N N N -23.547 -2.644 21.576 0.860  -2.165 0.622  H6  A1A0K 26 
A1A0K H7  H7  H 0 1 N N N N N N -26.507 -3.102 20.762 3.157  -4.041 -0.407 H7  A1A0K 27 
A1A0K H8  H8  H 0 1 N N N N N N -26.592 -1.565 19.837 4.254  -3.596 0.923  H8  A1A0K 28 
A1A0K H9  H9  H 0 1 N N N N N N -25.114 -2.582 19.755 2.524  -3.864 1.248  H9  A1A0K 29 
A1A0K H10 H10 H 0 1 N N N N N N -17.796 -5.862 23.567 -2.765 -3.049 -0.606 H10 A1A0K 30 
A1A0K H11 H11 H 0 1 N N N N N N -19.530 -5.864 23.099 -3.422 -2.509 -2.170 H11 A1A0K 31 
A1A0K H12 H12 H 0 1 N N N N N N -18.628 -4.314 23.196 -2.088 -1.612 -1.407 H12 A1A0K 32 
A1A0K H13 H13 H 0 1 N N N N N N -18.334 -4.541 26.916 -5.095 -2.899 0.313  H13 A1A0K 33 
A1A0K H14 H14 H 0 1 N N N N N N -17.152 -5.304 25.799 -5.971 -1.361 0.125  H14 A1A0K 34 
A1A0K H15 H15 H 0 1 N N N N N N -17.743 -3.637 25.481 -5.623 -2.367 -1.301 H15 A1A0K 35 
A1A0K H16 H16 H 0 1 N N N N N N -25.587 1.565  24.648 4.546  1.992  -0.807 H16 A1A0K 36 
A1A0K H17 H17 H 0 1 N N N N N N -26.335 1.938  23.246 5.650  0.728  -0.720 H17 A1A0K 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 
A1A0K C07 C04 SING N N 1  
A1A0K C04 C05 DOUB Y N 2  
A1A0K C04 C03 SING Y N 3  
A1A0K C05 C06 SING Y N 4  
A1A0K C03 C02 DOUB Y N 5  
A1A0K F12 C12 SING N N 6  
A1A0K C06 C11 SING N N 7  
A1A0K C06 N01 DOUB Y N 8  
A1A0K C02 N01 SING Y N 9  
A1A0K C02 N02 SING N N 10 
A1A0K C12 C11 DOUB Y N 11 
A1A0K C12 C13 SING Y N 12 
A1A0K C11 C16 SING Y N 13 
A1A0K C19 N18 SING N N 14 
A1A0K F13 C13 SING N N 15 
A1A0K C13 C14 DOUB Y N 16 
A1A0K C16 C15 DOUB Y N 17 
A1A0K C14 C15 SING Y N 18 
A1A0K C15 C17 SING N N 19 
A1A0K N18 C17 SING N N 20 
A1A0K N18 C20 SING N N 21 
A1A0K C14 H1  SING N N 22 
A1A0K C16 H2  SING N N 23 
A1A0K C17 H3  SING N N 24 
A1A0K C17 H4  SING N N 25 
A1A0K C03 H5  SING N N 26 
A1A0K C05 H6  SING N N 27 
A1A0K C07 H7  SING N N 28 
A1A0K C07 H8  SING N N 29 
A1A0K C07 H9  SING N N 30 
A1A0K C19 H10 SING N N 31 
A1A0K C19 H11 SING N N 32 
A1A0K C19 H12 SING N N 33 
A1A0K C20 H13 SING N N 34 
A1A0K C20 H14 SING N N 35 
A1A0K C20 H15 SING N N 36 
A1A0K N02 H16 SING N N 37 
A1A0K N02 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 
A1A0K SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)c1cc(CN(C)C)cc(F)c1F"                                                                      
A1A0K InChI            InChI                1.06  "InChI=1S/C15H17F2N3/c1-9-4-13(19-14(18)5-9)11-6-10(8-20(2)3)7-12(16)15(11)17/h4-7H,8H2,1-3H3,(H2,18,19)" 
A1A0K InChIKey         InChI                1.06  ZPIMILKLEUONLM-UHFFFAOYSA-N                                                                               
A1A0K SMILES_CANONICAL CACTVS               3.385 "CN(C)Cc1cc(F)c(F)c(c1)c2cc(C)cc(N)n2"                                                                    
A1A0K SMILES           CACTVS               3.385 "CN(C)Cc1cc(F)c(F)c(c1)c2cc(C)cc(N)n2"                                                                    
A1A0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CN(C)C"                                                                      
A1A0K SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CN(C)C"                                                                      
# 
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 
A1A0K "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-6-{5-[(dimethylamino)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine"   
A1A0K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[5-[(dimethylamino)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 
A1A0K "Create component" 2024-07-30 RCSB 
A1A0K "Initial release"  2025-04-30 RCSB 
# 
