data_A1AZ9
# 
_chem_comp.id                                    A1AZ9 
_chem_comp.name                                  "(6M)-6-(2,3-difluoro-5-{[(2-fluoroethyl)amino]methyl}phenyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 F3 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                        295.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZ9 
_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        9CVZ 
_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 
A1AZ9 C14 C1  C 0 1 Y N N N N N -32.344 3.430  -36.180 -1.470 2.083  0.502  C14 A1AZ9 1  
A1AZ9 C13 C2  C 0 1 Y N N N N N -30.999 3.431  -36.553 -0.258 2.654  0.154  C13 A1AZ9 2  
A1AZ9 C12 C3  C 0 1 Y N N N N N -30.389 4.602  -36.944 0.869  1.861  0.017  C12 A1AZ9 3  
A1AZ9 C11 C4  C 0 1 Y N N N N N -31.104 5.776  -36.968 0.778  0.485  0.232  C11 A1AZ9 4  
A1AZ9 C15 C5  C 0 1 Y N N N N N -33.070 4.621  -36.206 -1.561 0.720  0.720  C15 A1AZ9 5  
A1AZ9 C16 C6  C 0 1 Y N N N N N -32.442 5.796  -36.602 -0.446 -0.081 0.583  C16 A1AZ9 6  
A1AZ9 C17 C7  C 0 1 N N N N N N -34.531 4.668  -35.806 -2.883 0.108  1.105  C17 A1AZ9 7  
A1AZ9 C19 C8  C 0 1 N N N N N N -35.879 3.213  -34.456 -4.909 -0.889 0.228  C19 A1AZ9 8  
A1AZ9 C20 C9  C 0 1 N N N N N N -35.488 1.811  -34.902 -5.636 -1.285 -1.058 C20 A1AZ9 9  
A1AZ9 C02 C10 C 0 1 Y N N N N N -28.749 8.606  -37.343 4.209  -0.573 -0.497 C02 A1AZ9 10 
A1AZ9 C03 C11 C 0 1 Y N N N N N -29.333 9.322  -38.380 4.203  -1.930 -0.187 C03 A1AZ9 11 
A1AZ9 C04 C12 C 0 1 Y N N N N N -30.503 8.872  -38.956 3.036  -2.514 0.275  C04 A1AZ9 12 
A1AZ9 C05 C13 C 0 1 Y N N N N N -31.067 7.705  -38.465 1.907  -1.722 0.414  C05 A1AZ9 13 
A1AZ9 C06 C14 C 0 1 Y N N N N N -30.454 7.020  -37.425 1.980  -0.371 0.087  C06 A1AZ9 14 
A1AZ9 C07 C15 C 0 1 N N N N N N -31.156 9.626  -40.089 2.994  -3.981 0.619  C07 A1AZ9 15 
A1AZ9 F12 F1  F 0 1 N N N N N N -29.095 4.600  -37.297 2.052  2.417  -0.324 F12 A1AZ9 16 
A1AZ9 F13 F2  F 0 1 N N N N N N -30.267 2.304  -36.539 -0.175 3.987  -0.054 F13 A1AZ9 17 
A1AZ9 F21 F3  F 0 1 N N N N N N -34.891 1.174  -33.846 -6.871 -1.859 -0.738 F21 A1AZ9 18 
A1AZ9 N01 N1  N 0 1 Y N N N N N -29.300 7.459  -36.910 3.115  0.158  -0.354 N01 A1AZ9 19 
A1AZ9 N02 N2  N 0 1 N N N N N N -27.599 9.048  -36.789 5.378  0.022  -0.956 N02 A1AZ9 20 
A1AZ9 N18 N3  N 0 1 N N N N N N -34.715 4.119  -34.461 -3.612 -0.286 -0.109 N18 A1AZ9 21 
A1AZ9 H1  H1  H 0 1 N N N N N N -32.821 2.511  -35.873 -2.347 2.705  0.607  H1  A1AZ9 22 
A1AZ9 H2  H2  H 0 1 N N N N N N -32.995 6.723  -36.625 -0.521 -1.145 0.750  H2  A1AZ9 23 
A1AZ9 H3  H3  H 0 1 N N N N N N -34.876 5.712  -35.821 -2.710 -0.771 1.726  H3  A1AZ9 24 
A1AZ9 H4  H4  H 0 1 N N N N N N -35.121 4.077  -36.522 -3.473 0.836  1.662  H4  A1AZ9 25 
A1AZ9 H5  H5  H 0 1 N N N N N N -36.643 3.607  -35.142 -5.512 -0.168 0.779  H5  A1AZ9 26 
A1AZ9 H6  H6  H 0 1 N N N N N N -36.291 3.164  -33.437 -4.749 -1.774 0.843  H6  A1AZ9 27 
A1AZ9 H7  H7  H 0 1 N N N N N N -36.385 1.256  -35.212 -5.795 -0.399 -1.673 H7  A1AZ9 28 
A1AZ9 H8  H8  H 0 1 N N N N N N -34.785 1.872  -35.746 -5.033 -2.006 -1.610 H8  A1AZ9 29 
A1AZ9 H9  H9  H 0 1 N N N N N N -28.871 10.231 -38.735 5.099  -2.520 -0.307 H9  A1AZ9 30 
A1AZ9 H10 H10 H 0 1 N N N N N N -31.985 7.328  -38.892 0.982  -2.149 0.772  H10 A1AZ9 31 
A1AZ9 H11 H11 H 0 1 N N N N N N -31.864 10.362 -39.680 2.711  -4.553 -0.265 H11 A1AZ9 32 
A1AZ9 H12 H12 H 0 1 N N N N N N -30.385 10.146 -40.676 3.978  -4.302 0.960  H12 A1AZ9 33 
A1AZ9 H13 H13 H 0 1 N N N N N N -31.695 8.919  -40.737 2.263  -4.148 1.410  H13 A1AZ9 34 
A1AZ9 H14 H14 H 0 1 N N N N N N -27.301 8.407  -36.081 5.389  0.968  -1.169 H14 A1AZ9 35 
A1AZ9 H15 H15 H 0 1 N N N N N N -26.894 9.116  -37.495 6.183  -0.508 -1.063 H15 A1AZ9 36 
A1AZ9 H16 H16 H 0 1 N N N N N N -33.896 3.611  -34.193 -3.728 0.499  -0.731 H16 A1AZ9 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 
A1AZ9 C07 C04 SING N N 1  
A1AZ9 C04 C05 DOUB Y N 2  
A1AZ9 C04 C03 SING Y N 3  
A1AZ9 C05 C06 SING Y N 4  
A1AZ9 C03 C02 DOUB Y N 5  
A1AZ9 C06 C11 SING N N 6  
A1AZ9 C06 N01 DOUB Y N 7  
A1AZ9 C02 N01 SING Y N 8  
A1AZ9 C02 N02 SING N N 9  
A1AZ9 F12 C12 SING N N 10 
A1AZ9 C11 C12 DOUB Y N 11 
A1AZ9 C11 C16 SING Y N 12 
A1AZ9 C12 C13 SING Y N 13 
A1AZ9 C16 C15 DOUB Y N 14 
A1AZ9 C13 F13 SING N N 15 
A1AZ9 C13 C14 DOUB Y N 16 
A1AZ9 C15 C14 SING Y N 17 
A1AZ9 C15 C17 SING N N 18 
A1AZ9 C17 N18 SING N N 19 
A1AZ9 C20 C19 SING N N 20 
A1AZ9 C20 F21 SING N N 21 
A1AZ9 N18 C19 SING N N 22 
A1AZ9 C14 H1  SING N N 23 
A1AZ9 C16 H2  SING N N 24 
A1AZ9 C17 H3  SING N N 25 
A1AZ9 C17 H4  SING N N 26 
A1AZ9 C19 H5  SING N N 27 
A1AZ9 C19 H6  SING N N 28 
A1AZ9 C20 H7  SING N N 29 
A1AZ9 C20 H8  SING N N 30 
A1AZ9 C03 H9  SING N N 31 
A1AZ9 C05 H10 SING N N 32 
A1AZ9 C07 H11 SING N N 33 
A1AZ9 C07 H12 SING N N 34 
A1AZ9 C07 H13 SING N N 35 
A1AZ9 N02 H14 SING N N 36 
A1AZ9 N02 H15 SING N N 37 
A1AZ9 N18 H16 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 
A1AZ9 SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)c1cc(CNCCF)cc(F)c1F"                                                                               
A1AZ9 InChI            InChI                1.06  "InChI=1S/C15H16F3N3/c1-9-4-13(21-14(19)5-9)11-6-10(8-20-3-2-16)7-12(17)15(11)18/h4-7,20H,2-3,8H2,1H3,(H2,19,21)" 
A1AZ9 InChIKey         InChI                1.06  GBQCWLDIOWZEAS-UHFFFAOYSA-N                                                                                       
A1AZ9 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(N)nc(c1)c2cc(CNCCF)cc(F)c2F"                                                                               
A1AZ9 SMILES           CACTVS               3.385 "Cc1cc(N)nc(c1)c2cc(CNCCF)cc(F)c2F"                                                                               
A1AZ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CNCCF"                                                                               
A1AZ9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2F)F)CNCCF"                                                                               
# 
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 
A1AZ9 "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-6-(2,3-difluoro-5-{[(2-fluoroethyl)amino]methyl}phenyl)-4-methylpyridin-2-amine"    
A1AZ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[2,3-bis(fluoranyl)-5-[(2-fluoranylethylamino)methyl]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 
A1AZ9 "Create component" 2024-07-30 RCSB 
A1AZ9 "Initial release"  2025-04-30 RCSB 
# 
