data_A1CN3
# 
_chem_comp.id                                    A1CN3 
_chem_comp.name                                  "6-({2,3-difluoro-5-[2-(methylamino)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 F2 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-21 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        307.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CN3 
_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        9Q4H 
_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 
A1CN3 C11 C1  C 0 1 Y N N N N N -33.774 5.437  -35.942 0.698  0.906  -0.181 C11 A1CN3 1  
A1CN3 C12 C2  C 0 1 Y N N N N N -35.150 5.519  -36.000 1.248  2.165  0.018  C12 A1CN3 2  
A1CN3 C13 C3  C 0 1 Y N N N N N -35.926 4.512  -35.446 2.617  2.346  -0.090 C13 A1CN3 3  
A1CN3 C14 C4  C 0 1 Y N N N N N -35.328 3.413  -34.829 3.435  1.271  -0.395 C14 A1CN3 4  
A1CN3 C15 C5  C 0 1 Y N N N N N -33.940 3.320  -34.770 2.887  0.017  -0.593 C15 A1CN3 5  
A1CN3 C16 C6  C 0 1 Y N N N N N -33.171 4.339  -35.331 1.522  -0.167 -0.487 C16 A1CN3 6  
A1CN3 C17 C7  C 0 1 N N N N N N -33.247 2.130  -34.121 3.780  -1.150 -0.926 C17 A1CN3 7  
A1CN3 C18 C8  C 0 1 N N N N N N -33.825 1.748  -32.760 4.231  -1.832 0.367  C18 A1CN3 8  
A1CN3 C02 C9  C 0 1 Y N N N N N -28.944 8.676  -37.498 -4.620 -1.790 -0.141 C02 A1CN3 9  
A1CN3 C03 C10 C 0 1 Y N N N N N -29.475 9.301  -38.622 -5.347 -0.645 0.169  C03 A1CN3 10 
A1CN3 C04 C11 C 0 1 Y N N N N N -30.745 8.946  -39.064 -4.677 0.553  0.336  C04 A1CN3 11 
A1CN3 C05 C12 C 0 1 Y N N N N N -31.461 7.973  -38.378 -3.296 0.566  0.188  C05 A1CN3 12 
A1CN3 C06 C13 C 0 1 Y N N N N N -30.886 7.378  -37.266 -2.638 -0.608 -0.120 C06 A1CN3 13 
A1CN3 C07 C14 C 0 1 N N N N N N -31.338 9.611  -40.286 -5.428 1.816  0.672  C07 A1CN3 14 
A1CN3 C08 C15 C 0 1 N N N N N N -31.597 6.305  -36.480 -1.140 -0.600 -0.282 C08 A1CN3 15 
A1CN3 C20 C16 C 0 1 N N N N N N -31.625 1.032  -31.967 5.555  -3.651 1.263  C20 A1CN3 16 
A1CN3 F12 F1  F 0 1 N N N N N N -35.714 6.586  -36.604 0.449  3.213  0.315  F12 A1CN3 17 
A1CN3 F13 F2  F 0 1 N N N N N N -37.266 4.603  -35.507 3.155  3.570  0.103  F13 A1CN3 18 
A1CN3 N01 N1  N 0 1 Y N N N N N -29.657 7.739  -36.870 -3.303 -1.738 -0.269 N01 A1CN3 19 
A1CN3 N02 N2  N 0 1 N N N N N N -27.713 8.976  -37.018 -5.281 -3.001 -0.312 N02 A1CN3 20 
A1CN3 N19 N3  N 0 1 N N N N N N -32.790 1.903  -31.711 5.102  -2.970 0.043  N19 A1CN3 21 
A1CN3 O09 O1  O 0 1 N N N N N N -33.015 6.442  -36.496 -0.645 0.724  -0.071 O09 A1CN3 22 
A1CN3 H1  H1  H 0 1 N N N N N N -35.941 2.635  -34.398 4.502  1.412  -0.479 H1  A1CN3 23 
A1CN3 H2  H2  H 0 1 N N N N N N -32.094 4.277  -35.292 1.096  -1.148 -0.642 H2  A1CN3 24 
A1CN3 H3  H3  H 0 1 N N N N N N -33.341 1.265  -34.793 3.231  -1.864 -1.541 H3  A1CN3 25 
A1CN3 H4  H4  H 0 1 N N N N N N -32.183 2.378  -33.989 4.653  -0.795 -1.473 H4  A1CN3 26 
A1CN3 H5  H5  H 0 1 N N N N N N -34.679 2.402  -32.530 4.780  -1.118 0.982  H5  A1CN3 27 
A1CN3 H6  H6  H 0 1 N N N N N N -34.162 0.701  -32.788 3.358  -2.187 0.914  H6  A1CN3 28 
A1CN3 H7  H7  H 0 1 N N N N N N -28.906 10.055 -39.146 -6.421 -0.691 0.276  H7  A1CN3 29 
A1CN3 H8  H8  H 0 1 N N N N N N -32.449 7.685  -38.706 -2.743 1.485  0.312  H8  A1CN3 30 
A1CN3 H9  H9  H 0 1 N N N N N N -31.065 9.038  -41.185 -5.499 1.919  1.754  H9  A1CN3 31 
A1CN3 H10 H10 H 0 1 N N N N N N -32.433 9.643  -40.191 -4.898 2.674  0.259  H10 A1CN3 32 
A1CN3 H11 H11 H 0 1 N N N N N N -30.947 10.636 -40.372 -6.429 1.767  0.244  H11 A1CN3 33 
A1CN3 H12 H12 H 0 1 N N N N N N -31.336 5.326  -36.909 -0.692 -1.276 0.446  H12 A1CN3 34 
A1CN3 H13 H13 H 0 1 N N N N N N -31.253 6.351  -35.436 -0.882 -0.927 -1.289 H13 A1CN3 35 
A1CN3 H14 H14 H 0 1 N N N N N N -30.879 1.173  -31.171 6.113  -2.950 1.884  H14 A1CN3 36 
A1CN3 H15 H15 H 0 1 N N N N N N -31.950 -0.019 -31.983 4.691  -4.018 1.816  H15 A1CN3 37 
A1CN3 H16 H16 H 0 1 N N N N N N -31.179 1.293  -32.938 6.198  -4.489 0.994  H16 A1CN3 38 
A1CN3 H17 H17 H 0 1 N N N N N N -27.521 8.411  -36.216 -4.777 -3.802 -0.524 H17 A1CN3 39 
A1CN3 H18 H18 H 0 1 N N N N N N -27.028 8.798  -37.724 -6.245 -3.044 -0.219 H18 A1CN3 40 
A1CN3 H19 H19 H 0 1 N N N N N N -32.486 2.855  -31.693 4.637  -3.614 -0.580 H19 A1CN3 41 
# 
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 
A1CN3 C07 C04 SING N N 1  
A1CN3 C04 C03 DOUB Y N 2  
A1CN3 C04 C05 SING Y N 3  
A1CN3 C03 C02 SING Y N 4  
A1CN3 C05 C06 DOUB Y N 5  
A1CN3 C02 N02 SING N N 6  
A1CN3 C02 N01 DOUB Y N 7  
A1CN3 C06 N01 SING Y N 8  
A1CN3 C06 C08 SING N N 9  
A1CN3 F12 C12 SING N N 10 
A1CN3 O09 C08 SING N N 11 
A1CN3 O09 C11 SING N N 12 
A1CN3 C12 C11 DOUB Y N 13 
A1CN3 C12 C13 SING Y N 14 
A1CN3 C11 C16 SING Y N 15 
A1CN3 F13 C13 SING N N 16 
A1CN3 C13 C14 DOUB Y N 17 
A1CN3 C16 C15 DOUB Y N 18 
A1CN3 C14 C15 SING Y N 19 
A1CN3 C15 C17 SING N N 20 
A1CN3 C17 C18 SING N N 21 
A1CN3 C18 N19 SING N N 22 
A1CN3 C20 N19 SING N N 23 
A1CN3 C14 H1  SING N N 24 
A1CN3 C16 H2  SING N N 25 
A1CN3 C17 H3  SING N N 26 
A1CN3 C17 H4  SING N N 27 
A1CN3 C18 H5  SING N N 28 
A1CN3 C18 H6  SING N N 29 
A1CN3 C03 H7  SING N N 30 
A1CN3 C05 H8  SING N N 31 
A1CN3 C07 H9  SING N N 32 
A1CN3 C07 H10 SING N N 33 
A1CN3 C07 H11 SING N N 34 
A1CN3 C08 H12 SING N N 35 
A1CN3 C08 H13 SING N N 36 
A1CN3 C20 H14 SING N N 37 
A1CN3 C20 H15 SING N N 38 
A1CN3 C20 H16 SING N N 39 
A1CN3 N02 H17 SING N N 40 
A1CN3 N02 H18 SING N N 41 
A1CN3 N19 H19 SING N N 42 
# 
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 
A1CN3 SMILES           ACDLabs              14.52   "Cc1cc(COc2cc(CCNC)cc(F)c2F)nc(N)c1"                                                                                     
A1CN3 InChI            InChI                1.06    "InChI=1S/C16H19F2N3O/c1-10-5-12(21-15(19)6-10)9-22-14-8-11(3-4-20-2)7-13(17)16(14)18/h5-8,20H,3-4,9H2,1-2H3,(H2,19,21)" 
A1CN3 InChIKey         InChI                1.06    ZZDNZFBZKZFPJU-UHFFFAOYSA-N                                                                                              
A1CN3 SMILES_CANONICAL CACTVS               3.385   "CNCCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1"                                                                                   
A1CN3 SMILES           CACTVS               3.385   "CNCCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1"                                                                                   
A1CN3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCNC"                                                                                     
A1CN3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(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 
A1CN3 "SYSTEMATIC NAME" ACDLabs              14.52   "6-({2,3-difluoro-5-[2-(methylamino)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine"        
A1CN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[[2,3-bis(fluoranyl)-5-[2-(methylamino)ethyl]phenoxy]methyl]-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 
A1CN3 "Create component" 2025-08-21 RCSB 
A1CN3 "Initial release"  2025-09-10 RCSB 
# 
