data_A1CN5
# 
_chem_comp.id                                    A1CN5 
_chem_comp.name                                  "6-({5-[2-(azetidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 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                        333.376 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CN5 
_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        9Q4J 
_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 
A1CN5 C14 C1  C 0 1 Y N N N N N -7.012  -3.769 -36.578 2.657  1.934  -0.421 C14 A1CN5 1  
A1CN5 C11 C2  C 0 1 Y N N N N N -9.379  -2.840 -37.712 0.004  1.177  -0.180 C11 A1CN5 2  
A1CN5 C12 C3  C 0 1 Y N N N N N -9.018  -4.164 -37.887 0.370  2.500  0.029  C12 A1CN5 3  
A1CN5 C13 C4  C 0 1 Y N N N N N -7.839  -4.622 -37.312 1.698  2.875  -0.087 C13 A1CN5 4  
A1CN5 C15 C5  C 0 1 Y N N N N N -7.371  -2.436 -36.413 2.291  0.619  -0.639 C15 A1CN5 5  
A1CN5 C16 C6  C 0 1 Y N N N N N -8.556  -1.986 -36.984 0.968  0.239  -0.520 C16 A1CN5 6  
A1CN5 C17 C7  C 0 1 N N N N N N -6.523  -1.453 -35.627 3.336  -0.402 -1.009 C17 A1CN5 7  
A1CN5 C18 C8  C 0 1 N N N N N N -5.916  -2.063 -34.367 3.900  -1.037 0.264  C18 A1CN5 8  
A1CN5 C22 C9  C 0 1 N N N N N N -4.148  -0.432 -34.445 5.315  -2.832 1.078  C22 A1CN5 9  
A1CN5 C02 C10 C 0 1 Y N N N N N -14.447 0.113  -39.142 -4.877 -2.248 -0.159 C02 A1CN5 10 
A1CN5 C03 C11 C 0 1 Y N N N N N -14.594 -0.666 -40.277 -5.755 -1.225 0.185  C03 A1CN5 11 
A1CN5 C04 C12 C 0 1 Y N N N N N -13.696 -1.684 -40.526 -5.260 0.051  0.377  C04 A1CN5 12 
A1CN5 C05 C13 C 0 1 Y N N N N N -12.675 -1.909 -39.634 -3.897 0.264  0.216  C05 A1CN5 13 
A1CN5 C06 C14 C 0 1 Y N N N N N -12.547 -1.121 -38.503 -3.082 -0.797 -0.127 C06 A1CN5 14 
A1CN5 C07 C15 C 0 1 N N N N N N -13.817 -2.546 -41.757 -6.178 1.186  0.750  C07 A1CN5 15 
A1CN5 C08 C16 C 0 1 N N N N N N -11.395 -1.437 -37.580 -1.603 -0.572 -0.302 C08 A1CN5 16 
A1CN5 C23 C17 C 0 1 N N N N N N -3.111  -1.055 -33.524 6.767  -2.727 0.590  C23 A1CN5 17 
A1CN5 C24 C18 C 0 1 N N N N N N -4.254  -1.587 -32.677 6.269  -1.437 -0.076 C24 A1CN5 18 
A1CN5 F12 F1  F 0 1 N N N N N N -9.814  -4.989 -38.607 -0.566 3.416  0.360  F12 A1CN5 19 
A1CN5 F13 F2  F 0 1 N N N N N N -7.487  -5.908 -37.471 2.058  4.160  0.126  F13 A1CN5 20 
A1CN5 N01 N1  N 0 1 Y N N N N N -13.430 -0.123 -38.273 -3.582 -2.006 -0.297 N01 A1CN5 21 
A1CN5 N02 N2  N 0 1 N N N N N N -15.333 1.110  -38.930 -5.361 -3.536 -0.354 N02 A1CN5 22 
A1CN5 N21 N3  N 0 1 N N N N N N -5.219  -1.008 -33.623 4.919  -2.032 -0.096 N21 A1CN5 23 
A1CN5 O09 O1  O 0 1 N N N N N N -10.546 -2.372 -38.260 -1.298 0.803  -0.062 O09 A1CN5 24 
A1CN5 H1  H1  H 0 1 N N N N N N -6.098  -4.143 -36.141 3.691  2.229  -0.516 H1  A1CN5 25 
A1CN5 H2  H2  H 0 1 N N N N N N -8.844  -0.952 -36.860 0.685  -0.791 -0.683 H2  A1CN5 26 
A1CN5 H3  H3  H 0 1 N N N N N N -5.706  -1.099 -36.274 2.886  -1.174 -1.632 H3  A1CN5 27 
A1CN5 H4  H4  H 0 1 N N N N N N -7.154  -0.601 -35.335 4.141  0.086  -1.559 H4  A1CN5 28 
A1CN5 H5  H5  H 0 1 N N N N N N -6.713  -2.492 -33.742 4.351  -0.264 0.887  H5  A1CN5 29 
A1CN5 H6  H6  H 0 1 N N N N N N -5.203  -2.853 -34.645 3.095  -1.524 0.814  H6  A1CN5 30 
A1CN5 H7  H7  H 0 1 N N N N N N -4.119  -0.812 -35.477 4.924  -3.849 1.062  H7  A1CN5 31 
A1CN5 H8  H8  H 0 1 N N N N N N -4.134  0.668  -34.459 5.139  -2.326 2.027  H8  A1CN5 32 
A1CN5 H9  H9  H 0 1 N N N N N N -15.406 -0.478 -40.963 -6.810 -1.426 0.302  H9  A1CN5 33 
A1CN5 H10 H10 H 0 1 N N N N N N -11.968 -2.705 -39.816 -3.478 1.250  0.358  H10 A1CN5 34 
A1CN5 H11 H11 H 0 1 N N N N N N -13.243 -2.094 -42.579 -6.250 1.253  1.836  H11 A1CN5 35 
A1CN5 H12 H12 H 0 1 N N N N N N -13.422 -3.550 -41.542 -5.780 2.121  0.354  H12 A1CN5 36 
A1CN5 H13 H13 H 0 1 N N N N N N -14.875 -2.623 -42.048 -7.167 1.006  0.330  H13 A1CN5 37 
A1CN5 H14 H14 H 0 1 N N N N N N -10.835 -0.519 -37.350 -1.054 -1.194 0.405  H14 A1CN5 38 
A1CN5 H15 H15 H 0 1 N N N N N N -11.772 -1.881 -36.647 -1.313 -0.836 -1.319 H15 A1CN5 39 
A1CN5 H16 H16 H 0 1 N N N N N N -2.491  -1.833 -33.995 7.495  -2.567 1.386  H16 A1CN5 40 
A1CN5 H17 H17 H 0 1 N N N N N N -2.462  -0.330 -33.011 7.059  -3.508 -0.112 H17 A1CN5 41 
A1CN5 H18 H18 H 0 1 N N N N N N -4.302  -1.157 -31.666 6.347  -0.559 0.566  H18 A1CN5 42 
A1CN5 H19 H19 H 0 1 N N N N N N -4.292  -2.684 -32.611 6.687  -1.272 -1.069 H19 A1CN5 43 
A1CN5 H20 H20 H 0 1 N N N N N N -15.102 1.587  -38.082 -4.752 -4.253 -0.590 H20 A1CN5 44 
A1CN5 H21 H21 H 0 1 N N N N N N -15.300 1.754  -39.695 -6.309 -3.718 -0.254 H21 A1CN5 45 
# 
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 
A1CN5 C07 C04 SING N N 1  
A1CN5 C04 C03 DOUB Y N 2  
A1CN5 C04 C05 SING Y N 3  
A1CN5 C03 C02 SING Y N 4  
A1CN5 C05 C06 DOUB Y N 5  
A1CN5 C02 N02 SING N N 6  
A1CN5 C02 N01 DOUB Y N 7  
A1CN5 F12 C12 SING N N 8  
A1CN5 C06 N01 SING Y N 9  
A1CN5 C06 C08 SING N N 10 
A1CN5 O09 C11 SING N N 11 
A1CN5 O09 C08 SING N N 12 
A1CN5 C12 C11 DOUB Y N 13 
A1CN5 C12 C13 SING Y N 14 
A1CN5 C11 C16 SING Y N 15 
A1CN5 F13 C13 SING N N 16 
A1CN5 C13 C14 DOUB Y N 17 
A1CN5 C16 C15 DOUB Y N 18 
A1CN5 C14 C15 SING Y N 19 
A1CN5 C15 C17 SING N N 20 
A1CN5 C17 C18 SING N N 21 
A1CN5 C22 N21 SING N N 22 
A1CN5 C22 C23 SING N N 23 
A1CN5 C18 N21 SING N N 24 
A1CN5 N21 C24 SING N N 25 
A1CN5 C23 C24 SING N N 26 
A1CN5 C14 H1  SING N N 27 
A1CN5 C16 H2  SING N N 28 
A1CN5 C17 H3  SING N N 29 
A1CN5 C17 H4  SING N N 30 
A1CN5 C18 H5  SING N N 31 
A1CN5 C18 H6  SING N N 32 
A1CN5 C22 H7  SING N N 33 
A1CN5 C22 H8  SING N N 34 
A1CN5 C03 H9  SING N N 35 
A1CN5 C05 H10 SING N N 36 
A1CN5 C07 H11 SING N N 37 
A1CN5 C07 H12 SING N N 38 
A1CN5 C07 H13 SING N N 39 
A1CN5 C08 H14 SING N N 40 
A1CN5 C08 H15 SING N N 41 
A1CN5 C23 H16 SING N N 42 
A1CN5 C23 H17 SING N N 43 
A1CN5 C24 H18 SING N N 44 
A1CN5 C24 H19 SING N N 45 
A1CN5 N02 H20 SING N N 46 
A1CN5 N02 H21 SING N N 47 
# 
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 
A1CN5 SMILES           ACDLabs              14.52   "Cc1cc(nc(N)c1)COc1cc(CCN2CCC2)cc(F)c1F"                                                                                       
A1CN5 InChI            InChI                1.06    "InChI=1S/C18H21F2N3O/c1-12-7-14(22-17(21)8-12)11-24-16-10-13(9-15(19)18(16)20)3-6-23-4-2-5-23/h7-10H,2-6,11H2,1H3,(H2,21,22)" 
A1CN5 InChIKey         InChI                1.06    KHLLKNKFIJEKJT-UHFFFAOYSA-N                                                                                                    
A1CN5 SMILES_CANONICAL CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CCC3)cc(F)c2F)c1"                                                                                       
A1CN5 SMILES           CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CCC3)cc(F)c2F)c1"                                                                                       
A1CN5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC3"                                                                                       
A1CN5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CCC3"                                                                                       
# 
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 
A1CN5 "SYSTEMATIC NAME" ACDLabs              14.52   "6-({5-[2-(azetidin-1-yl)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine"        
A1CN5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[[5-[2-(azetidin-1-yl)ethyl]-2,3-bis(fluoranyl)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 
A1CN5 "Create component" 2025-08-21 RCSB 
A1CN5 "Initial release"  2025-09-10 RCSB 
# 
