data_A1CN7
# 
_chem_comp.id                                    A1CN7 
_chem_comp.name                                  "6-({2,3-difluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 F3 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                        351.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CN7 
_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        9Q4M 
_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 
A1CN7 C26 C1  C 0 1 N N N N N N 269.186 349.959 -59.182 -5.994 0.630  -0.086 C26 A1CN7 1  
A1CN7 C25 C2  C 0 1 N N N N N N 269.652 349.105 -60.354 -6.612 1.827  0.659  C25 A1CN7 2  
A1CN7 C24 C3  C 0 1 N N N N N N 269.843 350.393 -61.142 -5.188 2.121  1.164  C24 A1CN7 3  
A1CN7 C21 C4  C 0 1 N N N N N N 267.161 351.226 -61.152 -2.982 -0.075 -0.968 C21 A1CN7 4  
A1CN7 C16 C5  C 0 1 Y N N N N N 265.096 352.659 -61.561 -0.558 -0.478 -0.496 C16 A1CN7 5  
A1CN7 C22 C6  C 0 1 N N N N N N 268.159 351.963 -60.255 -3.601 0.485  0.315  C22 A1CN7 6  
A1CN7 C14 C7  C 0 1 Y N N N N N 266.770 352.457 -63.282 -2.067 -2.336 -0.414 C14 A1CN7 7  
A1CN7 C15 C8  C 0 1 Y N N N N N 266.317 352.145 -62.011 -1.837 -0.989 -0.616 C15 A1CN7 8  
A1CN7 C13 C9  C 0 1 Y N N N N N 266.016 353.291 -64.090 -1.016 -3.179 -0.090 C13 A1CN7 9  
A1CN7 C12 C10 C 0 1 Y N N N N N 264.808 353.808 -63.650 0.268  -2.673 0.025  C12 A1CN7 10 
A1CN7 C11 C11 C 0 1 Y N N N N N 264.333 353.495 -62.383 0.498  -1.318 -0.178 C11 A1CN7 11 
A1CN7 C02 C12 C 0 1 Y N N N N N 259.298 354.963 -59.293 5.010  2.579  -0.148 C02 A1CN7 12 
A1CN7 C03 C13 C 0 1 Y N N N N N 259.109 356.183 -59.951 5.990  1.646  0.173  C03 A1CN7 13 
A1CN7 C04 C14 C 0 1 Y N N N N N 260.007 356.579 -60.928 5.627  0.323  0.349  C04 A1CN7 14 
A1CN7 C05 C15 C 0 1 Y N N N N N 261.071 355.744 -61.239 4.291  -0.024 0.197  C05 A1CN7 15 
A1CN7 C06 C16 C 0 1 Y N N N N N 261.224 354.535 -60.560 3.371  0.955  -0.123 C06 A1CN7 16 
A1CN7 C07 C17 C 0 1 N N N N N N 259.823 357.896 -61.640 6.659  -0.719 0.698  C07 A1CN7 17 
A1CN7 C08 C18 C 0 1 N N N N N N 262.375 353.591 -60.855 1.919  0.585  -0.288 C08 A1CN7 18 
A1CN7 F12 F1  F 0 1 N N N N N N 264.091 354.616 -64.457 1.293  -3.493 0.341  F12 A1CN7 19 
A1CN7 F13 F2  F 0 1 N N N N N N 266.467 353.598 -65.314 -1.243 -4.496 0.107  F13 A1CN7 20 
A1CN7 F27 F3  F 0 1 N N N N N N 270.838 348.475 -60.099 -7.123 2.815  -0.190 F27 A1CN7 21 
A1CN7 N01 N1  N 0 1 Y N N N N N 260.341 354.187 -59.611 3.745  2.210  -0.279 N01 A1CN7 22 
A1CN7 N02 N2  N 0 1 N N N N N N 258.443 354.554 -58.329 5.361  3.912  -0.328 N02 A1CN7 23 
A1CN7 N23 N3  N 0 1 N N N N N N 269.386 351.179 -59.983 -4.717 1.376  -0.028 N23 A1CN7 24 
A1CN7 O09 O1  O 0 1 N N N N N N 263.126 354.040 -61.981 1.757  -0.817 -0.066 O09 A1CN7 25 
A1CN7 H1  H1  H 0 1 N N N N N N 268.141 349.783 -58.887 -5.990 -0.293 0.493  H1  A1CN7 26 
A1CN7 H2  H2  H 0 1 N N N N N N 269.833 349.894 -58.295 -6.378 0.496  -1.097 H2  A1CN7 27 
A1CN7 H3  H3  H 0 1 N N N N N N 268.853 348.468 -60.763 -7.309 1.541  1.446  H3  A1CN7 28 
A1CN7 H4  H4  H 0 1 N N N N N N 270.885 350.589 -61.433 -4.928 3.179  1.152  H4  A1CN7 29 
A1CN7 H5  H5  H 0 1 N N N N N N 269.193 350.478 -62.025 -4.949 1.634  2.109  H5  A1CN7 30 
A1CN7 H6  H6  H 0 1 N N N N N N 266.489 350.636 -60.512 -3.736 -0.634 -1.521 H6  A1CN7 31 
A1CN7 H7  H7  H 0 1 N N N N N N 267.723 350.551 -61.814 -2.615 0.747  -1.583 H7  A1CN7 32 
A1CN7 H8  H8  H 0 1 N N N N N N 264.740 352.409 -60.572 -0.381 0.576  -0.654 H8  A1CN7 33 
A1CN7 H9  H9  H 0 1 N N N N N N 268.447 352.903 -60.750 -3.967 -0.337 0.930  H9  A1CN7 34 
A1CN7 H10 H10 H 0 1 N N N N N N 267.668 352.188 -59.297 -2.846 1.044  0.868  H10 A1CN7 35 
A1CN7 H11 H11 H 0 1 N N N N N N 267.705 352.053 -63.640 -3.067 -2.733 -0.507 H11 A1CN7 36 
A1CN7 H12 H12 H 0 1 N N N N N N 258.268 356.812 -59.699 7.020  1.950  0.283  H12 A1CN7 37 
A1CN7 H13 H13 H 0 1 N N N N N N 261.778 356.029 -62.004 3.975  -1.048 0.328  H13 A1CN7 38 
A1CN7 H14 H14 H 0 1 N N N N N N 259.200 357.746 -62.534 6.748  -0.794 1.781  H14 A1CN7 39 
A1CN7 H15 H15 H 0 1 N N N N N N 259.330 358.612 -60.965 6.353  -1.683 0.291  H15 A1CN7 40 
A1CN7 H16 H16 H 0 1 N N N N N N 260.805 358.291 -61.940 7.621  -0.434 0.272  H16 A1CN7 41 
A1CN7 H17 H17 H 0 1 N N N N N N 261.974 352.589 -61.066 1.319  1.139  0.433  H17 A1CN7 42 
A1CN7 H18 H18 H 0 1 N N N N N N 263.036 353.544 -59.977 1.594  0.832  -1.299 H18 A1CN7 43 
A1CN7 H19 H19 H 0 1 N N N N N N 258.741 353.668 -57.973 6.285  4.188  -0.229 H19 A1CN7 44 
A1CN7 H20 H20 H 0 1 N N N N N N 258.431 355.225 -57.587 4.681  4.567  -0.552 H20 A1CN7 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 
A1CN7 F13 C13 SING N N 1  
A1CN7 F12 C12 SING N N 2  
A1CN7 C13 C12 DOUB Y N 3  
A1CN7 C13 C14 SING Y N 4  
A1CN7 C12 C11 SING Y N 5  
A1CN7 C14 C15 DOUB Y N 6  
A1CN7 C11 O09 SING N N 7  
A1CN7 C11 C16 DOUB Y N 8  
A1CN7 C15 C16 SING Y N 9  
A1CN7 C15 C21 SING N N 10 
A1CN7 O09 C08 SING N N 11 
A1CN7 C07 C04 SING N N 12 
A1CN7 C05 C04 DOUB Y N 13 
A1CN7 C05 C06 SING Y N 14 
A1CN7 C21 C22 SING N N 15 
A1CN7 C24 C25 SING N N 16 
A1CN7 C24 N23 SING N N 17 
A1CN7 C04 C03 SING Y N 18 
A1CN7 C08 C06 SING N N 19 
A1CN7 C06 N01 DOUB Y N 20 
A1CN7 C25 F27 SING N N 21 
A1CN7 C25 C26 SING N N 22 
A1CN7 C22 N23 SING N N 23 
A1CN7 N23 C26 SING N N 24 
A1CN7 C03 C02 DOUB Y N 25 
A1CN7 N01 C02 SING Y N 26 
A1CN7 C02 N02 SING N N 27 
A1CN7 C26 H1  SING N N 28 
A1CN7 C26 H2  SING N N 29 
A1CN7 C25 H3  SING N N 30 
A1CN7 C24 H4  SING N N 31 
A1CN7 C24 H5  SING N N 32 
A1CN7 C21 H6  SING N N 33 
A1CN7 C21 H7  SING N N 34 
A1CN7 C16 H8  SING N N 35 
A1CN7 C22 H9  SING N N 36 
A1CN7 C22 H10 SING N N 37 
A1CN7 C14 H11 SING N N 38 
A1CN7 C03 H12 SING N N 39 
A1CN7 C05 H13 SING N N 40 
A1CN7 C07 H14 SING N N 41 
A1CN7 C07 H15 SING N N 42 
A1CN7 C07 H16 SING N N 43 
A1CN7 C08 H17 SING N N 44 
A1CN7 C08 H18 SING N N 45 
A1CN7 N02 H19 SING N N 46 
A1CN7 N02 H20 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 
A1CN7 SMILES           ACDLabs              14.52   "Cc1cc(nc(N)c1)COc1cc(CCN2CC(F)C2)cc(F)c1F"                                                                                           
A1CN7 InChI            InChI                1.06    "InChI=1S/C18H20F3N3O/c1-11-4-14(23-17(22)5-11)10-25-16-7-12(6-15(20)18(16)21)2-3-24-8-13(19)9-24/h4-7,13H,2-3,8-10H2,1H3,(H2,22,23)" 
A1CN7 InChIKey         InChI                1.06    SXEQIJRFMBCYEG-UHFFFAOYSA-N                                                                                                           
A1CN7 SMILES_CANONICAL CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CC(F)C3)cc(F)c2F)c1"                                                                                           
A1CN7 SMILES           CACTVS               3.385   "Cc1cc(N)nc(COc2cc(CCN3CC(F)C3)cc(F)c2F)c1"                                                                                           
A1CN7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CC(C3)F"                                                                                           
A1CN7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN3CC(C3)F"                                                                                           
# 
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 
A1CN7 "SYSTEMATIC NAME" ACDLabs              14.52   "6-({2,3-difluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]phenoxy}methyl)-4-methylpyridin-2-amine"           
A1CN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[[2,3-bis(fluoranyl)-5-[2-(3-fluoranylazetidin-1-yl)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 
A1CN7 "Create component" 2025-08-21 RCSB 
A1CN7 "Initial release"  2025-09-10 RCSB 
# 
