data_A1CN2
# 
_chem_comp.id                                    A1CN2 
_chem_comp.name                                  "6-({5-[2-(dimethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 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                        321.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CN2 
_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        9Q4G 
_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 
A1CN2 C02 C1  C 0 1 Y N N N N N -14.536 0.131  -39.197 -4.667 -2.009 -0.100 C02 A1CN2 1  
A1CN2 C18 C2  C 0 1 N N N N N N -5.707  -2.522 -34.674 4.152  -1.314 0.474  C18 A1CN2 2  
A1CN2 C20 C3  C 0 1 N N N N N N -4.050  -0.876 -35.303 5.787  -2.831 1.416  C20 A1CN2 3  
A1CN2 C21 C4  C 0 1 N N N N N N -3.460  -2.750 -33.940 4.464  -3.510 -0.495 C21 A1CN2 4  
A1CN2 C03 C5  C 0 1 Y N N N N N -14.768 -0.653 -40.319 -5.489 -0.919 0.172  C03 A1CN2 5  
A1CN2 C04 C6  C 0 1 Y N N N N N -13.891 -1.660 -40.645 -4.920 0.334  0.311  C04 A1CN2 6  
A1CN2 C05 C7  C 0 1 Y N N N N N -12.793 -1.891 -39.814 -3.543 0.456  0.173  C05 A1CN2 7  
A1CN2 C06 C8  C 0 1 Y N N N N N -12.592 -1.090 -38.686 -2.789 -0.668 -0.097 C06 A1CN2 8  
A1CN2 C07 C9  C 0 1 N N N N N N -14.169 -2.484 -41.878 -5.774 1.539  0.606  C07 A1CN2 9  
A1CN2 C08 C10 C 0 1 N N N N N N -11.400 -1.344 -37.791 -1.295 -0.542 -0.249 C08 A1CN2 10 
A1CN2 C11 C11 C 0 1 Y N N N N N -9.516  -2.919 -37.720 0.413  1.111  -0.176 C11 A1CN2 11 
A1CN2 C12 C12 C 0 1 Y N N N N N -9.196  -4.260 -37.857 0.857  2.416  -0.007 C12 A1CN2 12 
A1CN2 C13 C13 C 0 1 Y N N N N N -8.073  -4.760 -37.234 2.208  2.705  -0.110 C13 A1CN2 13 
A1CN2 C14 C14 C 0 1 Y N N N N N -7.245  -3.937 -36.478 3.113  1.692  -0.380 C14 A1CN2 14 
A1CN2 C15 C15 C 0 1 Y N N N N N -7.547  -2.587 -36.344 2.671  0.393  -0.547 C15 A1CN2 15 
A1CN2 C16 C16 C 0 1 Y N N N N N -8.686  -2.088 -36.970 1.324  0.101  -0.445 C16 A1CN2 16 
A1CN2 C17 C17 C 0 1 N N N N N N -6.655  -1.673 -35.520 3.659  -0.706 -0.841 C17 A1CN2 17 
A1CN2 F12 F1  F 0 1 N N N N N N -9.973  -5.088 -38.587 -0.028 3.402  0.255  F12 A1CN2 18 
A1CN2 F13 F2  F 0 1 N N N N N N -7.800  -6.064 -37.377 2.642  3.974  0.052  F13 A1CN2 19 
A1CN2 N01 N1  N 0 1 Y N N N N N -13.462 -0.091 -38.399 -3.358 -1.852 -0.220 N01 A1CN2 20 
A1CN2 N02 N2  N 0 1 N N N N N N -15.411 1.120  -38.927 -5.226 -3.274 -0.243 N02 A1CN2 21 
A1CN2 N19 N3  N 0 1 N N N N N N -4.519  -1.774 -34.236 5.116  -2.385 0.188  N19 A1CN2 22 
A1CN2 O09 O1  O 0 1 N N N N N N -10.645 -2.427 -38.335 -0.911 0.823  -0.070 O09 A1CN2 23 
A1CN2 H1  H1  H 0 1 N N N N N N -6.249  -2.875 -33.784 4.635  -0.541 1.073  H1  A1CN2 24 
A1CN2 H2  H2  H 0 1 N N N N N N -5.379  -3.386 -35.271 3.306  -1.724 1.025  H2  A1CN2 25 
A1CN2 H3  H3  H 0 1 N N N N N N -3.162  -0.326 -34.957 5.045  -3.208 2.119  H3  A1CN2 26 
A1CN2 H4  H4  H 0 1 N N N N N N -3.790  -1.468 -36.193 6.495  -3.625 1.175  H4  A1CN2 27 
A1CN2 H5  H5  H 0 1 N N N N N N -4.847  -0.162 -35.558 6.320  -1.993 1.864  H5  A1CN2 28 
A1CN2 H6  H6  H 0 1 N N N N N N -3.798  -3.428 -33.143 4.035  -3.166 -1.436 H6  A1CN2 29 
A1CN2 H7  H7  H 0 1 N N N N N N -3.235  -3.332 -34.846 5.200  -4.289 -0.695 H7  A1CN2 30 
A1CN2 H8  H8  H 0 1 N N N N N N -2.554  -2.220 -33.610 3.674  -3.912 0.139  H8  A1CN2 31 
A1CN2 H9  H9  H 0 1 N N N N N N -15.636 -0.472 -40.935 -6.556 -1.050 0.273  H9  A1CN2 32 
A1CN2 H10 H10 H 0 1 N N N N N N -12.100 -2.687 -40.042 -3.068 1.420  0.275  H10 A1CN2 33 
A1CN2 H11 H11 H 0 1 N N N N N N -13.677 -2.022 -42.747 -5.865 1.666  1.685  H11 A1CN2 34 
A1CN2 H12 H12 H 0 1 N N N N N N -13.779 -3.502 -41.734 -5.312 2.427  0.174  H12 A1CN2 35 
A1CN2 H13 H13 H 0 1 N N N N N N -15.254 -2.528 -42.052 -6.764 1.398  0.173  H13 A1CN2 36 
A1CN2 H14 H14 H 0 1 N N N N N N -10.773 -0.442 -37.744 -0.800 -1.160 0.501  H14 A1CN2 37 
A1CN2 H15 H15 H 0 1 N N N N N N -11.745 -1.604 -36.779 -1.001 -0.874 -1.245 H15 A1CN2 38 
A1CN2 H16 H16 H 0 1 N N N N N N -6.369  -4.346 -35.996 4.166  1.918  -0.460 H16 A1CN2 39 
A1CN2 H17 H17 H 0 1 N N N N N N -8.930  -1.040 -36.873 0.981  -0.915 -0.576 H17 A1CN2 40 
A1CN2 H18 H18 H 0 1 N N N N N N -6.070  -1.027 -36.191 4.506  -0.295 -1.391 H18 A1CN2 41 
A1CN2 H19 H19 H 0 1 N N N N N N -7.277  -1.049 -34.861 3.177  -1.478 -1.440 H19 A1CN2 42 
A1CN2 H20 H20 H 0 1 N N N N N N -15.125 1.602  -38.099 -4.657 -4.037 -0.429 H20 A1CN2 43 
A1CN2 H21 H21 H 0 1 N N N N N N -15.436 1.761  -39.694 -6.184 -3.393 -0.156 H21 A1CN2 44 
# 
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 
A1CN2 C07 C04 SING N N 1  
A1CN2 C04 C03 DOUB Y N 2  
A1CN2 C04 C05 SING Y N 3  
A1CN2 C03 C02 SING Y N 4  
A1CN2 C05 C06 DOUB Y N 5  
A1CN2 C02 N02 SING N N 6  
A1CN2 C02 N01 DOUB Y N 7  
A1CN2 C06 N01 SING Y N 8  
A1CN2 C06 C08 SING N N 9  
A1CN2 F12 C12 SING N N 10 
A1CN2 O09 C08 SING N N 11 
A1CN2 O09 C11 SING N N 12 
A1CN2 C12 C11 DOUB Y N 13 
A1CN2 C12 C13 SING Y N 14 
A1CN2 C11 C16 SING Y N 15 
A1CN2 F13 C13 SING N N 16 
A1CN2 C13 C14 DOUB Y N 17 
A1CN2 C16 C15 DOUB Y N 18 
A1CN2 C14 C15 SING Y N 19 
A1CN2 C15 C17 SING N N 20 
A1CN2 C17 C18 SING N N 21 
A1CN2 C20 N19 SING N N 22 
A1CN2 C18 N19 SING N N 23 
A1CN2 N19 C21 SING N N 24 
A1CN2 C18 H1  SING N N 25 
A1CN2 C18 H2  SING N N 26 
A1CN2 C20 H3  SING N N 27 
A1CN2 C20 H4  SING N N 28 
A1CN2 C20 H5  SING N N 29 
A1CN2 C21 H6  SING N N 30 
A1CN2 C21 H7  SING N N 31 
A1CN2 C21 H8  SING N N 32 
A1CN2 C03 H9  SING N N 33 
A1CN2 C05 H10 SING N N 34 
A1CN2 C07 H11 SING N N 35 
A1CN2 C07 H12 SING N N 36 
A1CN2 C07 H13 SING N N 37 
A1CN2 C08 H14 SING N N 38 
A1CN2 C08 H15 SING N N 39 
A1CN2 C14 H16 SING N N 40 
A1CN2 C16 H17 SING N N 41 
A1CN2 C17 H18 SING N N 42 
A1CN2 C17 H19 SING N N 43 
A1CN2 N02 H20 SING N N 44 
A1CN2 N02 H21 SING N N 45 
# 
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 
A1CN2 SMILES           ACDLabs              14.52   "Cc1cc(COc2cc(CCN(C)C)cc(F)c2F)nc(N)c1"                                                                                   
A1CN2 InChI            InChI                1.06    "InChI=1S/C17H21F2N3O/c1-11-6-13(21-16(20)7-11)10-23-15-9-12(4-5-22(2)3)8-14(18)17(15)19/h6-9H,4-5,10H2,1-3H3,(H2,20,21)" 
A1CN2 InChIKey         InChI                1.06    QWNQCAZGJZKYRU-UHFFFAOYSA-N                                                                                               
A1CN2 SMILES_CANONICAL CACTVS               3.385   "CN(C)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1"                                                                                 
A1CN2 SMILES           CACTVS               3.385   "CN(C)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1"                                                                                 
A1CN2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN(C)C"                                                                                   
A1CN2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(nc(c1)N)COc2cc(cc(c2F)F)CCN(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 
A1CN2 "SYSTEMATIC NAME" ACDLabs              14.52   "6-({5-[2-(dimethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine"        
A1CN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[[5-[2-(dimethylamino)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 
A1CN2 "Create component" 2025-08-21 RCSB 
A1CN2 "Initial release"  2025-09-10 RCSB 
# 
