data_A1COA
# 
_chem_comp.id                                    A1COA 
_chem_comp.name                                  "6-({5-[2-(diethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 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                        349.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1COA 
_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        9Q51 
_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 
A1COA C02 C1  C 0 1 Y N N N N N -33.785 -35.880 -79.124 4.944  -2.374 0.266  C02 A1COA 1  
A1COA C03 C2  C 0 1 Y N N N N N -33.729 -37.223 -79.491 5.889  -1.405 -0.051 C03 A1COA 2  
A1COA C04 C3  C 0 1 Y N N N N N -32.665 -38.008 -79.068 5.474  -0.101 -0.256 C04 A1COA 3  
A1COA C05 C4  C 0 1 Y N N N N N -31.671 -37.438 -78.286 4.121  0.190  -0.137 C05 A1COA 4  
A1COA C06 C5  C 0 1 Y N N N N N -31.764 -36.095 -77.945 3.237  -0.822 0.180  C06 A1COA 5  
A1COA C07 C6  C 0 1 N N N N N N -32.586 -39.462 -79.456 6.467  0.979  -0.601 C07 A1COA 6  
A1COA C08 C7  C 0 1 N N N N N N -30.695 -35.449 -77.096 1.768  -0.513 0.311  C08 A1COA 7  
A1COA C21 C8  C 0 1 Y N N N N N -28.934 -36.174 -75.580 0.269  1.325  0.140  C21 A1COA 8  
A1COA C22 C9  C 0 1 Y N N N N N -28.202 -37.209 -75.031 -0.015 2.664  -0.096 C22 A1COA 9  
A1COA C23 C10 C 0 1 Y N N N N N -27.097 -36.944 -74.237 -1.323 3.115  -0.021 C23 A1COA 10 
A1COA C24 C11 C 0 1 Y N N N N N -26.721 -35.633 -73.994 -2.343 2.232  0.289  C24 A1COA 11 
A1COA C25 C12 C 0 1 Y N N N N N -27.457 -34.592 -74.538 -2.059 0.900  0.524  C25 A1COA 12 
A1COA C26 C13 C 0 1 Y N N N N N -28.560 -34.857 -75.341 -0.756 0.445  0.450  C26 A1COA 13 
A1COA C31 C14 C 0 1 N N N N N N -27.010 -33.182 -74.259 -3.173 -0.059 0.861  C31 A1COA 14 
A1COA C32 C15 C 0 1 N N N N N N -25.495 -33.232 -74.193 -3.729 -0.668 -0.428 C32 A1COA 15 
A1COA C34 C16 C 0 1 N N N N N N -23.443 -32.038 -73.754 -5.964 -0.892 0.476  C34 A1COA 16 
A1COA C35 C17 C 0 1 N N N N N N -22.956 -33.458 -73.509 -6.893 -1.896 1.161  C35 A1COA 17 
A1COA C36 C18 C 0 1 N N N N N N -25.276 -30.931 -74.875 -5.213 -2.382 -1.279 C36 A1COA 18 
A1COA C37 C19 C 0 1 N N N N N N -24.719 -31.303 -76.237 -4.164 -3.460 -1.556 C37 A1COA 19 
A1COA F22 F1  F 0 1 N N N N N N -28.579 -38.477 -75.268 0.981  3.524  -0.397 F22 A1COA 20 
A1COA F23 F2  F 0 1 N N N N N N -26.387 -37.951 -73.698 -1.602 4.417  -0.249 F23 A1COA 21 
A1COA N01 N1  N 0 1 Y N N N N N -32.805 -35.351 -78.370 3.662  -2.057 0.371  N01 A1COA 22 
A1COA N02 N2  N 0 1 N N N N N N -34.814 -35.092 -79.520 5.346  -3.689 0.469  N02 A1COA 23 
A1COA N33 N3  N 0 1 N N N N N N -24.915 -31.929 -73.850 -4.814 -1.602 -0.099 N33 A1COA 24 
A1COA O09 O1  O 0 1 N N N N N N -30.023 -36.464 -76.361 1.550  0.877  0.062  O09 A1COA 25 
A1COA H1  H1  H 0 1 N N N N N N -34.510 -37.651 -80.102 6.934  -1.666 -0.135 H1  A1COA 26 
A1COA H2  H2  H 0 1 N N N N N N -30.835 -38.031 -77.947 3.765  1.197  -0.291 H2  A1COA 27 
A1COA H3  H3  H 0 1 N N N N N N -32.039 -39.559 -80.406 6.575  1.040  -1.684 H3  A1COA 28 
A1COA H4  H4  H 0 1 N N N N N N -32.059 -40.023 -78.670 6.111  1.935  -0.217 H4  A1COA 29 
A1COA H5  H5  H 0 1 N N N N N N -33.602 -39.865 -79.575 7.431  0.742  -0.152 H5  A1COA 30 
A1COA H6  H6  H 0 1 N N N N N N -29.977 -34.922 -77.742 1.207  -1.104 -0.413 H6  A1COA 31 
A1COA H7  H7  H 0 1 N N N N N N -31.157 -34.732 -76.401 1.433  -0.758 1.319  H7  A1COA 32 
A1COA H8  H8  H 0 1 N N N N N N -25.856 -35.423 -73.382 -3.362 2.584  0.348  H8  A1COA 33 
A1COA H9  H9  H 0 1 N N N N N N -29.123 -34.045 -75.776 -0.537 -0.597 0.633  H9  A1COA 34 
A1COA H10 H10 H 0 1 N N N N N N -27.336 -32.510 -75.067 -2.787 -0.852 1.501  H10 A1COA 35 
A1COA H11 H11 H 0 1 N N N N N N -27.423 -32.832 -73.302 -3.967 0.476  1.382  H11 A1COA 36 
A1COA H12 H12 H 0 1 N N N N N N -25.197 -33.965 -73.429 -4.114 0.125  -1.068 H12 A1COA 37 
A1COA H13 H13 H 0 1 N N N N N N -25.107 -33.546 -75.173 -2.935 -1.203 -0.949 H13 A1COA 38 
A1COA H14 H14 H 0 1 N N N N N N -23.005 -31.677 -74.696 -6.506 -0.377 -0.317 H14 A1COA 39 
A1COA H15 H15 H 0 1 N N N N N N -23.100 -31.404 -72.923 -5.612 -0.164 1.208  H15 A1COA 40 
A1COA H16 H16 H 0 1 N N N N N N -21.858 -33.464 -73.449 -7.696 -1.361 1.668  H16 A1COA 41 
A1COA H17 H17 H 0 1 N N N N N N -23.377 -33.832 -72.564 -7.318 -2.566 0.414  H17 A1COA 42 
A1COA H18 H18 H 0 1 N N N N N N -23.282 -34.105 -74.337 -6.327 -2.476 1.890  H18 A1COA 43 
A1COA H19 H19 H 0 1 N N N N N N -24.871 -29.952 -74.579 -5.291 -1.720 -2.142 H19 A1COA 44 
A1COA H20 H20 H 0 1 N N N N N N -26.372 -30.869 -74.942 -6.178 -2.853 -1.093 H20 A1COA 45 
A1COA H21 H21 H 0 1 N N N N N N -25.008 -30.538 -76.973 -3.221 -2.988 -1.831 H21 A1COA 46 
A1COA H22 H22 H 0 1 N N N N N N -23.622 -31.362 -76.181 -4.020 -4.065 -0.661 H22 A1COA 47 
A1COA H23 H23 H 0 1 N N N N N N -25.123 -32.279 -76.544 -4.504 -4.096 -2.374 H23 A1COA 48 
A1COA H24 H24 H 0 1 N N N N N N -34.681 -34.166 -79.166 4.690  -4.369 0.687  H24 A1COA 49 
A1COA H25 H25 H 0 1 N N N N N N -34.848 -35.065 -80.519 6.284  -3.926 0.394  H25 A1COA 50 
# 
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 
A1COA N02 C02 SING N N 1  
A1COA C03 C02 DOUB Y N 2  
A1COA C03 C04 SING Y N 3  
A1COA C07 C04 SING N N 4  
A1COA C02 N01 SING Y N 5  
A1COA C04 C05 DOUB Y N 6  
A1COA N01 C06 DOUB Y N 7  
A1COA C05 C06 SING Y N 8  
A1COA C06 C08 SING N N 9  
A1COA C08 O09 SING N N 10 
A1COA O09 C21 SING N N 11 
A1COA C37 C36 SING N N 12 
A1COA C21 C26 DOUB Y N 13 
A1COA C21 C22 SING Y N 14 
A1COA C26 C25 SING Y N 15 
A1COA F22 C22 SING N N 16 
A1COA C22 C23 DOUB Y N 17 
A1COA C36 N33 SING N N 18 
A1COA C25 C31 SING N N 19 
A1COA C25 C24 DOUB Y N 20 
A1COA C31 C32 SING N N 21 
A1COA C23 C24 SING Y N 22 
A1COA C23 F23 SING N N 23 
A1COA C32 N33 SING N N 24 
A1COA N33 C34 SING N N 25 
A1COA C34 C35 SING N N 26 
A1COA C03 H1  SING N N 27 
A1COA C05 H2  SING N N 28 
A1COA C07 H3  SING N N 29 
A1COA C07 H4  SING N N 30 
A1COA C07 H5  SING N N 31 
A1COA C08 H6  SING N N 32 
A1COA C08 H7  SING N N 33 
A1COA C24 H8  SING N N 34 
A1COA C26 H9  SING N N 35 
A1COA C31 H10 SING N N 36 
A1COA C31 H11 SING N N 37 
A1COA C32 H12 SING N N 38 
A1COA C32 H13 SING N N 39 
A1COA C34 H14 SING N N 40 
A1COA C34 H15 SING N N 41 
A1COA C35 H16 SING N N 42 
A1COA C35 H17 SING N N 43 
A1COA C35 H18 SING N N 44 
A1COA C36 H19 SING N N 45 
A1COA C36 H20 SING N N 46 
A1COA C37 H21 SING N N 47 
A1COA C37 H22 SING N N 48 
A1COA C37 H23 SING N N 49 
A1COA N02 H24 SING N N 50 
A1COA N02 H25 SING N N 51 
# 
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 
A1COA SMILES           ACDLabs              14.52   "Cc1cc(COc2cc(CCN(CC)CC)cc(F)c2F)nc(N)c1"                                                                                        
A1COA InChI            InChI                1.06    "InChI=1S/C19H25F2N3O/c1-4-24(5-2)7-6-14-10-16(20)19(21)17(11-14)25-12-15-8-13(3)9-18(22)23-15/h8-11H,4-7,12H2,1-3H3,(H2,22,23)" 
A1COA InChIKey         InChI                1.06    LFXFIXSVMRZERO-UHFFFAOYSA-N                                                                                                      
A1COA SMILES_CANONICAL CACTVS               3.385   "CCN(CC)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1"                                                                                      
A1COA SMILES           CACTVS               3.385   "CCN(CC)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1"                                                                                      
A1COA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCN(CC)CCc1cc(c(c(c1)F)F)OCc2cc(cc(n2)N)C"                                                                                      
A1COA SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCN(CC)CCc1cc(c(c(c1)F)F)OCc2cc(cc(n2)N)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 
A1COA "SYSTEMATIC NAME" ACDLabs              14.52   "6-({5-[2-(diethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine"        
A1COA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[[5-[2-(diethylamino)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 
A1COA "Create component" 2025-08-21 RCSB 
A1COA "Initial release"  2025-09-10 RCSB 
# 
