data_A1JF2
# 
_chem_comp.id                                    A1JF2 
_chem_comp.name                                  "3-[[[(2~{R})-2-[2,4-bis(fluoranyl)phenyl]-2-oxidanyl-ethyl]amino]methyl]quinolin-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 F2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-06 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        330.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JF2 
_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        9RGG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JF2 N3   N1  N 0 1 Y N N N N N 17.470 -30.567 36.305 -4.162 1.501  -0.214 N3   A1JF2 1  
A1JF2 C4   C1  C 0 1 Y N N N N N 16.857 -31.734 35.934 -5.014 0.472  -0.150 C4   A1JF2 2  
A1JF2 C5   C2  C 0 1 Y N N N N N 16.314 -32.569 36.939 -6.344 0.605  -0.584 C5   A1JF2 3  
A1JF2 C6   C3  C 0 1 Y N N N N N 15.703 -33.742 36.605 -7.189 -0.460 -0.508 C6   A1JF2 4  
A1JF2 C7   C4  C 0 1 Y N N N N N 15.607 -34.137 35.282 -6.758 -1.685 -0.005 C7   A1JF2 5  
A1JF2 C8   C5  C 0 1 Y N N N N N 16.121 -33.360 34.286 -5.476 -1.851 0.424  C8   A1JF2 6  
A1JF2 C10  C6  C 0 1 Y N N N N N 17.316 -31.298 33.588 -3.243 -0.909 0.794  C10  A1JF2 7  
A1JF2 C15  C7  C 0 1 N N R N N N 16.533 -26.440 30.932 2.185  -0.148 -0.860 C15  A1JF2 8  
A1JF2 C17  C8  C 0 1 Y N N N N N 17.013 -25.323 30.030 3.631  -0.247 -0.445 C17  A1JF2 9  
A1JF2 C20  C9  C 0 1 Y N N N N N 17.972 -23.339 28.370 6.285  -0.428 0.316  C20  A1JF2 10 
A1JF2 C22  C10 C 0 1 Y N N N N N 17.546 -24.510 27.801 5.679  0.812  0.210  C22  A1JF2 11 
A1JF2 C11  C11 C 0 1 Y N N N N N 17.927 -30.126 33.929 -2.424 0.176  0.704  C11  A1JF2 12 
A1JF2 C12  C12 C 0 1 N N N N N N 18.451 -29.185 32.884 -0.989 0.079  1.156  C12  A1JF2 13 
A1JF2 C14  C13 C 0 1 N N N N N N 17.748 -27.242 31.380 1.300  -0.082 0.387  C14  A1JF2 14 
A1JF2 C18  C14 C 0 1 Y N N N N N 17.457 -24.109 30.544 4.240  -1.484 -0.351 C18  A1JF2 15 
A1JF2 C19  C15 C 0 1 Y N N N N N 17.939 -23.108 29.720 5.565  -1.576 0.029  C19  A1JF2 16 
A1JF2 C2   C16 C 0 1 Y N N N N N 17.973 -29.816 35.317 -2.916 1.382  0.190  C2   A1JF2 17 
A1JF2 C23  C17 C 0 1 Y N N N N N 17.077 -25.476 28.653 4.350  0.902  -0.165 C23  A1JF2 18 
A1JF2 C9   C18 C 0 1 Y N N N N N 16.767 -32.139 34.585 -4.577 -0.775 0.360  C9   A1JF2 19 
A1JF2 F21  F1  F 0 1 N N N N N N 18.508 -22.387 27.564 7.580  -0.518 0.688  F21  A1JF2 20 
A1JF2 F24  F2  F 0 1 N N N N N N 16.659 -26.646 28.123 3.758  2.112  -0.269 F24  A1JF2 21 
A1JF2 N13  N2  N 0 1 N N N N N N 17.355 -28.346 32.303 -0.109 0.014  -0.017 N13  A1JF2 22 
A1JF2 O1   O1  O 0 1 N N N N N N 18.560 -28.690 35.683 -2.089 2.453  0.106  O1   A1JF2 23 
A1JF2 O16  O2  O 0 1 N N N N N N 15.610 -27.289 30.256 1.832  -1.297 -1.634 O16  A1JF2 24 
A1JF2 H5   H1  H 0 1 N N N N N N 16.384 -32.276 37.976 -6.695 1.548  -0.975 H5   A1JF2 25 
A1JF2 H6   H2  H 0 1 N N N N N N 15.290 -34.369 37.381 -8.211 -0.353 -0.842 H6   A1JF2 26 
A1JF2 H7   H3  H 0 1 N N N N N N 15.120 -35.069 35.036 -7.449 -2.514 0.045  H7   A1JF2 27 
A1JF2 H8   H4  H 0 1 N N N N N N 16.034 -33.681 33.258 -5.153 -2.806 0.811  H8   A1JF2 28 
A1JF2 H10  H5  H 0 1 N N N N N N 17.251 -31.586 32.549 -2.879 -1.847 1.188  H10  A1JF2 29 
A1JF2 H15  H6  H 0 1 N N N N N N 16.057 -25.998 31.820 2.039  0.751  -1.457 H15  A1JF2 30 
A1JF2 H22  H7  H 0 1 N N N N N N 17.578 -24.665 26.733 6.240  1.708  0.434  H22  A1JF2 31 
A1JF2 H12B H8  H 0 0 N N N N N N 18.919 -29.770 32.078 -0.736 0.956  1.752  H12B A1JF2 32 
A1JF2 H12A H9  H 0 0 N N N N N N 19.202 -28.525 33.342 -0.859 -0.820 1.759  H12A A1JF2 33 
A1JF2 H14B H10 H 0 0 N N N N N N 18.240 -27.672 30.495 1.447  -0.982 0.984  H14B A1JF2 34 
A1JF2 H14A H11 H 0 0 N N N N N N 18.449 -26.572 31.900 1.569  0.794  0.977  H14A A1JF2 35 
A1JF2 H18  H12 H 0 1 N N N N N N 17.425 -23.944 31.611 3.679  -2.380 -0.574 H18  A1JF2 36 
A1JF2 H19  H13 H 0 1 N N N N N N 18.280 -22.169 30.130 6.040  -2.543 0.103  H19  A1JF2 37 
A1JF2 H13B H14 H 0 0 N N N N N N 16.856 -27.935 33.066 -0.257 0.805  -0.626 H13B A1JF2 38 
A1JF2 H1   H16 H 0 1 N N N N N N 18.521 -28.605 36.628 -1.609 2.515  -0.732 H1   A1JF2 39 
A1JF2 H16  H17 H 0 1 N N N N N N 15.325 -27.979 30.843 1.938  -2.135 -1.164 H16  A1JF2 40 
# 
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 
A1JF2 F21 C20  SING N N 1  
A1JF2 C22 C20  DOUB Y N 2  
A1JF2 C22 C23  SING Y N 3  
A1JF2 F24 C23  SING N N 4  
A1JF2 C20 C19  SING Y N 5  
A1JF2 C23 C17  DOUB Y N 6  
A1JF2 C19 C18  DOUB Y N 7  
A1JF2 C17 C18  SING Y N 8  
A1JF2 C17 C15  SING N N 9  
A1JF2 O16 C15  SING N N 10 
A1JF2 C15 C14  SING N N 11 
A1JF2 C14 N13  SING N N 12 
A1JF2 N13 C12  SING N N 13 
A1JF2 C12 C11  SING N N 14 
A1JF2 C10 C11  DOUB Y N 15 
A1JF2 C10 C9   SING Y N 16 
A1JF2 C11 C2   SING Y N 17 
A1JF2 C8  C9   DOUB Y N 18 
A1JF2 C8  C7   SING Y N 19 
A1JF2 C9  C4   SING Y N 20 
A1JF2 C7  C6   DOUB Y N 21 
A1JF2 C2  O1   SING N N 22 
A1JF2 C2  N3   DOUB Y N 23 
A1JF2 C4  N3   SING Y N 24 
A1JF2 C4  C5   DOUB Y N 25 
A1JF2 C6  C5   SING Y N 26 
A1JF2 C5  H5   SING N N 27 
A1JF2 C6  H6   SING N N 28 
A1JF2 C7  H7   SING N N 29 
A1JF2 C8  H8   SING N N 30 
A1JF2 C10 H10  SING N N 31 
A1JF2 C15 H15  SING N N 32 
A1JF2 C22 H22  SING N N 33 
A1JF2 C12 H12B SING N N 34 
A1JF2 C12 H12A SING N N 35 
A1JF2 C14 H14B SING N N 36 
A1JF2 C14 H14A SING N N 37 
A1JF2 C18 H18  SING N N 38 
A1JF2 C19 H19  SING N N 39 
A1JF2 N13 H13B SING N N 40 
A1JF2 O1  H1   SING N N 41 
A1JF2 O16 H16  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 
A1JF2 InChI            InChI                1.06  "InChI=1S/C18H16F2N2O2/c19-13-5-6-14(15(20)8-13)17(23)10-21-9-12-7-11-3-1-2-4-16(11)22-18(12)24/h1-8,17,21,23H,9-10H2,(H,22,24)/t17-/m0/s1" 
A1JF2 InChIKey         InChI                1.06  POJLSDJIUXVBDQ-KRWDZBQOSA-N                                                                                                                 
A1JF2 SMILES_CANONICAL CACTVS               3.385 "O[C@@H](CNCc1cc2ccccc2nc1O)c3ccc(F)cc3F"                                                                                                   
A1JF2 SMILES           CACTVS               3.385 "O[CH](CNCc1cc2ccccc2nc1O)c3ccc(F)cc3F"                                                                                                     
A1JF2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc(c(n2)O)CNC[C@@H](c3ccc(cc3F)F)O"                                                                                             
A1JF2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc(c(n2)O)CNCC(c3ccc(cc3F)F)O"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JF2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-[[[(2~{R})-2-[2,4-bis(fluoranyl)phenyl]-2-oxidanyl-ethyl]amino]methyl]quinolin-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JF2 "Create component" 2025-06-06 PDBE 
A1JF2 "Initial release"  2025-10-29 RCSB 
# 
