data_A1ID9
# 
_chem_comp.id                                    A1ID9 
_chem_comp.name                                  "(1~{R})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 Br F2 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-13 
_chem_comp.pdbx_modified_date                    2024-08-02 
_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                        506.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ID9 
_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        9FOY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1ID9 C10 C1  C  0 1 N N N N N N -15.530 -29.542 -25.227 3.862  1.396  0.421  C10 A1ID9 1  
A1ID9 C11 C2  C  0 1 N N N N N N -15.758 -29.445 -26.737 2.376  1.378  0.056  C11 A1ID9 2  
A1ID9 C12 C3  C  0 1 N N N N N N -16.770 -30.492 -27.207 1.539  1.630  1.312  C12 A1ID9 3  
A1ID9 C1  C4  C  0 1 N N N N N N -15.982 -26.267 -23.946 4.385  -3.297 -0.215 C1  A1ID9 4  
A1ID9 O1  O1  O  0 1 N N N N N N -16.496 -26.522 -22.630 5.757  -3.471 0.143  O1  A1ID9 5  
A1ID9 C2  C5  C  0 1 Y N N N N N -16.232 -27.746 -22.114 6.535  -2.361 0.157  C2  A1ID9 6  
A1ID9 C3  C6  C  0 1 Y N N N N N -16.227 -27.823 -20.695 7.888  -2.477 0.501  C3  A1ID9 7  
A1ID9 C4  C7  C  0 1 Y N N N N N -15.965 -29.026 -20.126 8.682  -1.370 0.519  C4  A1ID9 8  
A1ID9 C5  C8  C  0 1 Y N N N N N -15.710 -30.139 -20.948 8.106  -0.126 0.186  C5  A1ID9 9  
A1ID9 N1  N1  N  0 1 Y N N N N N -15.444 -31.352 -20.380 8.834  0.993  0.187  N1  A1ID9 10 
A1ID9 C6  C9  C  0 1 Y N N N N N -15.213 -32.367 -21.192 8.303  2.151  -0.122 C6  A1ID9 11 
A1ID9 C7  C10 C  0 1 Y N N N N N -15.218 -32.285 -22.592 6.958  2.270  -0.465 C7  A1ID9 12 
A1ID9 C8  C11 C  0 1 Y N N N N N -15.479 -31.082 -23.200 6.159  1.163  -0.484 C8  A1ID9 13 
A1ID9 C9  C12 C  0 1 N N R N N N -15.489 -30.975 -24.714 4.701  1.269  -0.852 C9  A1ID9 14 
A1ID9 O2  O2  O  0 1 N N N N N N -14.353 -31.661 -25.234 4.499  2.421  -1.673 O2  A1ID9 15 
A1ID9 C13 C13 C  0 1 N N N N N N -16.968 -30.468 -28.705 0.054  1.612  0.947  C13 A1ID9 16 
A1ID9 C14 C14 C  0 1 N N N N N N -15.649 -30.669 -29.416 -0.310 0.248  0.358  C14 A1ID9 17 
A1ID9 N2  N2  N  0 1 N N N N N N -15.852 -30.778 -30.872 -1.737 0.230  0.008  N2  A1ID9 18 
A1ID9 C15 C15 C  0 1 N N N N N N -15.597 -29.531 -31.616 -2.560 -0.124 1.171  C15 A1ID9 19 
A1ID9 C16 C16 C  0 1 Y N N N N N -15.735 -29.704 -33.116 -4.014 -0.132 0.775  C16 A1ID9 20 
A1ID9 C17 C17 C  0 1 Y N N N N N -16.594 -28.878 -33.831 -4.594 -1.294 0.301  C17 A1ID9 21 
A1ID9 C18 C18 C  0 1 Y N N N N N -16.717 -29.040 -35.187 -5.930 -1.303 -0.063 C18 A1ID9 22 
A1ID9 F1  F1  F  0 1 N N N N N N -17.546 -28.238 -35.878 -6.496 -2.439 -0.525 F1  A1ID9 23 
A1ID9 C19 C19 C  0 1 Y N N N N N -16.001 -30.002 -35.874 -6.684 -0.147 0.046  C19 A1ID9 24 
A1ID9 BR1 BR1 BR 0 0 N N N N N N -16.182 -30.199 -37.729 -8.509 -0.157 -0.451 BR1 A1ID9 25 
A1ID9 C20 C20 C  0 1 Y N N N N N -15.150 -30.812 -35.148 -6.102 1.017  0.521  C20 A1ID9 26 
A1ID9 F2  F2  F  0 1 N N N N N N -14.448 -31.754 -35.802 -6.837 2.145  0.628  F2  A1ID9 27 
A1ID9 C21 C21 C  0 1 Y N N N N N -15.009 -30.681 -33.789 -4.767 1.021  0.889  C21 A1ID9 28 
A1ID9 C22 C22 C  0 1 N N N N N N -14.693 -29.560 -29.031 0.526  -0.005 -0.898 C22 A1ID9 29 
A1ID9 C23 C23 C  0 1 N N N N N N -14.457 -29.562 -27.538 2.012  0.014  -0.533 C23 A1ID9 30 
A1ID9 C24 C24 C  0 1 Y N N N N N -15.734 -29.974 -22.354 6.732  -0.079 -0.152 C24 A1ID9 31 
A1ID9 N3  N3  N  0 1 Y N N N N N -16.003 -28.751 -22.915 6.003  -1.199 -0.158 N3  A1ID9 32 
A1ID9 H1  H1  H  0 1 N N N N N N -14.572 -29.058 -24.987 4.101  2.335  0.921  H1  A1ID9 33 
A1ID9 H2  H2  H  0 1 N N N N N N -16.347 -29.012 -24.716 4.083  0.562  1.087  H2  A1ID9 34 
A1ID9 H3  H3  H  0 1 N N N N N N -16.186 -28.453 -26.944 2.172  2.157  -0.679 H3  A1ID9 35 
A1ID9 H4  H4  H  0 1 N N N N N N -17.736 -30.294 -26.720 1.743  0.851  2.047  H4  A1ID9 36 
A1ID9 H5  H5  H  0 1 N N N N N N -16.409 -31.489 -26.914 1.798  2.602  1.732  H5  A1ID9 37 
A1ID9 H6  H6  H  0 1 N N N N N N -16.258 -25.248 -24.257 3.909  -2.615 0.490  H6  A1ID9 38 
A1ID9 H7  H7  H  0 1 N N N N N N -14.886 -26.364 -23.937 4.321  -2.883 -1.221 H7  A1ID9 39 
A1ID9 H8  H8  H  0 1 N N N N N N -16.408 -26.994 -24.653 3.877  -4.262 -0.186 H8  A1ID9 40 
A1ID9 H9  H9  H  0 1 N N N N N N -16.425 -26.951 -20.089 8.301  -3.443 0.751  H9  A1ID9 41 
A1ID9 H10 H10 H  0 1 N N N N N N -15.952 -29.129 -19.051 9.727  -1.443 0.782  H10 A1ID9 42 
A1ID9 H11 H11 H  0 1 N N N N N N -15.005 -33.329 -20.747 8.924  3.035  -0.110 H11 A1ID9 43 
A1ID9 H12 H12 H  0 1 N N N N N N -15.018 -33.163 -23.188 6.547  3.238  -0.714 H12 A1ID9 44 
A1ID9 H13 H13 H  0 1 N N N N N N -16.398 -31.479 -25.074 4.399  0.375  -1.399 H13 A1ID9 45 
A1ID9 H14 H14 H  0 1 N N N N N N -14.342 -32.552 -24.905 4.747  3.254  -1.250 H14 A1ID9 46 
A1ID9 H15 H15 H  0 1 N N N N N N -17.393 -29.497 -28.999 -0.543 1.792  1.842  H15 A1ID9 47 
A1ID9 H16 H16 H  0 1 N N N N N N -17.660 -31.273 -28.992 -0.150 2.391  0.213  H16 A1ID9 48 
A1ID9 H17 H17 H  0 1 N N N N N N -15.220 -31.617 -29.059 -0.107 -0.531 1.092  H17 A1ID9 49 
A1ID9 H18 H18 H  0 1 N N N N N N -16.799 -31.052 -31.036 -1.912 -0.397 -0.763 H18 A1ID9 50 
A1ID9 H20 H20 H  0 1 N N N N N N -14.574 -29.192 -31.394 -2.276 -1.113 1.530  H20 A1ID9 51 
A1ID9 H21 H21 H  0 1 N N N N N N -16.317 -28.769 -31.282 -2.404 0.609  1.963  H21 A1ID9 52 
A1ID9 H22 H22 H  0 1 N N N N N N -17.161 -28.113 -33.322 -4.005 -2.195 0.216  H22 A1ID9 53 
A1ID9 H23 H23 H  0 1 N N N N N N -14.339 -31.332 -33.246 -4.313 1.928  1.260  H23 A1ID9 54 
A1ID9 H24 H24 H  0 1 N N N N N N -13.735 -29.711 -29.550 0.268  -0.977 -1.318 H24 A1ID9 55 
A1ID9 H25 H25 H  0 1 N N N N N N -15.122 -28.592 -29.329 0.323  0.774  -1.633 H25 A1ID9 56 
A1ID9 H26 H26 H  0 1 N N N N N N -13.956 -30.501 -27.262 2.608  -0.166 -1.428 H26 A1ID9 57 
A1ID9 H27 H27 H  0 1 N N N N N N -13.808 -28.711 -27.283 2.216  -0.765 0.201  H27 A1ID9 58 
# 
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 
A1ID9 BR1 C19 SING N N 1  
A1ID9 F1  C18 SING N N 2  
A1ID9 C19 C18 DOUB Y N 3  
A1ID9 C19 C20 SING Y N 4  
A1ID9 F2  C20 SING N N 5  
A1ID9 C18 C17 SING Y N 6  
A1ID9 C20 C21 DOUB Y N 7  
A1ID9 C17 C16 DOUB Y N 8  
A1ID9 C21 C16 SING Y N 9  
A1ID9 C16 C15 SING N N 10 
A1ID9 C15 N2  SING N N 11 
A1ID9 N2  C14 SING N N 12 
A1ID9 C14 C22 SING N N 13 
A1ID9 C14 C13 SING N N 14 
A1ID9 C22 C23 SING N N 15 
A1ID9 C13 C12 SING N N 16 
A1ID9 C23 C11 SING N N 17 
A1ID9 C12 C11 SING N N 18 
A1ID9 C11 C10 SING N N 19 
A1ID9 O2  C9  SING N N 20 
A1ID9 C10 C9  SING N N 21 
A1ID9 C9  C8  SING N N 22 
A1ID9 C1  O1  SING N N 23 
A1ID9 C8  C7  DOUB Y N 24 
A1ID9 C8  C24 SING Y N 25 
A1ID9 N3  C24 DOUB Y N 26 
A1ID9 N3  C2  SING Y N 27 
A1ID9 O1  C2  SING N N 28 
A1ID9 C7  C6  SING Y N 29 
A1ID9 C24 C5  SING Y N 30 
A1ID9 C2  C3  DOUB Y N 31 
A1ID9 C6  N1  DOUB Y N 32 
A1ID9 C5  N1  SING Y N 33 
A1ID9 C5  C4  DOUB Y N 34 
A1ID9 C3  C4  SING Y N 35 
A1ID9 C10 H1  SING N N 36 
A1ID9 C10 H2  SING N N 37 
A1ID9 C11 H3  SING N N 38 
A1ID9 C12 H4  SING N N 39 
A1ID9 C12 H5  SING N N 40 
A1ID9 C1  H6  SING N N 41 
A1ID9 C1  H7  SING N N 42 
A1ID9 C1  H8  SING N N 43 
A1ID9 C3  H9  SING N N 44 
A1ID9 C4  H10 SING N N 45 
A1ID9 C6  H11 SING N N 46 
A1ID9 C7  H12 SING N N 47 
A1ID9 C9  H13 SING N N 48 
A1ID9 O2  H14 SING N N 49 
A1ID9 C13 H15 SING N N 50 
A1ID9 C13 H16 SING N N 51 
A1ID9 C14 H17 SING N N 52 
A1ID9 N2  H18 SING N N 53 
A1ID9 C15 H20 SING N N 54 
A1ID9 C15 H21 SING N N 55 
A1ID9 C17 H22 SING N N 56 
A1ID9 C21 H23 SING N N 57 
A1ID9 C22 H24 SING N N 58 
A1ID9 C22 H25 SING N N 59 
A1ID9 C23 H26 SING N N 60 
A1ID9 C23 H27 SING N N 61 
# 
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 
A1ID9 InChI            InChI                1.06  "InChI=1S/C24H26BrF2N3O2/c1-32-22-7-6-20-24(30-22)17(8-9-28-20)21(31)12-14-2-4-16(5-3-14)29-13-15-10-18(26)23(25)19(27)11-15/h6-11,14,16,21,29,31H,2-5,12-13H2,1H3/t14-,16-,21-/m1/s1" 
A1ID9 InChIKey         InChI                1.06  RCLQISQKEHCDJQ-IUSZMWJPSA-N                                                                                                                                                            
A1ID9 SMILES_CANONICAL CACTVS               3.385 "COc1ccc2nccc([C@H](O)C[C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1"                                                                                                                   
A1ID9 SMILES           CACTVS               3.385 "COc1ccc2nccc([CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1"                                                                                                                       
A1ID9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(n1)c(ccn2)[C@@H](CC3CCC(CC3)NCc4cc(c(c(c4)F)Br)F)O"                                                                                                                         
A1ID9 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc(c(c(c4)F)Br)F)O"                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1ID9 
_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        "(1~{R})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ID9 "Create component" 2024-06-13 PDBE 
A1ID9 "Initial release"  2024-08-07 RCSB 
# 
