data_A1ID8
# 
_chem_comp.id                                    A1ID8 
_chem_comp.name                                  "(1~{S})-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                     A1ID8 
_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 
A1ID8 C1  C1  C  0 1 N N N N N N -16.520 -26.365 -24.053 -4.433 3.317  0.218  C1  A1ID8 1  
A1ID8 C2  C2  C  0 1 Y N N N N N -16.282 -27.732 -22.136 -6.573 2.355  -0.155 C2  A1ID8 2  
A1ID8 C3  C3  C  0 1 Y N N N N N -16.147 -27.814 -20.722 -7.926 2.455  -0.499 C3  A1ID8 3  
A1ID8 C4  C4  C  0 1 Y N N N N N -15.846 -29.023 -20.185 -8.708 1.339  -0.517 C4  A1ID8 4  
A1ID8 C5  C5  C  0 1 Y N N N N N -15.679 -30.135 -21.031 -8.117 0.102  -0.184 C5  A1ID8 5  
A1ID8 C6  C6  C  0 1 Y N N N N N -15.229 -32.367 -21.332 -8.288 -2.177 0.124  C6  A1ID8 6  
A1ID8 C7  C7  C  0 1 Y N N N N N -15.363 -32.277 -22.725 -6.942 -2.281 0.466  C7  A1ID8 7  
A1ID8 C8  C8  C  0 1 Y N N N N N -15.665 -31.066 -23.299 -6.155 -1.165 0.486  C8  A1ID8 8  
A1ID8 C9  C9  C  0 1 N N S N N N -15.822 -30.933 -24.803 -4.696 -1.253 0.853  C9  A1ID8 9  
A1ID8 C11 C10 C  0 1 N N N N N N -15.880 -29.351 -26.796 -2.371 -1.354 -0.055 C11 A1ID8 10 
A1ID8 C13 C11 C  0 1 N N N N N N -16.837 -30.311 -28.933 -0.519 0.028  0.894  C13 A1ID8 11 
A1ID8 C14 C12 C  0 1 N N N N N N -15.436 -30.590 -29.429 0.318  -0.231 -0.360 C14 A1ID8 12 
A1ID8 C15 C13 C  0 1 N N N N N N -16.020 -29.607 -31.630 2.569  0.132  -1.174 C15 A1ID8 13 
A1ID8 C16 C14 C  0 1 Y N N N N N -15.854 -29.760 -33.128 4.023  0.138  -0.777 C16 A1ID8 14 
A1ID8 C17 C15 C  0 1 Y N N N N N -16.503 -28.894 -34.001 4.772  -1.019 -0.881 C17 A1ID8 15 
A1ID8 C18 C16 C  0 1 Y N N N N N -16.340 -29.052 -35.355 6.108  -1.015 -0.516 C18 A1ID8 16 
A1ID8 C20 C17 C  0 1 Y N N N N N -14.901 -30.896 -34.997 5.941  1.308  0.058  C20 A1ID8 17 
A1ID8 C24 C18 C  0 1 Y N N N N N -15.831 -29.962 -22.427 -6.743 0.071  0.154  C24 A1ID8 18 
A1ID8 O1  O1  O  0 1 N N N N N N -16.581 -26.505 -22.625 -5.808 3.474  -0.140 O1  A1ID8 19 
A1ID8 N1  N1  N  0 1 Y N N N N N -15.374 -31.354 -20.497 -8.833 -1.025 -0.185 N1  A1ID8 20 
A1ID8 O2  O2  O  0 1 N N N N N N -16.999 -31.621 -25.222 -4.480 -2.403 1.673  O2  A1ID8 21 
A1ID8 C10 C19 C  0 1 N N N N N N -15.856 -29.486 -25.273 -3.856 -1.371 -0.421 C10 A1ID8 22 
A1ID8 C12 C20 C  0 1 N N N N N N -16.872 -30.335 -27.422 -2.004 0.012  0.529  C12 A1ID8 23 
A1ID8 N2  N2  N  0 1 N N N N N N -15.380 -30.714 -30.896 1.745  -0.215 -0.009 N2  A1ID8 24 
A1ID8 F1  F1  F  0 1 N N N N N N -16.962 -28.211 -36.203 6.840  -2.145 -0.618 F1  A1ID8 25 
A1ID8 C19 C21 C  0 1 Y N N N N N -15.537 -30.046 -35.879 6.693  0.149  -0.046 C19 A1ID8 26 
A1ID8 BR1 BR1 BR 0 0 N N N N N N -15.321 -30.243 -37.729 8.516  0.157  0.454  BR1 A1ID8 27 
A1ID8 F2  F2  F  0 1 N N N N N N -14.123 -31.870 -35.496 6.511  2.446  0.511  F2  A1ID8 28 
A1ID8 C21 C22 C  0 1 Y N N N N N -15.047 -30.770 -33.639 4.607  1.302  -0.313 C21 A1ID8 29 
A1ID8 C22 C23 C  0 1 N N N N N N -14.500 -29.521 -28.913 -0.048 -1.597 -0.944 C22 A1ID8 30 
A1ID8 C23 C24 C  0 1 N N N N N N -14.483 -29.526 -27.401 -1.534 -1.614 -1.310 C23 A1ID8 31 
A1ID8 N3  N3  N  0 1 Y N N N N N -16.138 -28.734 -22.958 -6.027 1.200  0.160  N3  A1ID8 32 
A1ID8 H1  H1  H  0 1 N N N N N N -16.781 -25.333 -24.332 -3.937 4.287  0.190  H1  A1ID8 33 
A1ID8 H2  H2  H  0 1 N N N N N N -15.501 -26.593 -24.400 -4.365 2.902  1.224  H2  A1ID8 34 
A1ID8 H3  H3  H  0 1 N N N N N N -17.231 -27.062 -24.520 -3.950 2.641  -0.487 H3  A1ID8 35 
A1ID8 H4  H4  H  0 1 N N N N N N -16.280 -26.943 -20.097 -8.351 3.416  -0.748 H4  A1ID8 36 
A1ID8 H5  H5  H  0 1 N N N N N N -15.735 -29.131 -19.116 -9.754 1.400  -0.780 H5  A1ID8 37 
A1ID8 H6  H6  H  0 1 N N N N N N -14.990 -33.333 -20.912 -8.899 -3.068 0.113  H6  A1ID8 38 
A1ID8 H7  H7  H  0 1 N N N N N N -15.230 -33.153 -23.342 -6.520 -3.243 0.716  H7  A1ID8 39 
A1ID8 H8  H8  H  0 1 N N N N N N -14.949 -31.412 -25.271 -4.404 -0.357 1.399  H8  A1ID8 40 
A1ID8 H9  H9  H  0 1 N N N N N N -16.222 -28.334 -27.036 -2.169 -2.131 0.683  H9  A1ID8 41 
A1ID8 H10 H10 H  0 1 N N N N N N -17.157 -29.320 -29.288 -0.317 -0.748 1.632  H10 A1ID8 42 
A1ID8 H11 H11 H  0 1 N N N N N N -17.520 -31.079 -29.324 -0.258 1.001  1.310  H11 A1ID8 43 
A1ID8 H12 H12 H  0 1 N N N N N N -15.116 -31.548 -28.995 0.117  0.545  -1.098 H12 A1ID8 44 
A1ID8 H13 H13 H  0 1 N N N N N N -15.561 -28.658 -31.315 2.288  1.120  -1.537 H13 A1ID8 45 
A1ID8 H14 H14 H  0 1 N N N N N N -17.093 -29.593 -31.390 2.412  -0.604 -1.963 H14 A1ID8 46 
A1ID8 H15 H15 H  0 1 N N N N N N -17.130 -28.103 -33.617 4.316  -1.926 -1.247 H15 A1ID8 47 
A1ID8 H16 H16 H  0 1 N N N N N N -16.964 -32.522 -24.922 -4.719 -3.239 1.250  H16 A1ID8 48 
A1ID8 H17 H17 H  0 1 N N N N N N -14.962 -28.972 -24.890 -4.095 -2.305 -0.929 H17 A1ID8 49 
A1ID8 H18 H18 H  0 1 N N N N N N -16.758 -29.006 -24.865 -4.077 -0.532 -1.081 H18 A1ID8 50 
A1ID8 H19 H19 H  0 1 N N N N N N -17.887 -30.073 -27.089 -2.205 0.788  -0.209 H19 A1ID8 51 
A1ID8 H20 H20 H  0 1 N N N N N N -16.625 -31.351 -27.080 -2.600 0.197  1.422  H20 A1ID8 52 
A1ID8 H21 H21 H  0 1 N N N N N N -15.837 -31.565 -31.155 2.030  -1.099 0.385  H21 A1ID8 53 
A1ID8 H23 H23 H  0 1 N N N N N N -14.539 -31.450 -32.972 4.020  2.205  -0.233 H23 A1ID8 54 
A1ID8 H24 H24 H  0 1 N N N N N N -13.484 -29.715 -29.288 0.548  -1.782 -1.838 H24 A1ID8 55 
A1ID8 H25 H25 H  0 1 N N N N N N -14.840 -28.537 -29.269 0.153  -2.374 -0.206 H25 A1ID8 56 
A1ID8 H26 H26 H  0 1 N N N N N N -14.067 -30.484 -27.056 -1.795 -2.587 -1.726 H26 A1ID8 57 
A1ID8 H27 H27 H  0 1 N N N N N N -13.843 -28.702 -27.053 -1.735 -0.837 -2.048 H27 A1ID8 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 
A1ID8 BR1 C19 SING N N 1  
A1ID8 F1  C18 SING N N 2  
A1ID8 C19 C18 DOUB Y N 3  
A1ID8 C19 C20 SING Y N 4  
A1ID8 F2  C20 SING N N 5  
A1ID8 C18 C17 SING Y N 6  
A1ID8 C20 C21 DOUB Y N 7  
A1ID8 C17 C16 DOUB Y N 8  
A1ID8 C21 C16 SING Y N 9  
A1ID8 C16 C15 SING N N 10 
A1ID8 C15 N2  SING N N 11 
A1ID8 N2  C14 SING N N 12 
A1ID8 C14 C13 SING N N 13 
A1ID8 C14 C22 SING N N 14 
A1ID8 C13 C12 SING N N 15 
A1ID8 C22 C23 SING N N 16 
A1ID8 C12 C11 SING N N 17 
A1ID8 C23 C11 SING N N 18 
A1ID8 C11 C10 SING N N 19 
A1ID8 C10 C9  SING N N 20 
A1ID8 O2  C9  SING N N 21 
A1ID8 C9  C8  SING N N 22 
A1ID8 C1  O1  SING N N 23 
A1ID8 C8  C7  DOUB Y N 24 
A1ID8 C8  C24 SING Y N 25 
A1ID8 N3  C24 DOUB Y N 26 
A1ID8 N3  C2  SING Y N 27 
A1ID8 C7  C6  SING Y N 28 
A1ID8 O1  C2  SING N N 29 
A1ID8 C24 C5  SING Y N 30 
A1ID8 C2  C3  DOUB Y N 31 
A1ID8 C6  N1  DOUB Y N 32 
A1ID8 C5  N1  SING Y N 33 
A1ID8 C5  C4  DOUB Y N 34 
A1ID8 C3  C4  SING Y N 35 
A1ID8 C1  H1  SING N N 36 
A1ID8 C1  H2  SING N N 37 
A1ID8 C1  H3  SING N N 38 
A1ID8 C3  H4  SING N N 39 
A1ID8 C4  H5  SING N N 40 
A1ID8 C6  H6  SING N N 41 
A1ID8 C7  H7  SING N N 42 
A1ID8 C9  H8  SING N N 43 
A1ID8 C11 H9  SING N N 44 
A1ID8 C13 H10 SING N N 45 
A1ID8 C13 H11 SING N N 46 
A1ID8 C14 H12 SING N N 47 
A1ID8 C15 H13 SING N N 48 
A1ID8 C15 H14 SING N N 49 
A1ID8 C17 H15 SING N N 50 
A1ID8 O2  H16 SING N N 51 
A1ID8 C10 H17 SING N N 52 
A1ID8 C10 H18 SING N N 53 
A1ID8 C12 H19 SING N N 54 
A1ID8 C12 H20 SING N N 55 
A1ID8 N2  H21 SING N N 56 
A1ID8 C21 H23 SING N N 57 
A1ID8 C22 H24 SING N N 58 
A1ID8 C22 H25 SING N N 59 
A1ID8 C23 H26 SING N N 60 
A1ID8 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 
A1ID8 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-/m0/s1" 
A1ID8 InChIKey         InChI                1.06  RCLQISQKEHCDJQ-HTZUNMPGSA-N                                                                                                                                                            
A1ID8 SMILES_CANONICAL CACTVS               3.385 "COc1ccc2nccc([C@@H](O)C[C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1"                                                                                                                  
A1ID8 SMILES           CACTVS               3.385 "COc1ccc2nccc([CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c(F)c4)c2n1"                                                                                                                       
A1ID8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(n1)c(ccn2)[C@H](CC3CCC(CC3)NCc4cc(c(c(c4)F)Br)F)O"                                                                                                                          
A1ID8 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           A1ID8 
_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~{S})-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 
A1ID8 "Create component" 2024-06-13 PDBE 
A1ID8 "Initial release"  2024-08-07 RCSB 
# 
