data_A1CH5
# 
_chem_comp.id                                    A1CH5 
_chem_comp.name                                  "N-[(1S)-1-[3-(4-chlorophenyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H22 Cl 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                     2025-07-09 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        517.954 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CH5 
_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        9PGT 
_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 
A1CH5 C10  C1  C  0 1 Y N N N N N -27.688 -20.757 -29.627 -0.702 3.105  -0.709 C10  A1CH5 1  
A1CH5 C13  C2  C  0 1 Y N N N N N -29.008 -21.457 -31.981 -0.476 1.844  -3.162 C13  A1CH5 2  
A1CH5 C15  C3  C  0 1 Y N N N N N -27.717 -19.507 -25.643 3.545  -2.167 0.679  C15  A1CH5 3  
A1CH5 C17  C4  C  0 1 Y N N N N N -27.281 -21.827 -25.151 3.194  -2.660 -1.638 C17  A1CH5 4  
A1CH5 C20  C5  C  0 1 N N N N N N -32.459 -20.850 -28.837 -0.835 0.935  1.193  C20  A1CH5 5  
A1CH5 C21  C6  C  0 1 N N N N N N -33.710 -20.947 -29.712 -2.063 1.044  2.059  C21  A1CH5 6  
A1CH5 C22  C7  C  0 1 Y N N N N N -33.650 -22.223 -30.531 -3.256 0.508  1.309  C22  A1CH5 7  
A1CH5 C24  C8  C  0 1 Y N N N N N -33.948 -24.403 -31.273 -4.828 -0.908 0.422  C24  A1CH5 8  
A1CH5 C26  C9  C  0 1 Y N N N N N -34.410 -25.724 -31.286 -5.463 -2.116 0.156  C26  A1CH5 9  
A1CH5 C28  C10 C  0 1 Y N N N N N -35.564 -25.245 -29.195 -3.814 -3.277 1.469  C28  A1CH5 10 
A1CH5 C01  C11 C  0 1 Y N N N N N -31.168 -16.609 -24.981 4.986  1.096  3.289  C01  A1CH5 11 
A1CH5 C02  C12 C  0 1 Y N N N N N -30.278 -17.663 -24.765 4.860  0.145  2.291  C02  A1CH5 12 
A1CH5 C03  C13 C  0 1 Y N N N N N -30.045 -18.610 -25.771 3.729  0.191  1.472  C03  A1CH5 13 
A1CH5 C04  C14 C  0 1 Y N N N N N -30.737 -18.447 -26.988 2.778  1.185  1.690  C04  A1CH5 14 
A1CH5 C05  C15 C  0 1 Y N N N N N -31.809 -16.521 -26.214 3.998  2.052  3.442  C05  A1CH5 15 
A1CH5 C06  C16 C  0 1 Y N N N N N -29.093 -19.733 -25.547 3.543  -0.804 0.386  C06  A1CH5 16 
A1CH5 C07  C17 C  0 1 N N S N N N -30.530 -19.425 -28.152 1.552  1.251  0.816  C07  A1CH5 17 
A1CH5 C08  C18 C  0 1 N N N N N N -29.397 -18.965 -29.115 1.641  2.474  -0.098 C08  A1CH5 18 
A1CH5 C09  C19 C  0 1 Y N N N N N -28.852 -20.076 -29.997 0.477  2.473  -1.055 C09  A1CH5 19 
A1CH5 C11  C20 C  0 1 Y N N N N N -27.184 -21.780 -30.432 -1.772 3.104  -1.588 C11  A1CH5 20 
A1CH5 C12  C21 C  0 1 Y N N N N N -27.846 -22.132 -31.610 -1.659 2.473  -2.815 C12  A1CH5 21 
A1CH5 C14  C22 C  0 1 Y N N N N N -29.513 -20.432 -31.176 0.590  1.838  -2.278 C14  A1CH5 22 
A1CH5 C16  C23 C  0 1 Y N N N N N -26.814 -20.549 -25.446 3.372  -3.088 -0.334 C16  A1CH5 23 
A1CH5 C18  C24 C  0 1 Y N N N N N -28.651 -22.071 -25.055 3.197  -1.308 -1.935 C18  A1CH5 24 
A1CH5 C19  C25 C  0 1 Y N N N N N -29.551 -21.025 -25.253 3.368  -0.379 -0.929 C19  A1CH5 25 
A1CH5 C23  C26 C  0 1 Y N N N N N -32.967 -22.431 -31.717 -4.134 1.224  0.590  C23  A1CH5 26 
A1CH5 C25  C27 C  0 1 Y N N N N N -34.282 -23.485 -30.231 -3.672 -0.894 1.223  C25  A1CH5 27 
A1CH5 C27  C28 C  0 1 Y N N N N N -35.224 -26.121 -30.225 -4.958 -3.288 0.675  C27  A1CH5 28 
A1CH5 C29  C29 C  0 1 Y N N N N N -35.102 -23.931 -29.185 -3.169 -2.088 1.744  C29  A1CH5 29 
A1CH5 F01  F1  F  0 1 N N N N N N -29.651 -21.792 -33.122 -0.366 1.224  -4.357 F01  A1CH5 30 
A1CH5 F02  F2  F  0 1 N N N N N N -26.057 -22.430 -30.066 -2.927 3.718  -1.247 F02  A1CH5 31 
A1CH5 N01  N1  N  0 1 Y N N N N N -31.605 -17.419 -27.210 2.941  2.069  2.653  N01  A1CH5 32 
A1CH5 N02  N2  N  0 1 N N N N N N -31.764 -19.703 -28.888 0.358  1.357  1.658  N02  A1CH5 33 
A1CH5 N03  N3  N  0 1 Y N N N N N -33.146 -23.716 -32.155 -5.082 0.397  0.053  N03  A1CH5 34 
A1CH5 O01  O1  O  0 1 N N N N N N -32.136 -21.795 -28.124 -0.919 0.468  0.077  O01  A1CH5 35 
A1CH5 O02  O2  O  0 1 N N N N N N -36.365 -25.673 -28.173 -3.329 -4.443 1.974  O02  A1CH5 36 
A1CH5 CL01 CL1 CL 0 0 N N N N N N -26.146 -23.109 -24.907 2.979  -3.824 -2.908 CL01 A1CH5 37 
A1CH5 H10  H1  H  0 1 N N N N N N -27.176 -20.490 -28.714 -0.790 3.597  0.248  H10  A1CH5 38 
A1CH5 H13  H2  H  0 1 N N N N N N -27.351 -18.517 -25.872 3.684  -2.501 1.697  H13  A1CH5 39 
A1CH5 H17  H3  H  0 1 N N N N N N -34.605 -20.962 -29.073 -1.917 0.466  2.971  H17  A1CH5 40 
A1CH5 H18  H4  H  0 1 N N N N N N -33.755 -20.079 -30.386 -2.235 2.090  2.315  H18  A1CH5 41 
A1CH5 H20  H5  H  0 1 N N N N N N -34.148 -26.406 -32.082 -6.351 -2.136 -0.457 H20  A1CH5 42 
A1CH5 H04  H6  H  0 1 N N N N N N -31.355 -15.878 -24.208 5.845  1.089  3.944  H04  A1CH5 43 
A1CH5 H05  H7  H  0 1 N N N N N N -29.767 -17.749 -23.818 5.616  -0.612 2.149  H05  A1CH5 44 
A1CH5 H06  H8  H  0 1 N N N N N N -32.496 -15.705 -26.384 4.093  2.795  4.220  H06  A1CH5 45 
A1CH5 H07  H9  H  0 1 N N N N N N -30.192 -20.373 -27.708 1.489  0.347  0.209  H07  A1CH5 46 
A1CH5 H08  H10 H  0 1 N N N N N N -29.795 -18.171 -29.764 1.614  3.382  0.506  H08  A1CH5 47 
A1CH5 H09  H11 H  0 1 N N N N N N -28.570 -18.565 -28.511 2.574  2.440  -0.660 H09  A1CH5 48 
A1CH5 H11  H12 H  0 1 N N N N N N -27.459 -22.925 -32.232 -2.493 2.472  -3.500 H11  A1CH5 49 
A1CH5 H12  H13 H  0 1 N N N N N N -30.415 -19.914 -31.465 1.513  1.347  -2.548 H12  A1CH5 50 
A1CH5 H14  H14 H  0 1 N N N N N N -25.752 -20.366 -25.522 3.377  -4.144 -0.108 H14  A1CH5 51 
A1CH5 H15  H15 H  0 1 N N N N N N -29.012 -23.063 -24.829 3.065  -0.980 -2.955 H15  A1CH5 52 
A1CH5 H16  H16 H  0 1 N N N N N N -30.612 -21.212 -25.179 3.366  0.676  -1.161 H16  A1CH5 53 
A1CH5 H19  H17 H  0 1 N N N N N N -32.376 -21.684 -32.226 -4.098 2.295  0.454  H19  A1CH5 54 
A1CH5 H21  H18 H  0 1 N N N N N N -35.601 -27.133 -30.201 -5.455 -4.223 0.465  H21  A1CH5 55 
A1CH5 H22  H19 H  0 1 N N N N N N -35.372 -23.263 -28.380 -2.282 -2.081 2.359  H22  A1CH5 56 
A1CH5 H02  H20 H  0 1 N N N N N N -32.119 -18.978 -29.478 0.425  1.730  2.551  H02  A1CH5 57 
A1CH5 H01  H21 H  0 1 N N N N N N -32.753 -24.098 -32.991 -5.821 0.684  -0.505 H01  A1CH5 58 
A1CH5 H03  H22 H  0 1 N N N N N N -36.501 -24.962 -27.558 -3.689 -4.676 2.841  H03  A1CH5 59 
# 
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 
A1CH5 C01 C02  DOUB Y N 1  
A1CH5 C01 C05  SING Y N 2  
A1CH5 C02 C03  SING Y N 3  
A1CH5 C03 C04  DOUB Y N 4  
A1CH5 C03 C06  SING N N 5  
A1CH5 C04 N01  SING Y N 6  
A1CH5 C04 C07  SING N N 7  
A1CH5 N01 C05  DOUB Y N 8  
A1CH5 C06 C15  DOUB Y N 9  
A1CH5 C06 C19  SING Y N 10 
A1CH5 C07 N02  SING N N 11 
A1CH5 C07 C08  SING N N 12 
A1CH5 N02 C20  SING N N 13 
A1CH5 C08 C09  SING N N 14 
A1CH5 C09 C10  DOUB Y N 15 
A1CH5 C09 C14  SING Y N 16 
A1CH5 C10 C11  SING Y N 17 
A1CH5 C11 C12  DOUB Y N 18 
A1CH5 C11 F02  SING N N 19 
A1CH5 C12 C13  SING Y N 20 
A1CH5 C13 C14  DOUB Y N 21 
A1CH5 C13 F01  SING N N 22 
A1CH5 C15 C16  SING Y N 23 
A1CH5 C16 C17  DOUB Y N 24 
A1CH5 C17 C18  SING Y N 25 
A1CH5 C17 CL01 SING N N 26 
A1CH5 C18 C19  DOUB Y N 27 
A1CH5 C20 C21  SING N N 28 
A1CH5 C20 O01  DOUB N N 29 
A1CH5 C21 C22  SING N N 30 
A1CH5 C22 C23  DOUB Y N 31 
A1CH5 C22 C25  SING Y N 32 
A1CH5 C23 N03  SING Y N 33 
A1CH5 N03 C24  SING Y N 34 
A1CH5 C24 C25  DOUB Y N 35 
A1CH5 C24 C26  SING Y N 36 
A1CH5 C25 C29  SING Y N 37 
A1CH5 C26 C27  DOUB Y N 38 
A1CH5 C27 C28  SING Y N 39 
A1CH5 C28 C29  DOUB Y N 40 
A1CH5 C28 O02  SING N N 41 
A1CH5 C10 H10  SING N N 42 
A1CH5 C15 H13  SING N N 43 
A1CH5 C21 H17  SING N N 44 
A1CH5 C21 H18  SING N N 45 
A1CH5 C26 H20  SING N N 46 
A1CH5 C01 H04  SING N N 47 
A1CH5 C02 H05  SING N N 48 
A1CH5 C05 H06  SING N N 49 
A1CH5 C07 H07  SING N N 50 
A1CH5 C08 H08  SING N N 51 
A1CH5 C08 H09  SING N N 52 
A1CH5 C12 H11  SING N N 53 
A1CH5 C14 H12  SING N N 54 
A1CH5 C16 H14  SING N N 55 
A1CH5 C18 H15  SING N N 56 
A1CH5 C19 H16  SING N N 57 
A1CH5 C23 H19  SING N N 58 
A1CH5 C27 H21  SING N N 59 
A1CH5 C29 H22  SING N N 60 
A1CH5 N02 H02  SING N N 61 
A1CH5 N03 H01  SING N N 62 
A1CH5 O02 H03  SING N N 63 
# 
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 
A1CH5 SMILES           ACDLabs              14.52   "Clc1ccc(cc1)c1cccnc1C(Cc1cc(F)cc(F)c1)NC(=O)Cc1c[NH]c2ccc(O)cc21"                                                                                                                                 
A1CH5 InChI            InChI                1.06    "InChI=1S/C29H22ClF2N3O2/c30-20-5-3-18(4-6-20)24-2-1-9-33-29(24)27(12-17-10-21(31)14-22(32)11-17)35-28(37)13-19-16-34-26-8-7-23(36)15-25(19)26/h1-11,14-16,27,34,36H,12-13H2,(H,35,37)/t27-/m0/s1" 
A1CH5 InChIKey         InChI                1.06    VWDVTOLVWGUBLC-MHZLTWQESA-N                                                                                                                                                                        
A1CH5 SMILES_CANONICAL CACTVS               3.385   "Oc1ccc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c4ncccc4c5ccc(Cl)cc5)c2c1"                                                                                                                            
A1CH5 SMILES           CACTVS               3.385   "Oc1ccc2[nH]cc(CC(=O)N[CH](Cc3cc(F)cc(F)c3)c4ncccc4c5ccc(Cl)cc5)c2c1"                                                                                                                              
A1CH5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O)c5ccc(cc5)Cl"                                                                                                                         
A1CH5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(nc1)C(Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O)c5ccc(cc5)Cl"                                                                                                                             
# 
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 
A1CH5 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(1S)-1-[3-(4-chlorophenyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide"                  
A1CH5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-(4-chlorophenyl)pyridin-2-yl]ethyl]-2-(5-oxidanyl-1~{H}-indol-3-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CH5 "Create component" 2025-07-09 RCSB 
A1CH5 "Initial release"  2025-10-08 RCSB 
# 
