data_A1AOZ
# 
_chem_comp.id                                    A1AOZ 
_chem_comp.name                                  "(5S)-3-[(S)-[5-fluoro-3-(propan-2-yl)-1H-indol-2-yl](phenyl)methyl]-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2H-pyrrol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-19 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        406.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOZ 
_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        7H63 
_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 
A1AOZ C4  C1  C 0 1 N N N N N N -28.684 19.775 6.636  2.996  -0.269 0.079  C4  A1AOZ 1  
A1AOZ C6  C2  C 0 1 N N R N N N -27.398 21.909 7.278  0.692  0.653  0.559  C6  A1AOZ 2  
A1AOZ C7  C3  C 0 1 Y N N N N N -26.349 23.483 5.509  -1.714 0.008  0.997  C7  A1AOZ 3  
A1AOZ C10 C4  C 0 1 N N R N N N -30.059 19.208 6.850  3.549  -1.487 -0.628 C10 A1AOZ 4  
A1AOZ C13 C5  C 0 1 Y N N N N N -25.204 24.112 3.231  -4.212 -0.644 0.477  C13 A1AOZ 5  
A1AOZ C17 C6  C 0 1 N N N N N N -26.435 24.796 6.275  -1.636 -0.011 2.502  C17 A1AOZ 6  
A1AOZ C20 C7  C 0 1 Y N N N N N -24.890 22.196 1.763  -4.703 -0.716 -1.872 C20 A1AOZ 7  
A1AOZ C22 C8  C 0 1 Y N N N N N -26.735 21.005 9.553  1.146  2.240  -1.322 C22 A1AOZ 8  
A1AOZ C24 C9  C 0 1 N N N N N N -25.129 25.148 6.969  -2.626 1.004  3.076  C24 A1AOZ 9  
A1AOZ C26 C10 C 0 1 N N N N N N -29.654 18.357 9.216  4.897  -3.577 -0.386 C26 A1AOZ 10 
A1AOZ C28 C11 C 0 1 Y N N N N N -25.814 20.460 10.434 1.457  3.500  -1.800 C28 A1AOZ 11 
A1AOZ C1  C12 C 0 1 N N N N N N -28.620 21.016 7.177  1.658  -0.352 -0.014 C1  A1AOZ 12 
A1AOZ C2  C13 C 0 1 Y N N N N N -26.785 22.266 5.947  -0.712 0.291  0.149  C2  A1AOZ 13 
A1AOZ C3  C14 C 0 1 N N N N N N -29.936 21.332 7.779  1.283  -1.514 -0.723 C3  A1AOZ 14 
A1AOZ N5  N1  N 0 1 N N N N N N -30.750 20.286 7.543  2.365  -2.216 -1.107 N5  A1AOZ 15 
A1AOZ N8  N2  N 0 1 Y N N N N N -26.530 21.303 4.990  -1.155 0.203  -1.142 N8  A1AOZ 16 
A1AOZ C9  C15 C 0 1 Y N N N N N -25.789 23.280 4.189  -2.895 -0.285 0.182  C9  A1AOZ 17 
A1AOZ C11 C16 C 0 1 Y N N N N N -25.920 21.909 3.905  -2.488 -0.148 -1.157 C11 A1AOZ 18 
A1AOZ O12 O1  O 0 1 N N N N N N -30.232 22.377 8.367  0.133  -1.839 -0.955 O12 A1AOZ 19 
A1AOZ C14 C17 C 0 1 Y N N N N N -26.367 21.336 8.253  1.030  2.026  0.039  C14 A1AOZ 20 
A1AOZ O15 O2  O 0 1 N N N N N N -27.693 19.085 5.973  3.705  0.704  0.686  O15 A1AOZ 21 
A1AOZ C16 C18 C 0 1 Y N N N N N -25.477 21.366 2.704  -3.407 -0.368 -2.178 C16 A1AOZ 22 
A1AOZ C18 C19 C 0 1 N N N N N N -29.965 17.969 7.767  4.348  -2.352 0.349  C18 A1AOZ 23 
A1AOZ C19 C20 C 0 1 Y N N N N N -24.767 23.538 2.054  -5.107 -0.856 -0.549 C19 A1AOZ 24 
A1AOZ F21 F1  F 0 1 N N N N N N -24.183 24.344 1.127  -6.382 -1.202 -0.268 F21 A1AOZ 25 
A1AOZ C23 C21 C 0 1 Y N N N N N -25.059 21.078 7.850  1.222  3.072  0.922  C23 A1AOZ 26 
A1AOZ C25 C22 C 0 1 N N N N N N -26.960 25.942 5.427  -1.984 -1.410 3.013  C25 A1AOZ 27 
A1AOZ C27 C23 C 0 1 N N N N N N -31.225 17.121 7.710  5.509  -1.537 0.920  C27 A1AOZ 28 
A1AOZ C29 C24 C 0 1 Y N N N N N -24.140 20.535 8.733  1.531  4.332  0.444  C29 A1AOZ 29 
A1AOZ C30 C25 C 0 1 Y N N N N N -24.516 20.227 10.025 1.654  4.545  -0.916 C30 A1AOZ 30 
A1AOZ H32 H1  H 0 1 N N N N N N -27.744 22.854 7.722  0.766  0.649  1.647  H32 A1AOZ 31 
A1AOZ H34 H2  H 0 1 N N N N N N -30.541 18.952 5.895  4.176  -1.186 -1.467 H34 A1AOZ 32 
A1AOZ H35 H3  H 0 1 N N N N N N -25.097 25.172 3.406  -4.527 -0.755 1.504  H35 A1AOZ 33 
A1AOZ H38 H4  H 0 1 N N N N N N -27.175 24.639 7.073  -0.625 0.250  2.817  H38 A1AOZ 34 
A1AOZ H40 H5  H 0 1 N N N N N N -24.537 21.801 0.822  -5.414 -0.885 -2.668 H40 A1AOZ 35 
A1AOZ H41 H6  H 0 1 N N N N N N -27.750 21.175 9.880  0.992  1.424  -2.012 H41 A1AOZ 36 
A1AOZ H44 H7  H 0 1 N N N N N N -25.244 26.101 7.506  -3.637 0.743  2.762  H44 A1AOZ 37 
A1AOZ H43 H8  H 0 1 N N N N N N -24.868 24.354 7.684  -2.570 0.990  4.165  H43 A1AOZ 38 
A1AOZ H45 H9  H 0 1 N N N N N N -24.330 25.243 6.219  -2.378 2.001  2.712  H45 A1AOZ 39 
A1AOZ H49 H10 H 0 1 N N N N N N -29.596 17.449 9.835  5.547  -3.252 -1.199 H49 A1AOZ 40 
A1AOZ H50 H11 H 0 1 N N N N N N -28.692 18.889 9.255  5.466  -4.193 0.310  H50 A1AOZ 41 
A1AOZ H51 H12 H 0 1 N N N N N N -30.451 19.011 9.599  4.069  -4.158 -0.793 H51 A1AOZ 42 
A1AOZ H55 H13 H 0 1 N N N N N N -26.113 20.217 11.443 1.545  3.668  -2.863 H55 A1AOZ 43 
A1AOZ H31 H14 H 0 1 N N N N N N -31.713 20.253 7.811  2.364  -3.048 -1.606 H31 A1AOZ 44 
A1AOZ H33 H15 H 0 1 N N N N N N -26.749 20.330 5.068  -0.612 0.364  -1.930 H33 A1AOZ 45 
A1AOZ H36 H16 H 0 1 N N N N N N -28.023 18.236 5.704  3.203  1.422  1.096  H36 A1AOZ 46 
A1AOZ H37 H17 H 0 1 N N N N N N -25.589 20.310 2.507  -3.104 -0.265 -3.209 H37 A1AOZ 47 
A1AOZ H39 H18 H 0 1 N N N N N N -29.130 17.352 7.402  3.698  -2.677 1.161  H39 A1AOZ 48 
A1AOZ H42 H19 H 0 1 N N N N N N -24.758 21.304 6.838  1.130  2.905  1.985  H42 A1AOZ 49 
A1AOZ H46 H20 H 0 1 N N N N N N -26.999 26.859 6.033  -1.278 -2.133 2.604  H46 A1AOZ 50 
A1AOZ H48 H21 H 0 1 N N N N N N -26.291 26.099 4.568  -1.928 -1.423 4.102  H48 A1AOZ 51 
A1AOZ H47 H22 H 0 1 N N N N N N -27.970 25.698 5.066  -2.995 -1.671 2.698  H47 A1AOZ 52 
A1AOZ H54 H23 H 0 1 N N N N N N -31.114 16.253 8.376  6.159  -1.212 0.107  H54 A1AOZ 53 
A1AOZ H52 H24 H 0 1 N N N N N N -32.087 17.723 8.033  5.118  -0.664 1.443  H52 A1AOZ 54 
A1AOZ H53 H25 H 0 1 N N N N N N -31.387 16.774 6.679  6.078  -2.153 1.616  H53 A1AOZ 55 
A1AOZ H56 H26 H 0 1 N N N N N N -23.126 20.352 8.409  1.681  5.149  1.134  H56 A1AOZ 56 
A1AOZ H57 H27 H 0 1 N N N N N N -23.798 19.806 10.713 1.897  5.529  -1.289 H57 A1AOZ 57 
# 
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 
A1AOZ C1  C6  SING N N 1  
A1AOZ C1  C4  DOUB N N 2  
A1AOZ C1  C3  SING N N 3  
A1AOZ C2  C7  DOUB Y N 4  
A1AOZ C2  C6  SING N N 5  
A1AOZ C2  N8  SING Y N 6  
A1AOZ C3  O12 DOUB N N 7  
A1AOZ C3  N5  SING N N 8  
A1AOZ C4  O15 SING N N 9  
A1AOZ C4  C10 SING N N 10 
A1AOZ N5  C10 SING N N 11 
A1AOZ C6  C14 SING N N 12 
A1AOZ C7  C9  SING Y N 13 
A1AOZ C7  C17 SING N N 14 
A1AOZ N8  C11 SING Y N 15 
A1AOZ C9  C11 DOUB Y N 16 
A1AOZ C9  C13 SING Y N 17 
A1AOZ C10 C18 SING N N 18 
A1AOZ C11 C16 SING Y N 19 
A1AOZ C13 C19 DOUB Y N 20 
A1AOZ C14 C23 DOUB Y N 21 
A1AOZ C14 C22 SING Y N 22 
A1AOZ C16 C20 DOUB Y N 23 
A1AOZ C17 C25 SING N N 24 
A1AOZ C17 C24 SING N N 25 
A1AOZ C18 C26 SING N N 26 
A1AOZ C18 C27 SING N N 27 
A1AOZ C19 C20 SING Y N 28 
A1AOZ C19 F21 SING N N 29 
A1AOZ C22 C28 DOUB Y N 30 
A1AOZ C23 C29 SING Y N 31 
A1AOZ C28 C30 SING Y N 32 
A1AOZ C29 C30 DOUB Y N 33 
A1AOZ C6  H32 SING N N 34 
A1AOZ C10 H34 SING N N 35 
A1AOZ C13 H35 SING N N 36 
A1AOZ C17 H38 SING N N 37 
A1AOZ C20 H40 SING N N 38 
A1AOZ C22 H41 SING N N 39 
A1AOZ C24 H44 SING N N 40 
A1AOZ C24 H43 SING N N 41 
A1AOZ C24 H45 SING N N 42 
A1AOZ C26 H49 SING N N 43 
A1AOZ C26 H50 SING N N 44 
A1AOZ C26 H51 SING N N 45 
A1AOZ C28 H55 SING N N 46 
A1AOZ N5  H31 SING N N 47 
A1AOZ N8  H33 SING N N 48 
A1AOZ O15 H36 SING N N 49 
A1AOZ C16 H37 SING N N 50 
A1AOZ C18 H39 SING N N 51 
A1AOZ C23 H42 SING N N 52 
A1AOZ C25 H46 SING N N 53 
A1AOZ C25 H48 SING N N 54 
A1AOZ C25 H47 SING N N 55 
A1AOZ C27 H54 SING N N 56 
A1AOZ C27 H52 SING N N 57 
A1AOZ C27 H53 SING N N 58 
A1AOZ C29 H56 SING N N 59 
A1AOZ C30 H57 SING N N 60 
# 
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 
A1AOZ SMILES           ACDLabs              12.01 "OC1=C(C(c2ccccc2)c2[NH]c3ccc(F)cc3c2C(C)C)C(=O)NC1C(C)C"                                                                                                              
A1AOZ InChI            InChI                1.06  "InChI=1S/C25H27FN2O2/c1-13(2)19-17-12-16(26)10-11-18(17)27-23(19)20(15-8-6-5-7-9-15)21-24(29)22(14(3)4)28-25(21)30/h5-14,20,22,27,29H,1-4H3,(H,28,30)/t20-,22+/m0/s1" 
A1AOZ InChIKey         InChI                1.06  CWIPGGRTALBOKM-RBBKRZOGSA-N                                                                                                                                            
A1AOZ SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H]1NC(=O)C(=C1O)[C@@H](c2ccccc2)c3[nH]c4ccc(F)cc4c3C(C)C"                                                                                                     
A1AOZ SMILES           CACTVS               3.385 "CC(C)[CH]1NC(=O)C(=C1O)[CH](c2ccccc2)c3[nH]c4ccc(F)cc4c3C(C)C"                                                                                                        
A1AOZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1c2cc(ccc2[nH]c1[C@H](c3ccccc3)C4=C([C@H](NC4=O)C(C)C)O)F"                                                                                                      
A1AOZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1c2cc(ccc2[nH]c1C(c3ccccc3)C4=C(C(NC4=O)C(C)C)O)F"                                                                                                              
# 
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 
A1AOZ "SYSTEMATIC NAME" ACDLabs              12.01 "(5S)-3-[(S)-[5-fluoro-3-(propan-2-yl)-1H-indol-2-yl](phenyl)methyl]-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2H-pyrrol-2-one"      
A1AOZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-4-[(~{R})-(5-fluoranyl-3-propan-2-yl-1~{H}-indol-2-yl)-phenyl-methyl]-3-oxidanyl-2-propan-2-yl-1,2-dihydropyrrol-5-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AOZ "Create component" 2024-04-19 RCSB 
A1AOZ "Initial release"  2025-03-05 RCSB 
# 
