data_A1AO1
# 
_chem_comp.id                                    A1AO1 
_chem_comp.name                                  "N-(1-{2-[(S)-[(3S)-2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobut-1-en-1-yl](phenyl)methyl]-6-methyl-1H-indol-3-yl}-2-methylpropan-2-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H36 N2 O3" 
_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                        520.661 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AO1 
_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        7H65 
_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 
A1AO1 C4  C1  C 0 1 N N S N N N -30.354 19.640 7.431  2.435  0.531  1.464  C4  A1AO1 1  
A1AO1 C5  C2  C 0 1 N N N N N N -28.898 19.811 6.910  1.713  -0.683 0.920  C5  A1AO1 2  
A1AO1 C6  C3  C 0 1 Y N N N N N -26.804 23.832 6.208  -2.411 -0.408 -0.552 C6  A1AO1 3  
A1AO1 C8  C4  C 0 1 N N R N N N -27.588 22.014 7.882  0.041  -0.046 -1.052 C8  A1AO1 4  
A1AO1 C10 C5  C 0 1 Y N N N N N -26.249 23.796 4.878  -3.211 -1.423 0.139  C10 A1AO1 5  
A1AO1 C13 C6  C 0 1 Y N N N N N -25.819 24.755 3.962  -4.577 -1.581 0.384  C13 A1AO1 6  
A1AO1 C17 C7  C 0 1 N N N N N N -27.278 25.093 10.143 -3.734 4.301  -0.161 C17 A1AO1 7  
A1AO1 C22 C8  C 0 1 Y N N N N N -30.090 18.451 9.672  4.747  -0.227 2.052  C22 A1AO1 8  
A1AO1 C24 C9  C 0 1 N N N N N N -31.467 19.752 6.360  2.075  0.860  2.914  C24 A1AO1 9  
A1AO1 C26 C10 C 0 1 Y N N N N N -25.201 23.014 2.378  -4.121 -3.615 1.557  C26 A1AO1 10 
A1AO1 C28 C11 C 0 1 Y N N N N N -31.093 16.086 8.684  5.825  1.199  -0.057 C28 A1AO1 11 
A1AO1 C1  C12 C 0 1 N N N N N N -28.754 21.060 7.676  1.066  0.201  0.025  C1  A1AO1 12 
A1AO1 C2  C13 C 0 1 Y N N N N N -27.016 22.537 6.586  -1.129 -0.796 -0.468 C2  A1AO1 13 
A1AO1 C3  C14 C 0 1 N N N N N N -30.030 20.943 8.150  1.667  1.348  0.447  C3  A1AO1 14 
A1AO1 N7  N1  N 0 1 Y N N N N N -26.626 21.681 5.573  -1.042 -1.976 0.219  N7  A1AO1 15 
A1AO1 C9  C15 C 0 1 Y N N N N N -26.150 22.441 4.514  -2.298 -2.383 0.610  C9  A1AO1 16 
A1AO1 C11 C16 C 0 1 N N N N N N -27.103 25.086 6.991  -2.931 0.832  -1.232 C11 A1AO1 17 
A1AO1 C12 C17 C 0 1 Y N N N N N -30.490 18.401 8.340  3.922  0.507  1.220  C12 A1AO1 18 
A1AO1 C14 C18 C 0 1 N N N N N N -26.041 25.572 7.998  -3.076 1.955  -0.204 C14 A1AO1 19 
A1AO1 N15 N2  N 0 1 N N N N N N -26.212 24.946 9.329  -3.535 3.175  -0.874 N15 A1AO1 20 
A1AO1 O16 O1  O 0 1 N N N N N N -28.182 19.151 6.176  1.696  -1.876 1.148  O16 A1AO1 21 
A1AO1 C18 C19 C 0 1 Y N N N N N -25.636 22.050 3.281  -2.770 -3.484 1.318  C18 A1AO1 22 
A1AO1 C19 C20 C 0 1 Y N N N N N -26.535 21.425 8.826  0.660  -0.863 -2.157 C19 A1AO1 23 
A1AO1 O20 O2  O 0 1 N N N N N N -30.842 21.580 8.933  1.603  2.650  0.107  O20 A1AO1 24 
A1AO1 O21 O3  O 0 1 N N N N N N -28.294 25.693 9.794  -3.534 4.305  1.035  O21 A1AO1 25 
A1AO1 C23 C21 C 0 1 Y N N N N N -30.991 17.195 7.856  4.461  1.220  0.166  C23 A1AO1 26 
A1AO1 C25 C22 C 0 1 Y N N N N N -25.309 24.362 2.733  -5.019 -2.670 1.080  C25 A1AO1 27 
A1AO1 C27 C23 C 0 1 Y N N N N N -30.182 17.338 10.488 6.111  -0.248 1.829  C27 A1AO1 28 
A1AO1 C29 C24 C 0 1 Y N N N N N -30.685 16.139 10.014 6.650  0.460  0.771  C29 A1AO1 29 
A1AO1 C30 C25 C 0 1 N N N N N N -24.634 25.222 7.510  -4.096 1.544  0.860  C30 A1AO1 30 
A1AO1 C31 C26 C 0 1 N N N N N N -26.152 27.084 8.163  -1.723 2.217  0.461  C31 A1AO1 31 
A1AO1 C32 C27 C 0 1 N N N N N N -27.143 24.486 11.512 -4.206 5.555  -0.851 C32 A1AO1 32 
A1AO1 C33 C28 C 0 1 Y N N N N N -25.230 21.195 8.402  1.165  -2.121 -1.887 C33 A1AO1 33 
A1AO1 C34 C29 C 0 1 Y N N N N N -26.883 21.066 10.125 0.719  -0.356 -3.441 C34 A1AO1 34 
A1AO1 C35 C30 C 0 1 N N N N N N -24.630 22.612 1.040  -4.630 -4.808 2.323  C35 A1AO1 35 
A1AO1 C36 C31 C 0 1 N N N N N N -30.806 14.937 10.923 8.137  0.437  0.527  C36 A1AO1 36 
A1AO1 C37 C32 C 0 1 Y N N N N N -24.294 20.638 9.261  1.733  -2.870 -2.900 C37 A1AO1 37 
A1AO1 C38 C33 C 0 1 Y N N N N N -25.944 20.512 10.982 1.287  -1.104 -4.455 C38 A1AO1 38 
A1AO1 C39 C34 C 0 1 Y N N N N N -24.648 20.302 10.553 1.796  -2.361 -4.184 C39 A1AO1 39 
A1AO1 H41 H1  H 0 1 N N N N N N -28.003 22.888 8.405  -0.302 0.907  -1.453 H41 A1AO1 40 
A1AO1 H44 H2  H 0 1 N N N N N N -25.883 25.804 4.209  -5.281 -0.845 0.023  H44 A1AO1 41 
A1AO1 H48 H3  H 0 1 N N N N N N -29.701 19.374 10.075 4.326  -0.781 2.878  H48 A1AO1 42 
A1AO1 H52 H4  H 0 1 N N N N N N -31.631 18.768 5.897  2.315  1.903  3.120  H52 A1AO1 43 
A1AO1 H50 H5  H 0 1 N N N N N N -32.399 20.094 6.834  1.009  0.695  3.070  H50 A1AO1 44 
A1AO1 H51 H6  H 0 1 N N N N N N -31.162 20.474 5.588  2.644  0.216  3.584  H51 A1AO1 45 
A1AO1 H55 H7  H 0 1 N N N N N N -31.496 15.165 8.289  6.246  1.753  -0.884 H55 A1AO1 46 
A1AO1 H40 H8  H 0 1 N N N N N N -26.678 20.683 5.599  -0.218 -2.452 0.407  H40 A1AO1 47 
A1AO1 H43 H9  H 0 1 N N N N N N -27.263 25.897 6.265  -2.231 1.140  -2.010 H43 A1AO1 48 
A1AO1 H42 H10 H 0 1 N N N N N N -28.032 24.909 7.553  -3.902 0.621  -1.680 H42 A1AO1 49 
A1AO1 H45 H11 H 0 1 N N N N N N -25.469 24.361 9.654  -3.695 3.171  -1.831 H45 A1AO1 50 
A1AO1 H46 H12 H 0 1 N N N N N N -25.575 21.002 3.027  -2.081 -4.233 1.679  H46 A1AO1 51 
A1AO1 H47 H13 H 0 1 N N N N N N -31.669 21.115 8.977  1.030  2.881  -0.637 H47 A1AO1 52 
A1AO1 H49 H14 H 0 1 N N N N N N -31.304 17.122 6.825  3.817  1.794  -0.484 H49 A1AO1 53 
A1AO1 H53 H15 H 0 1 N N N N N N -24.987 25.118 2.032  -6.076 -2.792 1.269  H53 A1AO1 54 
A1AO1 H54 H16 H 0 1 N N N N N N -29.855 17.406 11.515 6.756  -0.818 2.481  H54 A1AO1 55 
A1AO1 H56 H17 H 0 1 N N N N N N -23.893 25.577 8.241  -3.754 0.637  1.359  H56 A1AO1 56 
A1AO1 H57 H18 H 0 1 N N N N N N -24.546 24.131 7.398  -4.199 2.344  1.593  H57 A1AO1 57 
A1AO1 H58 H19 H 0 1 N N N N N N -24.452 25.706 6.539  -5.060 1.357  0.387  H58 A1AO1 58 
A1AO1 H61 H20 H 0 1 N N N N N N -25.395 27.432 8.881  -1.014 2.573  -0.287 H61 A1AO1 59 
A1AO1 H60 H21 H 0 1 N N N N N N -25.987 27.572 7.191  -1.840 2.971  1.239  H60 A1AO1 60 
A1AO1 H59 H22 H 0 1 N N N N N N -27.155 27.339 8.536  -1.351 1.293  0.903  H59 A1AO1 61 
A1AO1 H62 H23 H 0 1 N N N N N N -28.061 24.673 12.089 -3.344 6.134  -1.181 H62 A1AO1 62 
A1AO1 H63 H24 H 0 1 N N N N N N -26.983 23.402 11.418 -4.817 5.288  -1.713 H63 A1AO1 63 
A1AO1 H64 H25 H 0 1 N N N N N N -26.286 24.939 12.031 -4.799 6.150  -0.156 H64 A1AO1 64 
A1AO1 H65 H26 H 0 1 N N N N N N -24.943 21.453 7.393  1.116  -2.519 -0.884 H65 A1AO1 65 
A1AO1 H66 H27 H 0 1 N N N N N N -27.895 21.221 10.469 0.320  0.626  -3.653 H66 A1AO1 66 
A1AO1 H67 H28 H 0 1 N N N N N N -25.440 22.550 0.299  -4.648 -4.576 3.388  H67 A1AO1 67 
A1AO1 H68 H29 H 0 1 N N N N N N -23.893 23.362 0.716  -5.638 -5.052 1.988  H68 A1AO1 68 
A1AO1 H69 H30 H 0 1 N N N N N N -24.140 21.631 1.130  -3.973 -5.660 2.148  H69 A1AO1 69 
A1AO1 H71 H31 H 0 1 N N N N N N -31.789 14.947 11.416 8.609  1.246  1.084  H71 A1AO1 70 
A1AO1 H70 H32 H 0 1 N N N N N N -30.703 14.017 10.329 8.544  -0.518 0.859  H70 A1AO1 71 
A1AO1 H72 H33 H 0 1 N N N N N N -30.014 14.973 11.685 8.333  0.564  -0.537 H72 A1AO1 72 
A1AO1 H73 H34 H 0 1 N N N N N N -23.284 20.466 8.918  2.128  -3.853 -2.689 H73 A1AO1 73 
A1AO1 H74 H35 H 0 1 N N N N N N -26.227 20.244 11.989 1.332  -0.708 -5.458 H74 A1AO1 74 
A1AO1 H75 H36 H 0 1 N N N N N N -23.916 19.878 11.224 2.240  -2.945 -4.976 H75 A1AO1 75 
# 
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 
A1AO1 C1  C3  DOUB N N 1  
A1AO1 C1  C5  SING N N 2  
A1AO1 C1  C8  SING N N 3  
A1AO1 C2  N7  SING Y N 4  
A1AO1 C2  C6  DOUB Y N 5  
A1AO1 C2  C8  SING N N 6  
A1AO1 C3  C4  SING N N 7  
A1AO1 C3  O20 SING N N 8  
A1AO1 C4  C24 SING N N 9  
A1AO1 C4  C12 SING N N 10 
A1AO1 C4  C5  SING N N 11 
A1AO1 C5  O16 DOUB N N 12 
A1AO1 C6  C10 SING Y N 13 
A1AO1 C6  C11 SING N N 14 
A1AO1 N7  C9  SING Y N 15 
A1AO1 C8  C19 SING N N 16 
A1AO1 C9  C10 DOUB Y N 17 
A1AO1 C9  C18 SING Y N 18 
A1AO1 C10 C13 SING Y N 19 
A1AO1 C11 C14 SING N N 20 
A1AO1 C12 C22 DOUB Y N 21 
A1AO1 C12 C23 SING Y N 22 
A1AO1 C13 C25 DOUB Y N 23 
A1AO1 C14 N15 SING N N 24 
A1AO1 C14 C30 SING N N 25 
A1AO1 C14 C31 SING N N 26 
A1AO1 N15 C17 SING N N 27 
A1AO1 C17 O21 DOUB N N 28 
A1AO1 C17 C32 SING N N 29 
A1AO1 C18 C26 DOUB Y N 30 
A1AO1 C19 C34 DOUB Y N 31 
A1AO1 C19 C33 SING Y N 32 
A1AO1 C22 C27 SING Y N 33 
A1AO1 C23 C28 DOUB Y N 34 
A1AO1 C25 C26 SING Y N 35 
A1AO1 C26 C35 SING N N 36 
A1AO1 C27 C29 DOUB Y N 37 
A1AO1 C28 C29 SING Y N 38 
A1AO1 C29 C36 SING N N 39 
A1AO1 C33 C37 DOUB Y N 40 
A1AO1 C34 C38 SING Y N 41 
A1AO1 C37 C39 SING Y N 42 
A1AO1 C38 C39 DOUB Y N 43 
A1AO1 C8  H41 SING N N 44 
A1AO1 C13 H44 SING N N 45 
A1AO1 C22 H48 SING N N 46 
A1AO1 C24 H52 SING N N 47 
A1AO1 C24 H50 SING N N 48 
A1AO1 C24 H51 SING N N 49 
A1AO1 C28 H55 SING N N 50 
A1AO1 N7  H40 SING N N 51 
A1AO1 C11 H43 SING N N 52 
A1AO1 C11 H42 SING N N 53 
A1AO1 N15 H45 SING N N 54 
A1AO1 C18 H46 SING N N 55 
A1AO1 O20 H47 SING N N 56 
A1AO1 C23 H49 SING N N 57 
A1AO1 C25 H53 SING N N 58 
A1AO1 C27 H54 SING N N 59 
A1AO1 C30 H56 SING N N 60 
A1AO1 C30 H57 SING N N 61 
A1AO1 C30 H58 SING N N 62 
A1AO1 C31 H61 SING N N 63 
A1AO1 C31 H60 SING N N 64 
A1AO1 C31 H59 SING N N 65 
A1AO1 C32 H62 SING N N 66 
A1AO1 C32 H63 SING N N 67 
A1AO1 C32 H64 SING N N 68 
A1AO1 C33 H65 SING N N 69 
A1AO1 C34 H66 SING N N 70 
A1AO1 C35 H67 SING N N 71 
A1AO1 C35 H68 SING N N 72 
A1AO1 C35 H69 SING N N 73 
A1AO1 C36 H71 SING N N 74 
A1AO1 C36 H70 SING N N 75 
A1AO1 C36 H72 SING N N 76 
A1AO1 C37 H73 SING N N 77 
A1AO1 C38 H74 SING N N 78 
A1AO1 C39 H75 SING N N 79 
# 
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 
A1AO1 SMILES           ACDLabs              12.01 "Cc1ccc(cc1)C1(C)C(O)=C(C1=O)C(c1ccccc1)c1[NH]c2cc(C)ccc2c1CC(C)(C)NC(C)=O"                                                                                                                           
A1AO1 InChI            InChI                1.06  "InChI=1S/C34H36N2O3/c1-20-12-15-24(16-13-20)34(6)31(38)29(32(34)39)28(23-10-8-7-9-11-23)30-26(19-33(4,5)36-22(3)37)25-17-14-21(2)18-27(25)35-30/h7-18,28,35,38H,19H2,1-6H3,(H,36,37)/t28-,34-/m0/s1" 
A1AO1 InChIKey         InChI                1.06  BFHOZKVJAMJGSJ-GVYVVWIYSA-N                                                                                                                                                                           
A1AO1 SMILES_CANONICAL CACTVS               3.385 "CC(=O)NC(C)(C)Cc1c([nH]c2cc(C)ccc12)[C@H](c3ccccc3)C4=C(O)[C@@](C)(C4=O)c5ccc(C)cc5"                                                                                                                 
A1AO1 SMILES           CACTVS               3.385 "CC(=O)NC(C)(C)Cc1c([nH]c2cc(C)ccc12)[CH](c3ccccc3)C4=C(O)[C](C)(C4=O)c5ccc(C)cc5"                                                                                                                    
A1AO1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)[C@]2(C(=C(C2=O)[C@@H](c3ccccc3)c4c(c5ccc(cc5[nH]4)C)CC(C)(C)NC(=O)C)O)C"                                                                                                                 
A1AO1 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)C2(C(=C(C2=O)C(c3ccccc3)c4c(c5ccc(cc5[nH]4)C)CC(C)(C)NC(=O)C)O)C"                                                                                                                         
# 
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 
A1AO1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1-{2-[(S)-[(3S)-2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobut-1-en-1-yl](phenyl)methyl]-6-methyl-1H-indol-3-yl}-2-methylpropan-2-yl)acetamide"                       
A1AO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-methyl-1-[6-methyl-2-[(~{R})-[(3~{S})-3-methyl-3-(4-methylphenyl)-2-oxidanyl-4-oxidanylidene-cyclobuten-1-yl]-phenyl-methyl]-1~{H}-indol-3-yl]propan-2-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 
A1AO1 "Create component" 2024-04-19 RCSB 
A1AO1 "Initial release"  2025-03-05 RCSB 
# 
