data_A1AOS
# 
_chem_comp.id                                    A1AOS 
_chem_comp.name                                  "N-(2-{6-fluoro-2-[(R)-[(5R)-4-hydroxy-5-methyl-2-oxo-5-phenyl-2,5-dihydrofuran-3-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H27 F N2 O4" 
_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                        498.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOS 
_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        7H6G 
_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 
A1AOS C1   C1  C 0 1 N N N N N N 15.313 -1.827 33.381 1.345  -0.958 0.559  C1   A1AOS 1  
A1AOS C2   C2  C 0 1 Y N N N N N 17.539 -1.383 32.385 -0.724 0.361  0.374  C2   A1AOS 2  
A1AOS C3   C3  C 0 1 N N N N N N 14.331 -1.593 32.475 2.167  -1.465 -0.379 C3   A1AOS 3  
A1AOS C4   C4  C 0 1 N N N N N N 14.746 -1.616 34.679 2.106  -0.345 1.576  C4   A1AOS 4  
A1AOS C5   C5  C 0 1 N N R N N N 13.036 -1.260 33.183 3.574  -1.150 0.077  C5   A1AOS 5  
A1AOS C11  C6  C 0 1 Y N N N N N 19.278 -0.061 31.652 -1.814 2.182  -0.398 C11  A1AOS 6  
A1AOS C12  C7  C 0 1 Y N N N N N 18.362 0.581  29.524 -1.296 3.813  1.306  C12  A1AOS 7  
A1AOS C13  C8  C 0 1 Y N N N N N 20.427 0.687  31.450 -2.561 3.142  -1.084 C13  A1AOS 8  
A1AOS C17  C9  C 0 1 Y N N N N N 16.742 -3.698 32.627 -0.664 -1.638 1.807  C17  A1AOS 9  
A1AOS O18  O1  O 0 1 N N N N N N 14.401 -1.655 31.172 1.807  -2.122 -1.500 O18  A1AOS 10 
A1AOS O19  O2  O 0 1 N N N N N N 20.819 -5.176 33.146 -5.543 -2.191 -1.558 O19  A1AOS 11 
A1AOS C23  C10 C 0 1 Y N N N N N 20.545 1.347  30.234 -2.669 4.406  -0.579 C23  A1AOS 12 
A1AOS C24  C11 C 0 1 N N N N N N 12.534 0.141  32.934 4.362  -2.443 0.296  C24  A1AOS 13 
A1AOS C15  C12 C 0 1 Y N N N N N 12.032 -2.347 32.877 4.269  -0.279 -0.938 C15  A1AOS 14 
A1AOS C28  C13 C 0 1 Y N N N N N 11.987 -3.540 33.584 5.238  0.618  -0.531 C28  A1AOS 15 
A1AOS C33  C14 C 0 1 Y N N N N N 11.053 -4.516 33.267 5.875  1.417  -1.463 C33  A1AOS 16 
A1AOS C36  C15 C 0 1 Y N N N N N 10.141 -4.338 32.231 5.543  1.318  -2.801 C36  A1AOS 17 
A1AOS C32  C16 C 0 1 Y N N N N N 10.184 -3.156 31.497 4.573  0.421  -3.208 C32  A1AOS 18 
A1AOS C29  C17 C 0 1 Y N N N N N 11.111 -2.168 31.833 3.940  -0.382 -2.277 C29  A1AOS 19 
A1AOS O8   O3  O 0 1 N N N N N N 13.444 -1.278 34.566 3.423  -0.444 1.315  O8   A1AOS 20 
A1AOS O14  O4  O 0 1 N N N N N N 15.277 -1.710 35.765 1.636  0.201  2.556  O14  A1AOS 21 
A1AOS C7   C18 C 0 1 N N R N N N 16.723 -2.294 33.196 -0.160 -1.028 0.524  C7   A1AOS 22 
A1AOS C30  C19 C 0 1 Y N N N N N 15.990 -4.684 33.269 -1.088 -2.954 1.826  C30  A1AOS 23 
A1AOS C35  C20 C 0 1 Y N N N N N 15.989 -5.986 32.822 -1.551 -3.514 3.002  C35  A1AOS 24 
A1AOS C37  C21 C 0 1 Y N N N N N 16.715 -6.341 31.701 -1.589 -2.758 4.159  C37  A1AOS 25 
A1AOS C34  C22 C 0 1 Y N N N N N 17.468 -5.379 31.038 -1.164 -1.443 4.140  C34  A1AOS 26 
A1AOS C31  C23 C 0 1 Y N N N N N 17.471 -4.067 31.487 -0.696 -0.885 2.965  C31  A1AOS 27 
A1AOS N6   N1  N 0 1 Y N N N N N 17.242 -0.897 31.169 -0.521 1.392  1.252  N6   A1AOS 28 
A1AOS C10  C24 C 0 1 Y N N N N N 18.245 -0.124 30.706 -1.174 2.520  0.808  C10  A1AOS 29 
A1AOS C20  C25 C 0 1 Y N N N N N 19.521 1.296  29.282 -2.039 4.746  0.613  C20  A1AOS 30 
A1AOS F25  F1  F 0 1 N N N N N N 19.634 1.929  28.100 -2.157 6.002  1.097  F25  A1AOS 31 
A1AOS C9   C26 C 0 1 Y N N N N N 18.853 -0.883 32.760 -1.496 0.773  -0.644 C9   A1AOS 32 
A1AOS C22  C27 C 0 1 N N N N N N 19.620 -1.153 34.021 -1.946 -0.055 -1.820 C22  A1AOS 33 
A1AOS C26  C28 C 0 1 N N N N N N 20.420 -2.489 33.805 -3.276 -0.735 -1.487 C26  A1AOS 34 
A1AOS N21  N2  N 0 1 N N N N N N 19.827 -3.655 34.457 -3.713 -1.540 -2.630 N21  A1AOS 35 
A1AOS C16  C29 C 0 1 N N N N N N 20.075 -4.904 34.063 -4.867 -2.233 -2.564 C16  A1AOS 36 
A1AOS C27  C30 C 0 1 N N N N N N 19.385 -5.991 34.831 -5.317 -3.061 -3.740 C27  A1AOS 37 
A1AOS H12  H1  H 0 1 N N N N N N 17.561 0.574  28.800 -0.810 4.086  2.231  H12  A1AOS 38 
A1AOS H13  H2  H 0 1 N N N N N N 21.197 0.754  32.205 -3.053 2.885  -2.011 H13  A1AOS 39 
A1AOS H1   H3  H 0 1 N N N N N N 15.288 -1.875 30.912 0.860  -2.246 -1.652 H1   A1AOS 40 
A1AOS H23  H4  H 0 1 N N N N N N 21.442 1.909  30.020 -3.247 5.148  -1.110 H23  A1AOS 41 
A1AOS H324 H5  H 0 0 N N N N N N 11.594 0.297  33.483 4.407  -3.003 -0.638 H324 A1AOS 42 
A1AOS H124 H6  H 0 0 N N N N N N 13.285 0.866  33.280 5.373  -2.201 0.624  H124 A1AOS 43 
A1AOS H224 H7  H 0 0 N N N N N N 12.357 0.281  31.857 3.867  -3.045 1.058  H224 A1AOS 44 
A1AOS H28  H8  H 0 1 N N N N N N 12.686 -3.711 34.389 5.498  0.695  0.514  H28  A1AOS 45 
A1AOS H33  H9  H 0 1 N N N N N N 11.033 -5.433 33.836 6.633  2.118  -1.145 H33  A1AOS 46 
A1AOS H36  H10 H 0 1 N N N N N N 9.414  -5.102 32.001 6.040  1.942  -3.528 H36  A1AOS 47 
A1AOS H32  H11 H 0 1 N N N N N N 9.504  -3.004 30.672 4.317  0.341  -4.254 H32  A1AOS 48 
A1AOS H29  H12 H 0 1 N N N N N N 11.120 -1.243 31.276 3.183  -1.083 -2.595 H29  A1AOS 49 
A1AOS H7   H13 H 0 1 N N N N N N 17.181 -2.347 34.195 -0.476 -1.642 -0.319 H7   A1AOS 50 
A1AOS H30  H14 H 0 1 N N N N N N 15.398 -4.420 34.133 -1.059 -3.544 0.922  H30  A1AOS 51 
A1AOS H35  H15 H 0 1 N N N N N N 15.417 -6.735 33.351 -1.883 -4.541 3.017  H35  A1AOS 52 
A1AOS H37  H16 H 0 1 N N N N N N 16.697 -7.360 31.342 -1.951 -3.196 5.078  H37  A1AOS 53 
A1AOS H34  H17 H 0 1 N N N N N N 18.052 -5.654 30.172 -1.189 -0.854 5.045  H34  A1AOS 54 
A1AOS H31  H18 H 0 1 N N N N N N 18.041 -3.321 30.953 -0.364 0.143  2.950  H31  A1AOS 55 
A1AOS HN6  H19 H 0 1 N N N N N N 16.393 -1.083 30.674 0.004  1.336  2.065  HN6  A1AOS 56 
A1AOS H222 H20 H 0 0 N N N N N N 20.316 -0.326 34.222 -2.075 0.589  -2.690 H222 A1AOS 57 
A1AOS H122 H21 H 0 0 N N N N N N 18.926 -1.262 34.867 -1.195 -0.814 -2.038 H122 A1AOS 58 
A1AOS H226 H22 H 0 0 N N N N N N 20.474 -2.688 32.724 -3.147 -1.379 -0.617 H226 A1AOS 59 
A1AOS H126 H23 H 0 0 N N N N N N 21.436 -2.351 34.203 -4.027 0.024  -1.268 H126 A1AOS 60 
A1AOS H21  H24 H 0 1 N N N N N N 19.210 -3.510 35.230 -3.172 -1.574 -3.434 H21  A1AOS 61 
A1AOS H127 H25 H 0 0 N N N N N N 19.674 -6.970 34.421 -6.264 -3.545 -3.502 H127 A1AOS 62 
A1AOS H227 H26 H 0 0 N N N N N N 19.679 -5.935 35.889 -5.446 -2.417 -4.609 H227 A1AOS 63 
A1AOS H327 H27 H 0 0 N N N N N N 18.296 -5.865 34.746 -4.565 -3.820 -3.958 H327 A1AOS 64 
# 
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 
A1AOS F25 C20  SING N N 1  
A1AOS C20 C12  DOUB Y N 2  
A1AOS C20 C23  SING Y N 3  
A1AOS C12 C10  SING Y N 4  
A1AOS C23 C13  DOUB Y N 5  
A1AOS C10 N6   SING Y N 6  
A1AOS C10 C11  DOUB Y N 7  
A1AOS C34 C31  DOUB Y N 8  
A1AOS C34 C37  SING Y N 9  
A1AOS N6  C2   SING Y N 10 
A1AOS O18 C3   SING N N 11 
A1AOS C13 C11  SING Y N 12 
A1AOS C31 C17  SING Y N 13 
A1AOS C32 C29  DOUB Y N 14 
A1AOS C32 C36  SING Y N 15 
A1AOS C11 C9   SING Y N 16 
A1AOS C37 C35  DOUB Y N 17 
A1AOS C29 C15  SING Y N 18 
A1AOS C36 C33  DOUB Y N 19 
A1AOS C2  C9   DOUB Y N 20 
A1AOS C2  C7   SING N N 21 
A1AOS C3  C5   SING N N 22 
A1AOS C3  C1   DOUB N N 23 
A1AOS C17 C7   SING N N 24 
A1AOS C17 C30  DOUB Y N 25 
A1AOS C9  C22  SING N N 26 
A1AOS C35 C30  SING Y N 27 
A1AOS C15 C5   SING N N 28 
A1AOS C15 C28  DOUB Y N 29 
A1AOS C24 C5   SING N N 30 
A1AOS O19 C16  DOUB N N 31 
A1AOS C5  O8   SING N N 32 
A1AOS C7  C1   SING N N 33 
A1AOS C33 C28  SING Y N 34 
A1AOS C1  C4   SING N N 35 
A1AOS C26 C22  SING N N 36 
A1AOS C26 N21  SING N N 37 
A1AOS C16 N21  SING N N 38 
A1AOS C16 C27  SING N N 39 
A1AOS O8  C4   SING N N 40 
A1AOS C4  O14  DOUB N N 41 
A1AOS C12 H12  SING N N 42 
A1AOS C13 H13  SING N N 43 
A1AOS O18 H1   SING N N 44 
A1AOS C23 H23  SING N N 45 
A1AOS C24 H324 SING N N 46 
A1AOS C24 H124 SING N N 47 
A1AOS C24 H224 SING N N 48 
A1AOS C28 H28  SING N N 49 
A1AOS C33 H33  SING N N 50 
A1AOS C36 H36  SING N N 51 
A1AOS C32 H32  SING N N 52 
A1AOS C29 H29  SING N N 53 
A1AOS C7  H7   SING N N 54 
A1AOS C30 H30  SING N N 55 
A1AOS C35 H35  SING N N 56 
A1AOS C37 H37  SING N N 57 
A1AOS C34 H34  SING N N 58 
A1AOS C31 H31  SING N N 59 
A1AOS N6  HN6  SING N N 60 
A1AOS C22 H222 SING N N 61 
A1AOS C22 H122 SING N N 62 
A1AOS C26 H226 SING N N 63 
A1AOS C26 H126 SING N N 64 
A1AOS N21 H21  SING N N 65 
A1AOS C27 H127 SING N N 66 
A1AOS C27 H227 SING N N 67 
A1AOS C27 H327 SING N N 68 
# 
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 
A1AOS SMILES           ACDLabs              12.01 "CC1(OC(=O)C(=C1O)C(c1ccccc1)c1[NH]c2cc(F)ccc2c1CCNC(C)=O)c1ccccc1"                                                                                                                                    
A1AOS InChI            InChI                1.06  "InChI=1S/C30H27FN2O4/c1-18(34)32-16-15-23-22-14-13-21(31)17-24(22)33-27(23)25(19-9-5-3-6-10-19)26-28(35)30(2,37-29(26)36)20-11-7-4-8-12-20/h3-14,17,25,33,35H,15-16H2,1-2H3,(H,32,34)/t25-,30-/m1/s1" 
A1AOS InChIKey         InChI                1.06  VLNFEBFEDUBDFH-FYBSXPHGSA-N                                                                                                                                                                            
A1AOS SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCCc1c([nH]c2cc(F)ccc12)[C@H](c3ccccc3)C4=C(O)[C@](C)(OC4=O)c5ccccc5"                                                                                                                           
A1AOS SMILES           CACTVS               3.385 "CC(=O)NCCc1c([nH]c2cc(F)ccc12)[CH](c3ccccc3)C4=C(O)[C](C)(OC4=O)c5ccccc5"                                                                                                                             
A1AOS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCc1c2ccc(cc2[nH]c1[C@H](c3ccccc3)C4=C([C@@](OC4=O)(C)c5ccccc5)O)F"                                                                                                                            
A1AOS SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCc1c2ccc(cc2[nH]c1C(c3ccccc3)C4=C(C(OC4=O)(C)c5ccccc5)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 
A1AOS "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-{6-fluoro-2-[(R)-[(5R)-4-hydroxy-5-methyl-2-oxo-5-phenyl-2,5-dihydrofuran-3-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide"                 
A1AOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[6-fluoranyl-2-[(~{R})-[(5~{R})-5-methyl-4-oxidanyl-2-oxidanylidene-5-phenyl-furan-3-yl]-phenyl-methyl]-1~{H}-indol-3-yl]ethyl]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 
A1AOS "Create component" 2024-04-19 RCSB 
A1AOS "Initial release"  2025-03-05 RCSB 
# 
