data_A1AOX
# 
_chem_comp.id                                    A1AOX 
_chem_comp.name                                  "N-(2-{6-ethyl-2-[(R)-[(3R)-2-hydroxy-5-oxo-3-phenylcyclopent-1-en-1-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H32 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                        492.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOX 
_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        7H61 
_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 
A1AOX C5  C1  C 0 1 Y N N N N N -26.415 23.751 5.689  -1.586 -0.283 -0.804 C5  A1AOX 1  
A1AOX C6  C2  C 0 1 Y N N N N N -25.885 23.587 4.363  -2.739 0.579  -1.074 C6  A1AOX 2  
A1AOX C7  C3  C 0 1 Y N N N N N -25.985 22.219 4.050  -2.610 1.682  -0.210 C7  A1AOX 3  
A1AOX C8  C4  C 0 1 Y N N N N N -25.559 21.715 2.830  -3.572 2.685  -0.237 C8  A1AOX 4  
A1AOX C10 C5  C 0 1 Y N N N N N -24.930 23.940 2.180  -4.760 1.499  -1.957 C10 A1AOX 5  
A1AOX C13 C6  C 0 1 N N R N N N -30.345 19.679 7.046  3.725  1.532  0.204  C13 A1AOX 6  
A1AOX C15 C7  C 0 1 N N N N N N -29.972 21.920 7.931  1.411  1.841  -0.382 C15 A1AOX 7  
A1AOX C20 C8  C 0 1 Y N N N N N -30.839 16.088 8.229  5.290  -0.320 -2.689 C20 A1AOX 8  
A1AOX C21 C9  C 0 1 Y N N N N N -30.324 16.139 9.509  6.636  -0.094 -2.466 C21 A1AOX 9  
A1AOX C22 C10 C 0 1 Y N N N N N -29.820 17.328 9.997  7.039  0.659  -1.379 C22 A1AOX 10 
A1AOX C24 C11 C 0 1 Y N N N N N -30.345 18.428 7.912  4.752  0.959  -0.738 C24 A1AOX 11 
A1AOX C26 C12 C 0 1 Y N N N N N -24.576 20.126 10.093 0.064  -0.407 4.999  C26 A1AOX 12 
A1AOX C28 C13 C 0 1 Y N N N N N -25.076 21.122 7.969  0.252  -1.516 2.886  C28 A1AOX 13 
A1AOX C1  C14 C 0 1 N N R N N N -27.365 22.122 7.462  0.412  -0.229 0.745  C1  A1AOX 14 
A1AOX C2  C15 C 0 1 N N N N N N -28.707 21.414 7.402  1.561  0.673  0.376  C2  A1AOX 15 
A1AOX C3  C16 C 0 1 Y N N N N N -26.785 22.512 6.124  -0.864 0.315  0.156  C3  A1AOX 16 
A1AOX N4  N1  N 0 1 Y N N N N N -26.534 21.573 5.143  -1.460 1.491  0.524  N4  A1AOX 17 
A1AOX C9  C17 C 0 1 Y N N N N N -25.037 22.584 1.876  -4.637 2.589  -1.106 C9  A1AOX 18 
A1AOX C11 C18 C 0 1 Y N N N N N -25.359 24.445 3.400  -3.826 0.502  -1.947 C11 A1AOX 19 
A1AOX C12 C19 C 0 1 N N N N N N -28.934 20.165 6.876  2.831  0.438  0.738  C12 A1AOX 20 
A1AOX C14 C20 C 0 1 N N N N N N -31.046 20.888 7.687  2.773  2.479  -0.551 C14 A1AOX 21 
A1AOX O16 O1  O 0 1 N N N N N N -28.090 19.315 6.297  3.246  -0.614 1.469  O16 A1AOX 22 
A1AOX O17 O2  O 0 1 N N N N N N -30.147 23.006 8.474  0.366  2.269  -0.828 O17 A1AOX 23 
A1AOX C18 C21 C 0 1 N N N N N N -24.534 22.057 0.553  -5.680 3.677  -1.133 C18 A1AOX 24 
A1AOX C19 C22 C 0 1 Y N N N N N -25.857 20.412 10.521 0.109  0.818  4.360  C19 A1AOX 25 
A1AOX C23 C23 C 0 1 Y N N N N N -29.826 18.465 9.202  6.097  1.185  -0.515 C23 A1AOX 26 
A1AOX C25 C24 C 0 1 Y N N N N N -30.844 17.223 7.432  4.348  0.211  -1.828 C25 A1AOX 27 
A1AOX C27 C25 C 0 1 Y N N N N N -24.184 20.490 8.821  0.135  -1.574 4.262  C27 A1AOX 28 
A1AOX C29 C26 C 0 1 Y N N N N N -26.367 21.427 8.391  0.285  -0.292 2.246  C29 A1AOX 29 
A1AOX C30 C27 C 0 1 Y N N N N N -26.750 21.049 9.675  0.220  0.876  2.983  C30 A1AOX 30 
A1AOX C31 C28 C 0 1 N N N N N N -23.059 21.702 0.696  -6.790 3.344  -0.134 C31 A1AOX 31 
A1AOX C32 C29 C 0 1 N N N N N N -26.455 25.081 6.395  -1.273 -1.597 -1.474 C32 A1AOX 32 
A1AOX C33 C30 C 0 1 N N N N N N -25.220 25.286 7.261  -1.931 -2.736 -0.693 C33 A1AOX 33 
A1AOX N34 N2  N 0 1 N N N N N N -25.275 26.524 8.026  -1.626 -4.013 -1.344 N34 A1AOX 34 
A1AOX C35 C31 C 0 1 N N N N N N -24.326 26.891 8.891  -2.104 -5.163 -0.828 C35 A1AOX 35 
A1AOX O36 O3  O 0 1 N N N N N N -24.229 28.050 9.291  -2.786 -5.141 0.175  O36 A1AOX 36 
A1AOX C37 C32 C 0 1 N N N N N N -23.386 25.812 9.351  -1.791 -6.477 -1.497 C37 A1AOX 37 
A1AOX H1  H1  H 0 1 N N N N N N -25.632 20.658 2.622  -3.486 3.537  0.421  H1  A1AOX 38 
A1AOX H2  H2  H 0 1 N N N N N N -24.504 24.613 1.450  -5.601 1.438  -2.632 H2  A1AOX 39 
A1AOX H3  H3  H 0 1 N N N N N N -30.796 19.461 6.067  4.214  2.059  1.023  H3  A1AOX 40 
A1AOX H4  H4  H 0 1 N N N N N N -31.240 15.161 7.847  4.975  -0.908 -3.538 H4  A1AOX 41 
A1AOX H5  H5  H 0 1 N N N N N N -30.315 15.253 10.126 7.372  -0.505 -3.141 H5  A1AOX 42 
A1AOX H6  H6  H 0 1 N N N N N N -29.420 17.373 10.999 8.090  0.835  -1.204 H6  A1AOX 43 
A1AOX H7  H7  H 0 1 N N N N N N -23.884 19.620 10.750 -0.023 -0.451 6.075  H7  A1AOX 44 
A1AOX H8  H8  H 0 1 N N N N N N -24.766 21.381 6.967  0.303  -2.428 2.310  H8  A1AOX 45 
A1AOX H9  H9  H 0 1 N N N N N N -27.581 23.079 7.960  0.595  -1.230 0.354  H9  A1AOX 46 
A1AOX H10 H10 H 0 1 N N N N N N -26.718 20.592 5.211  -1.123 2.099  1.200  H10 A1AOX 47 
A1AOX H11 H11 H 0 1 N N N N N N -25.285 25.503 3.602  -3.928 -0.344 -2.611 H11 A1AOX 48 
A1AOX H12 H12 H 0 1 N N N N N N -31.812 21.289 7.007  2.787  3.472  -0.103 H12 A1AOX 49 
A1AOX H13 H13 H 0 1 N N N N N N -31.516 20.596 8.637  3.043  2.530  -1.605 H13 A1AOX 50 
A1AOX H14 H14 H 0 1 N N N N N N -27.230 19.714 6.236  2.571  -1.247 1.751  H14 A1AOX 51 
A1AOX H15 H15 H 0 1 N N N N N N -24.656 22.828 -0.222 -5.220 4.627  -0.862 H15 A1AOX 52 
A1AOX H16 H16 H 0 1 N N N N N N -25.105 21.160 0.271  -6.103 3.750  -2.135 H16 A1AOX 53 
A1AOX H17 H17 H 0 1 N N N N N N -26.164 20.138 11.519 0.058  1.730  4.936  H17 A1AOX 54 
A1AOX H18 H18 H 0 1 N N N N N N -29.423 19.389 9.589  6.412  1.769  0.337  H18 A1AOX 55 
A1AOX H19 H19 H 0 1 N N N N N N -31.240 17.170 6.428  3.297  0.034  -2.002 H19 A1AOX 56 
A1AOX H20 H20 H 0 1 N N N N N N -23.178 20.282 8.488  0.101  -2.531 4.762  H20 A1AOX 57 
A1AOX H21 H21 H 0 1 N N N N N N -27.754 21.255 10.015 0.246  1.833  2.483  H21 A1AOX 58 
A1AOX H22 H22 H 0 1 N N N N N N -22.680 21.316 -0.262 -6.367 3.270  0.868  H22 A1AOX 59 
A1AOX H23 H23 H 0 1 N N N N N N -22.492 22.601 0.980  -7.544 4.131  -0.153 H23 A1AOX 60 
A1AOX H24 H24 H 0 1 N N N N N N -22.941 20.933 1.473  -7.249 2.394  -0.405 H24 A1AOX 61 
A1AOX H25 H25 H 0 1 N N N N N N -26.503 25.884 5.644  -1.658 -1.586 -2.493 H25 A1AOX 62 
A1AOX H26 H26 H 0 1 N N N N N N -27.350 25.121 7.033  -0.193 -1.746 -1.494 H26 A1AOX 63 
A1AOX H27 H27 H 0 1 N N N N N N -25.136 24.442 7.961  -1.546 -2.748 0.327  H27 A1AOX 64 
A1AOX H28 H28 H 0 1 N N N N N N -24.333 25.312 6.611  -3.010 -2.587 -0.672 H28 A1AOX 65 
A1AOX H29 H29 H 0 1 N N N N N N -26.061 27.128 7.897  -1.081 -4.031 -2.146 H29 A1AOX 66 
A1AOX H30 H30 H 0 1 N N N N N N -22.657 26.236 10.057 -1.172 -6.298 -2.376 H30 A1AOX 67 
A1AOX H31 H31 H 0 1 N N N N N N -23.958 25.015 9.849  -1.256 -7.121 -0.800 H31 A1AOX 68 
A1AOX H32 H32 H 0 1 N N N N N N -22.855 25.394 8.483  -2.720 -6.961 -1.799 H32 A1AOX 69 
# 
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 
A1AOX C18 C31 SING N N 1  
A1AOX C18 C9  SING N N 2  
A1AOX C9  C10 DOUB Y N 3  
A1AOX C9  C8  SING Y N 4  
A1AOX C10 C11 SING Y N 5  
A1AOX C8  C7  DOUB Y N 6  
A1AOX C11 C6  DOUB Y N 7  
A1AOX C7  C6  SING Y N 8  
A1AOX C7  N4  SING Y N 9  
A1AOX C6  C5  SING Y N 10 
A1AOX N4  C3  SING Y N 11 
A1AOX C5  C3  DOUB Y N 12 
A1AOX C5  C32 SING N N 13 
A1AOX C3  C1  SING N N 14 
A1AOX O16 C12 SING N N 15 
A1AOX C32 C33 SING N N 16 
A1AOX C12 C13 SING N N 17 
A1AOX C12 C2  DOUB N N 18 
A1AOX C13 C14 SING N N 19 
A1AOX C13 C24 SING N N 20 
A1AOX C33 N34 SING N N 21 
A1AOX C2  C1  SING N N 22 
A1AOX C2  C15 SING N N 23 
A1AOX C25 C24 DOUB Y N 24 
A1AOX C25 C20 SING Y N 25 
A1AOX C1  C29 SING N N 26 
A1AOX C14 C15 SING N N 27 
A1AOX C24 C23 SING Y N 28 
A1AOX C15 O17 DOUB N N 29 
A1AOX C28 C29 DOUB Y N 30 
A1AOX C28 C27 SING Y N 31 
A1AOX N34 C35 SING N N 32 
A1AOX C20 C21 DOUB Y N 33 
A1AOX C29 C30 SING Y N 34 
A1AOX C27 C26 DOUB Y N 35 
A1AOX C35 O36 DOUB N N 36 
A1AOX C35 C37 SING N N 37 
A1AOX C23 C22 DOUB Y N 38 
A1AOX C21 C22 SING Y N 39 
A1AOX C30 C19 DOUB Y N 40 
A1AOX C26 C19 SING Y N 41 
A1AOX C8  H1  SING N N 42 
A1AOX C10 H2  SING N N 43 
A1AOX C13 H3  SING N N 44 
A1AOX C20 H4  SING N N 45 
A1AOX C21 H5  SING N N 46 
A1AOX C22 H6  SING N N 47 
A1AOX C26 H7  SING N N 48 
A1AOX C28 H8  SING N N 49 
A1AOX C1  H9  SING N N 50 
A1AOX N4  H10 SING N N 51 
A1AOX C11 H11 SING N N 52 
A1AOX C14 H12 SING N N 53 
A1AOX C14 H13 SING N N 54 
A1AOX O16 H14 SING N N 55 
A1AOX C18 H15 SING N N 56 
A1AOX C18 H16 SING N N 57 
A1AOX C19 H17 SING N N 58 
A1AOX C23 H18 SING N N 59 
A1AOX C25 H19 SING N N 60 
A1AOX C27 H20 SING N N 61 
A1AOX C30 H21 SING N N 62 
A1AOX C31 H22 SING N N 63 
A1AOX C31 H23 SING N N 64 
A1AOX C31 H24 SING N N 65 
A1AOX C32 H25 SING N N 66 
A1AOX C32 H26 SING N N 67 
A1AOX C33 H27 SING N N 68 
A1AOX C33 H28 SING N N 69 
A1AOX N34 H29 SING N N 70 
A1AOX C37 H30 SING N N 71 
A1AOX C37 H31 SING N N 72 
A1AOX C37 H32 SING N N 73 
# 
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 
A1AOX SMILES           ACDLabs              12.01 "CC(=O)NCCc1c2ccc(cc2[NH]c1C(c1ccccc1)C1=C(O)C(CC1=O)c1ccccc1)CC"                                                                                                                                             
A1AOX InChI            InChI                1.06  "InChI=1S/C32H32N2O3/c1-3-21-14-15-24-25(16-17-33-20(2)35)31(34-27(24)18-21)29(23-12-8-5-9-13-23)30-28(36)19-26(32(30)37)22-10-6-4-7-11-22/h4-15,18,26,29,34,37H,3,16-17,19H2,1-2H3,(H,33,35)/t26-,29-/m1/s1" 
A1AOX InChIKey         InChI                1.06  SJYIALVXBLPOFM-GGXMVOPNSA-N                                                                                                                                                                                   
A1AOX SMILES_CANONICAL CACTVS               3.385 "CCc1ccc2c(CCNC(C)=O)c([nH]c2c1)[C@H](c3ccccc3)C4=C(O)[C@H](CC4=O)c5ccccc5"                                                                                                                                   
A1AOX SMILES           CACTVS               3.385 "CCc1ccc2c(CCNC(C)=O)c([nH]c2c1)[CH](c3ccccc3)C4=C(O)[CH](CC4=O)c5ccccc5"                                                                                                                                     
A1AOX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccc2c(c1)[nH]c(c2CCNC(=O)C)[C@H](c3ccccc3)C4=C([C@H](CC4=O)c5ccccc5)O"                                                                                                                                   
A1AOX SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ccc2c(c1)[nH]c(c2CCNC(=O)C)C(c3ccccc3)C4=C(C(CC4=O)c5ccccc5)O"                                                                                                                                           
# 
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 
A1AOX "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-{6-ethyl-2-[(R)-[(3R)-2-hydroxy-5-oxo-3-phenylcyclopent-1-en-1-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide"                       
A1AOX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[6-ethyl-2-[(~{R})-[(3~{R})-2-oxidanyl-5-oxidanylidene-3-phenyl-cyclopenten-1-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 
A1AOX "Create component" 2024-04-19 RCSB 
A1AOX "Initial release"  2025-03-05 RCSB 
# 
