data_A1AA0
# 
_chem_comp.id                                    A1AA0 
_chem_comp.name                                  "4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 F3 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         EDP-235 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-03 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        539.549 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AA0 
_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        8VDJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1AA0 C4   C1  C 0 1 N N N N N N 15.778 13.104 -1.294  -0.848 1.503  1.386  C4   A1AA0 1  
A1AA0 C5   C2  C 0 1 N N S N N N 15.475 12.809 -2.769  -0.468 0.155  0.770  C5   A1AA0 2  
A1AA0 C7   C3  C 0 1 N N N N N N 17.195 14.327 -3.775  1.306  1.271  -0.660 C7   A1AA0 3  
A1AA0 C8   C4  C 0 1 N N N N N N 17.206 11.861 -4.198  1.811  -0.701 0.678  C8   A1AA0 4  
A1AA0 C10  C5  C 0 1 Y N N N N N 18.440 11.979 -5.038  3.223  -0.561 0.294  C10  A1AA0 5  
A1AA0 C13  C6  C 0 1 Y N N N N N 21.414 13.023 -6.877  6.718  -1.465 -0.057 C13  A1AA0 6  
A1AA0 C15  C7  C 0 1 Y N N N N N 22.251 12.278 -7.676  7.712  -0.707 -0.634 C15  A1AA0 7  
A1AA0 C20  C8  C 0 1 Y N N N N N 20.031 11.137 -6.391  5.118  0.300  -0.541 C20  A1AA0 8  
A1AA0 C22  C9  C 0 1 N N N N N N 14.312 13.691 -3.250  -1.400 -0.156 -0.373 C22  A1AA0 9  
A1AA0 C26  C10 C 0 1 N N R N N N 13.255 12.658 -6.616  -4.980 -0.942 -0.442 C26  A1AA0 10 
A1AA0 C28  C11 C 0 1 N N S N N N 12.457 14.093 -4.802  -3.230 -0.819 1.210  C28  A1AA0 11 
A1AA0 C1   C12 C 0 1 N N N N N N 17.528 13.052 0.474   1.429  1.923  2.324  C1   A1AA0 12 
A1AA0 C2   C13 C 0 1 N N N N N N 16.909 12.291 -0.678  -0.047 1.720  2.671  C2   A1AA0 13 
A1AA0 C3   C14 C 0 1 N N N N N N 16.420 10.935 -0.209  -0.575 2.959  3.398  C3   A1AA0 14 
A1AA0 N6   N1  N 0 1 N N N N N N 16.650 12.980 -3.635  0.909  0.215  0.274  N6   A1AA0 15 
A1AA0 O9   O1  O 0 1 N N N N N N 16.711 10.753 -4.045  1.457  -1.644 1.360  O9   A1AA0 16 
A1AA0 C11  C15 C 0 1 Y N N N N N 19.289 13.018 -5.332  4.195  -1.486 0.514  C11  A1AA0 17 
A1AA0 C12  C16 C 0 1 Y N N N N N 20.302 12.503 -6.212  5.406  -0.970 -0.004 C12  A1AA0 18 
A1AA0 C16  C17 C 0 1 Y N N N N N 21.955 10.944 -7.825  7.424  0.546  -1.163 C16  A1AA0 19 
A1AA0 C18  C18 C 0 1 Y N N N N N 20.864 10.371 -7.202  6.137  1.046  -1.126 C18  A1AA0 20 
A1AA0 N21  N2  N 0 1 Y N N N N N 18.895 10.832 -5.659  3.773  0.529  -0.354 N21  A1AA0 21 
A1AA0 O23  O2  O 0 1 N N N N N N 14.008 14.696 -2.625  -1.038 0.021  -1.516 O23  A1AA0 22 
A1AA0 N24  N3  N 0 1 N N N N N N 13.609 13.297 -4.334  -2.636 -0.631 -0.124 N24  A1AA0 23 
A1AA0 C25  C19 C 0 1 N N N N N N 13.874 12.168 -5.236  -3.619 -1.049 -1.144 C25  A1AA0 24 
A1AA0 C27  C20 C 0 1 N N N N N N 12.005 13.401 -6.096  -4.663 -1.359 1.004  C27  A1AA0 25 
A1AA0 C29  C21 C 0 1 N N N N N N 11.367 14.217 -3.790  -2.416 -1.813 1.997  C29  A1AA0 26 
A1AA0 N30  N4  N 0 1 N N N N N N 10.775 15.355 -3.599  -1.363 -2.328 1.483  N30  A1AA0 27 
A1AA0 C31  C22 C 0 1 N N N N N N 12.903 11.488 -7.513  -6.011 -1.834 -1.069 C31  A1AA0 28 
A1AA0 O32  O3  O 0 1 N N N N N N 12.212 10.534 -7.202  -5.940 -3.036 -1.213 O32  A1AA0 29 
A1AA0 N33  N5  N 0 1 N N N N N N 13.491 11.687 -8.718  -7.032 -1.035 -1.440 N33  A1AA0 30 
A1AA0 C34  C23 C 0 1 Y N N N N N 14.215 12.868 -8.750  -6.792 0.306  -1.129 C34  A1AA0 31 
A1AA0 C35  C24 C 0 1 Y N N N N N 14.124 13.501 -7.519  -5.549 0.443  -0.515 C35  A1AA0 32 
A1AA0 C36  C25 C 0 1 Y N N N N N 14.767 14.712 -7.322  -5.096 1.681  -0.120 C36  A1AA0 33 
A1AA0 C37  C26 C 0 1 Y N N N N N 15.501 15.270 -8.357  -5.878 2.804  -0.327 C37  A1AA0 34 
A1AA0 C38  C27 C 0 1 Y N N N N N 15.593 14.628 -9.582  -7.114 2.680  -0.934 C38  A1AA0 35 
A1AA0 C39  C28 C 0 1 Y N N N N N 14.949 13.418 -9.793  -7.571 1.441  -1.335 C39  A1AA0 36 
A1AA0 F14  F1  F 0 1 N N N N N N 21.686 14.340 -6.720  7.005  -2.682 0.455  F14  A1AA0 37 
A1AA0 F17  F2  F 0 1 N N N N N N 22.741 10.159 -8.602  8.410  1.278  -1.725 F17  A1AA0 38 
A1AA0 F19  F3  F 0 1 N N N N N N 20.609 9.062  -7.378  5.870  2.266  -1.644 F19  A1AA0 39 
A1AA0 H4B  H1  H 0 1 N N N N N N 14.864 12.905 -0.715  -0.623 2.301  0.678  H4B  A1AA0 40 
A1AA0 H4A  H2  H 0 1 N N N N N N 16.042 14.169 -1.209  -1.913 1.510  1.615  H4A  A1AA0 41 
A1AA0 H5   H3  H 0 1 N N N N N N 15.145 11.762 -2.836  -0.548 -0.626 1.527  H5   A1AA0 42 
A1AA0 H7A  H4  H 0 1 N N N N N N 18.065 14.303 -4.447  1.763  2.092  -0.108 H7A  A1AA0 43 
A1AA0 H7B  H5  H 0 1 N N N N N N 16.426 14.992 -4.195  2.023  0.871  -1.377 H7B  A1AA0 44 
A1AA0 H7C  H6  H 0 1 N N N N N N 17.505 14.702 -2.788  0.426  1.635  -1.192 H7C  A1AA0 45 
A1AA0 H15  H7  H 0 1 N N N N N N 23.105 12.723 -8.165  8.722  -1.088 -0.676 H15  A1AA0 46 
A1AA0 H28  H8  H 0 1 N N N N N N 12.808 15.102 -5.062  -3.263 0.134  1.738  H28  A1AA0 47 
A1AA0 H1B  H9  H 0 1 N N N N N N 17.878 14.033 0.120   1.995  2.108  3.237  H1B  A1AA0 48 
A1AA0 H1A  H10 H 0 1 N N N N N N 16.777 13.194 1.265   1.814  1.028  1.834  H1A  A1AA0 49 
A1AA0 H1C  H11 H 0 1 N N N N N N 18.379 12.482 0.875   1.531  2.777  1.654  H1C  A1AA0 50 
A1AA0 H2   H12 H 0 1 N N N N N N 17.681 12.135 -1.446  -0.152 0.848  3.316  H2   A1AA0 51 
A1AA0 H3B  H13 H 0 1 N N N N N N 15.973 10.393 -1.055  -0.470 3.831  2.752  H3B  A1AA0 52 
A1AA0 H3C  H14 H 0 1 N N N N N N 17.267 10.358 0.190   -1.627 2.814  3.645  H3C  A1AA0 53 
A1AA0 H3A  H15 H 0 1 N N N N N N 15.665 11.070 0.580   -0.005 3.114  4.313  H3A  A1AA0 54 
A1AA0 H11  H16 H 0 1 N N N N N N 19.210 14.032 -4.970  4.066  -2.443 0.997  H11  A1AA0 55 
A1AA0 H21  H17 H 0 1 N N N N N N 18.473 9.928  -5.591  3.293  1.327  -0.626 H21  A1AA0 56 
A1AA0 H25A H18 H 0 0 N N N N N N 14.954 11.983 -5.331  -3.432 -2.077 -1.454 H25A A1AA0 57 
A1AA0 H25B H19 H 0 0 N N N N N N 13.375 11.254 -4.882  -3.582 -0.380 -2.003 H25B A1AA0 58 
A1AA0 H27A H20 H 0 0 N N N N N N 11.664 14.144 -6.832  -5.357 -0.890 1.702  H27A A1AA0 59 
A1AA0 H27B H21 H 0 0 N N N N N N 11.192 12.690 -5.889  -4.686 -2.444 1.107  H27B A1AA0 60 
A1AA0 H29  H22 H 0 1 N Y N N N N 11.069 13.354 -3.213  -2.721 -2.091 2.995  H29  A1AA0 61 
A1AA0 H30  H23 H 0 1 N N N N N N 10.067 15.296 -2.895  -0.839 -2.968 1.990  H30  A1AA0 62 
A1AA0 H33  H24 H 0 1 N N N N N N 13.412 11.057 -9.491  -7.840 -1.354 -1.873 H33  A1AA0 63 
A1AA0 H36  H25 H 0 1 N N N N N N 14.697 15.217 -6.370  -4.130 1.777  0.354  H36  A1AA0 64 
A1AA0 H37  H26 H 0 1 N N N N N N 16.006 16.213 -8.208  -5.523 3.776  -0.016 H37  A1AA0 65 
A1AA0 H38  H27 H 0 1 N N N N N N 16.171 15.074 -10.378 -7.724 3.556  -1.096 H38  A1AA0 66 
A1AA0 H39  H28 H 0 1 N N N N N N 15.017 12.915 -10.746 -8.537 1.352  -1.809 H39  A1AA0 67 
# 
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 
A1AA0 C1  C2   SING N N 1  
A1AA0 C2  C3   SING N N 2  
A1AA0 C2  C4   SING N N 3  
A1AA0 C4  C5   SING N N 4  
A1AA0 C5  N6   SING N N 5  
A1AA0 N6  C7   SING N N 6  
A1AA0 N6  C8   SING N N 7  
A1AA0 C8  O9   DOUB N N 8  
A1AA0 C8  C10  SING N N 9  
A1AA0 C10 C11  DOUB Y N 10 
A1AA0 C11 C12  SING Y N 11 
A1AA0 C12 C13  DOUB Y N 12 
A1AA0 C13 F14  SING N N 13 
A1AA0 C13 C15  SING Y N 14 
A1AA0 C15 C16  DOUB Y N 15 
A1AA0 C16 F17  SING N N 16 
A1AA0 C16 C18  SING Y N 17 
A1AA0 C18 F19  SING N N 18 
A1AA0 C18 C20  DOUB Y N 19 
A1AA0 C20 N21  SING Y N 20 
A1AA0 C5  C22  SING N N 21 
A1AA0 C22 O23  DOUB N N 22 
A1AA0 C22 N24  SING N N 23 
A1AA0 N24 C25  SING N N 24 
A1AA0 C25 C26  SING N N 25 
A1AA0 C26 C27  SING N N 26 
A1AA0 C27 C28  SING N N 27 
A1AA0 C28 C29  SING N N 28 
A1AA0 C29 N30  DOUB N N 29 
A1AA0 C26 C31  SING N N 30 
A1AA0 C31 O32  DOUB N N 31 
A1AA0 C31 N33  SING N N 32 
A1AA0 N33 C34  SING N N 33 
A1AA0 C34 C35  DOUB Y N 34 
A1AA0 C35 C36  SING Y N 35 
A1AA0 C36 C37  DOUB Y N 36 
A1AA0 C37 C38  SING Y N 37 
A1AA0 C38 C39  DOUB Y N 38 
A1AA0 N21 C10  SING Y N 39 
A1AA0 C28 N24  SING N N 40 
A1AA0 C39 C34  SING Y N 41 
A1AA0 C20 C12  SING Y N 42 
A1AA0 C35 C26  SING N N 43 
A1AA0 C4  H4B  SING N N 44 
A1AA0 C4  H4A  SING N N 45 
A1AA0 C5  H5   SING N N 46 
A1AA0 C7  H7A  SING N N 47 
A1AA0 C7  H7B  SING N N 48 
A1AA0 C7  H7C  SING N N 49 
A1AA0 C15 H15  SING N N 50 
A1AA0 C28 H28  SING N N 51 
A1AA0 C1  H1B  SING N N 52 
A1AA0 C1  H1A  SING N N 53 
A1AA0 C1  H1C  SING N N 54 
A1AA0 C2  H2   SING N N 55 
A1AA0 C3  H3B  SING N N 56 
A1AA0 C3  H3C  SING N N 57 
A1AA0 C3  H3A  SING N N 58 
A1AA0 C11 H11  SING N N 59 
A1AA0 N21 H21  SING N N 60 
A1AA0 C25 H25A SING N N 61 
A1AA0 C25 H25B SING N N 62 
A1AA0 C27 H27A SING N N 63 
A1AA0 C27 H27B SING N N 64 
A1AA0 C29 H29  SING N N 65 
A1AA0 N30 H30  SING N N 66 
A1AA0 N33 H33  SING N N 67 
A1AA0 C36 H36  SING N N 68 
A1AA0 C37 H37  SING N N 69 
A1AA0 C38 H38  SING N N 70 
A1AA0 C39 H39  SING N N 71 
# 
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 
A1AA0 SMILES           ACDLabs              12.01 "Fc1cc(F)c(F)c2[NH]c(cc12)C(=O)N(C)C(CC(C)C)C(=O)N1CC2(CC1C=N)c1ccccc1NC2=O"                                                                                                                                                          
A1AA0 InChI            InChI                1.06  "InChI=1S/C28H28F3N5O3/c1-14(2)8-22(35(3)25(37)21-9-16-18(29)10-19(30)23(31)24(16)33-21)26(38)36-13-28(11-15(36)12-32)17-6-4-5-7-20(17)34-27(28)39/h4-7,9-10,12,14-15,22,32-33H,8,11,13H2,1-3H3,(H,34,39)/b32-12+/t15-,22+,28+/m1/s1" 
A1AA0 InChIKey         InChI                1.06  HTIJRVKDMBVLCG-RAAJOXOESA-N                                                                                                                                                                                                           
A1AA0 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](N(C)C(=O)c1[nH]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C@]4(C[C@H]3C=N)C(=O)Nc5ccccc45"                                                                                                                                             
A1AA0 SMILES           CACTVS               3.385 "CC(C)C[CH](N(C)C(=O)c1[nH]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C]4(C[CH]3C=N)C(=O)Nc5ccccc45"                                                                                                                                                
A1AA0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@@H]1C[C@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c3cc4c(cc(c(c4[nH]3)F)F)F)c5ccccc5NC2=O"                                                                                                                                         
A1AA0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)N1CC2(CC1C=N)c3ccccc3NC2=O)N(C)C(=O)c4cc5c(cc(c(c5[nH]4)F)F)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 
A1AA0 "SYSTEMATIC NAME" ACDLabs              12.01 "4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide"                                          
A1AA0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4,6,7-tris(fluoranyl)-~{N}-[(2~{S})-1-[(2'~{S},3~{R})-2'-(iminomethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-~{N}-methyl-1~{H}-indole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AA0 "Create component" 2024-01-03 RCSB 
A1AA0 "Initial release"  2024-08-14 RCSB 
A1AA0 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AA0 
_pdbx_chem_comp_synonyms.name         EDP-235 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "company code name" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AA0 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C29 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
