data_A1H9E
# 
_chem_comp.id                                    A1H9E 
_chem_comp.name                                  "~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{R},3~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H34 F N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-24 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        523.554 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9E 
_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        9F2V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H9E N1   N1  N 0 1 N N N N N N 30.626 -28.867 28.374 -1.003 1.334  0.285  N1   A1H9E 1  
A1H9E N3   N2  N 0 1 N N N N N N 28.714 -26.514 30.047 2.136  -0.226 -0.866 N3   A1H9E 2  
A1H9E C4   C1  C 0 1 N N N N N N 31.150 -28.881 26.004 -3.314 1.265  0.884  C4   A1H9E 3  
A1H9E C5   C2  C 0 1 N N N N N N 30.261 -28.577 27.048 -2.277 1.053  -0.049 C5   A1H9E 4  
A1H9E C6   C3  C 0 1 N N N N N N 31.432 -28.395 23.637 -4.986 -0.273 0.168  C6   A1H9E 5  
A1H9E C7   C4  C 0 1 N N N N N N 31.342 -27.550 21.252 -6.537 -1.896 -0.641 C7   A1H9E 6  
A1H9E C8   C5  C 0 1 N N N N N N 32.403 -26.483 21.527 -6.300 -2.830 0.547  C8   A1H9E 7  
A1H9E C10  C6  C 0 1 N N N N N N 30.198 -26.960 20.410 -7.999 -1.993 -1.082 C10  A1H9E 8  
A1H9E C13  C7  C 0 1 N N N N N N 29.845 -27.051 29.703 1.060  0.129  -0.137 C13  A1H9E 9  
A1H9E C15  C8  C 0 1 N N N N N N 29.367 -31.657 30.309 0.276  4.832  -1.923 C15  A1H9E 10 
A1H9E C17  C9  C 0 1 N N R N N N 28.125 -25.257 30.461 3.103  -1.186 -0.327 C17  A1H9E 11 
A1H9E C20  C10 C 0 1 N N N N N N 28.800 -23.724 32.512 3.537  -3.596 0.065  C20  A1H9E 12 
A1H9E C21  C11 C 0 1 N N S N N N 28.336 -24.121 28.002 4.975  0.437  -0.648 C21  A1H9E 13 
A1H9E C22  C12 C 0 1 N N N N N N 27.216 -23.517 27.187 5.273  0.548  0.831  C22  A1H9E 14 
A1H9E C24  C13 C 0 1 N N N N N N 29.535 -23.199 27.643 6.338  0.696  -1.331 C24  A1H9E 15 
A1H9E O7   O1  O 0 1 N N N N N N 28.198 -22.742 32.158 4.688  -3.707 -0.303 O7   A1H9E 16 
A1H9E N4   N3  N 0 1 N N N N N N 29.658 -23.689 33.540 3.078  -4.354 1.080  N4   A1H9E 17 
A1H9E C19  C14 C 0 1 N N S N N N 28.824 -25.018 31.810 2.621  -2.610 -0.613 C19  A1H9E 18 
A1H9E O6   O2  O 0 1 N N N N N N 29.163 -25.970 32.806 1.292  -2.773 -0.114 O6   A1H9E 19 
A1H9E C18  C15 C 0 1 N N N N N N 28.160 -24.030 29.521 4.465  -0.965 -0.988 C18  A1H9E 20 
A1H9E C23  C16 C 0 1 N N N N N N 29.099 -22.232 26.550 7.330  0.291  -0.218 C23  A1H9E 21 
A1H9E N5   N4  N 0 1 N N N N N N 27.664 -22.475 26.487 6.598  0.469  1.042  N5   A1H9E 22 
A1H9E O5   O3  O 0 1 N N N N N N 26.088 -23.940 27.167 4.438  0.689  1.699  O5   A1H9E 23 
A1H9E O4   O4  O 0 1 N N N N N N 30.907 -26.525 29.598 0.891  -0.346 0.966  O4   A1H9E 24 
A1H9E C11  C17 C 0 1 N N S N N N 29.684 -28.524 29.452 0.066  1.117  -0.692 C11  A1H9E 25 
A1H9E C12  C18 C 0 1 N N N N N N 29.949 -29.236 30.780 0.772  2.444  -0.980 C12  A1H9E 26 
A1H9E C14  C19 C 0 1 N N N N N N 28.982 -30.400 30.995 -0.206 3.405  -1.658 C14  A1H9E 27 
A1H9E C16  C20 C 0 1 N N N N N N 29.531 -31.575 31.823 0.117  3.851  -3.085 C16  A1H9E 28 
A1H9E O2   O5  O 0 1 N N N N N N 29.146 -28.065 26.812 -2.535 0.614  -1.159 O2   A1H9E 29 
A1H9E C3   C21 C 0 1 N N N N N N 32.415 -29.420 26.289 -3.008 1.758  2.123  C3   A1H9E 30 
A1H9E C2   C22 C 0 1 N N N N N N 32.760 -29.651 27.616 -1.669 2.035  2.439  C2   A1H9E 31 
A1H9E F1   F1  F 0 1 N N N N N N 33.952 -30.191 27.973 -1.349 2.522  3.658  F1   A1H9E 32 
A1H9E C1   C23 C 0 1 N N N N N N 31.857 -29.361 28.624 -0.699 1.825  1.518  C1   A1H9E 33 
A1H9E N2   N5  N 0 1 N N N N N N 30.700 -28.540 24.731 -4.644 0.975  0.545  N2   A1H9E 34 
A1H9E O3   O6  O 0 1 N N N N N N 32.629 -28.605 23.561 -4.162 -1.166 0.204  O3   A1H9E 35 
A1H9E O1   O7  O 0 1 N N N N N N 30.729 -27.968 22.467 -6.240 -0.530 -0.250 O1   A1H9E 36 
A1H9E C9   C24 C 0 1 N N N N N N 31.996 -28.793 20.613 -5.627 -2.304 -1.801 C9   A1H9E 37 
A1H9E H2   H1  H 0 1 N N N N N N 27.999 -27.213 30.015 2.271  0.154  -1.748 H2   A1H9E 38 
A1H9E H83  H2  H 0 1 N N N N N N 32.866 -26.172 20.579 -6.949 -2.539 1.373  H83  A1H9E 39 
A1H9E H81  H3  H 0 1 N N N N N N 31.932 -25.613 22.008 -6.523 -3.856 0.253  H81  A1H9E 40 
A1H9E H82  H4  H 0 1 N N N N N N 33.175 -26.897 22.193 -5.259 -2.761 0.861  H82  A1H9E 41 
A1H9E H101 H5  H 0 0 N N N N N N 30.595 -26.611 19.445 -8.168 -1.328 -1.929 H101 A1H9E 42 
A1H9E H103 H6  H 0 0 N N N N N N 29.435 -27.733 20.235 -8.223 -3.019 -1.376 H103 A1H9E 43 
A1H9E H102 H7  H 0 0 N N N N N N 29.745 -26.114 20.948 -8.648 -1.702 -0.256 H102 A1H9E 44 
A1H9E H152 H8  H 0 0 N N N N N N 28.589 -32.304 29.879 -0.457 5.635  -1.838 H152 A1H9E 45 
A1H9E H151 H9  H 0 0 N N N N N N 30.258 -31.676 29.664 1.290  5.087  -1.614 H151 A1H9E 46 
A1H9E H17  H10 H 0 1 N N N N N N 27.065 -25.446 30.687 3.194  -1.043 0.750  H17  A1H9E 47 
A1H9E H21  H11 H 0 1 N N N N N N 28.539 -25.157 27.692 4.246  1.190  -0.948 H21  A1H9E 48 
A1H9E H242 H12 H 0 0 N N N N N N 29.847 -22.634 28.534 6.460  0.065  -2.211 H242 A1H9E 49 
A1H9E H241 H13 H 0 0 N N N N N N 30.376 -23.809 27.283 6.450  1.749  -1.590 H241 A1H9E 50 
A1H9E HN42 H14 H 0 0 N N N N N N 29.812 -22.833 34.034 3.685  -4.936 1.564  HN42 A1H9E 51 
A1H9E HN41 H15 H 0 0 N N N N N N 30.145 -24.519 33.813 2.141  -4.318 1.326  HN41 A1H9E 52 
A1H9E H19  H16 H 0 1 N N N N N N 29.837 -24.909 31.395 2.630  -2.786 -1.689 H19  A1H9E 53 
A1H9E HO6  H17 H 0 1 N N N N N N 29.588 -25.531 33.533 0.647  -2.169 -0.508 HO6  A1H9E 54 
A1H9E H182 H18 H 0 0 N N N N N N 27.207 -23.505 29.680 5.172  -1.708 -0.619 H182 A1H9E 55 
A1H9E H181 H19 H 0 0 N N N N N N 28.989 -23.402 29.880 4.364  -1.064 -2.069 H181 A1H9E 56 
A1H9E H231 H20 H 0 0 N N N N N N 29.587 -22.465 25.592 7.626  -0.751 -0.338 H231 A1H9E 57 
A1H9E H232 H21 H 0 0 N N N N N N 29.316 -21.190 26.828 8.207  0.937  -0.241 H232 A1H9E 58 
A1H9E H4   H22 H 0 1 N N N N N N 27.051 -21.895 25.950 7.017  0.522  1.915  H4   A1H9E 59 
A1H9E H11  H23 H 0 1 N N N N N N 28.653 -28.732 29.130 -0.359 0.724  -1.615 H11  A1H9E 60 
A1H9E H121 H24 H 0 0 N N N N N N 30.979 -29.623 30.779 1.121  2.880  -0.044 H121 A1H9E 61 
A1H9E H122 H25 H 0 0 N N N N N N 29.829 -28.515 31.602 1.623  2.267  -1.637 H122 A1H9E 62 
A1H9E H14  H26 H 0 1 N N N N N N 27.913 -30.163 31.098 -1.256 3.268  -1.398 H14  A1H9E 63 
A1H9E H161 H27 H 0 0 N N N N N N 30.534 -31.518 32.271 -0.720 4.007  -3.765 H161 A1H9E 64 
A1H9E H162 H28 H 0 0 N N N N N N 28.865 -32.147 32.486 1.026  3.459  -3.541 H162 A1H9E 65 
A1H9E H3   H29 H 0 1 N N N N N N 33.107 -29.651 25.492 -3.787 1.927  2.852  H3   A1H9E 66 
A1H9E H1   H30 H 0 1 N N N N N N 32.148 -29.537 29.649 0.329  2.048  1.764  H1   A1H9E 67 
A1H9E H5   H31 H 0 1 N N N N N N 29.717 -28.388 24.632 -5.317 1.672  0.583  H5   A1H9E 68 
A1H9E H93  H32 H 0 1 N N N N N N 32.482 -28.508 19.668 -4.585 -2.235 -1.486 H93  A1H9E 69 
A1H9E H91  H33 H 0 1 N N N N N N 32.748 -29.206 21.301 -5.850 -3.330 -2.095 H91  A1H9E 70 
A1H9E H92  H34 H 0 1 N N N N N N 31.225 -29.552 20.414 -5.796 -1.639 -2.647 H92  A1H9E 71 
# 
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 
A1H9E N1  C1   SING N N 1  
A1H9E C5  N1   SING N N 2  
A1H9E N1  C11  SING N N 3  
A1H9E C1  C2   DOUB N N 4  
A1H9E C2  C3   SING N N 5  
A1H9E F1  C2   SING N N 6  
A1H9E C3  C4   DOUB N N 7  
A1H9E C4  C5   SING N N 8  
A1H9E N2  C4   SING N N 9  
A1H9E O2  C5   DOUB N N 10 
A1H9E C6  N2   SING N N 11 
A1H9E O1  C6   SING N N 12 
A1H9E O3  C6   DOUB N N 13 
A1H9E C7  O1   SING N N 14 
A1H9E C8  C7   SING N N 15 
A1H9E C9  C7   SING N N 16 
A1H9E C10 C7   SING N N 17 
A1H9E C12 C11  SING N N 18 
A1H9E C11 C13  SING N N 19 
A1H9E C14 C12  SING N N 20 
A1H9E O4  C13  DOUB N N 21 
A1H9E C13 N3   SING N N 22 
A1H9E C14 C15  SING N N 23 
A1H9E C16 C14  SING N N 24 
A1H9E C15 C16  SING N N 25 
A1H9E N3  C17  SING N N 26 
A1H9E C18 C17  SING N N 27 
A1H9E C17 C19  SING N N 28 
A1H9E C21 C18  SING N N 29 
A1H9E C19 C20  SING N N 30 
A1H9E O6  C19  SING N N 31 
A1H9E N4  C20  SING N N 32 
A1H9E C20 O7   DOUB N N 33 
A1H9E C21 C22  SING N N 34 
A1H9E C24 C21  SING N N 35 
A1H9E C22 N5   SING N N 36 
A1H9E O5  C22  DOUB N N 37 
A1H9E N5  C23  SING N N 38 
A1H9E C23 C24  SING N N 39 
A1H9E N3  H2   SING N N 40 
A1H9E C8  H83  SING N N 41 
A1H9E C8  H81  SING N N 42 
A1H9E C8  H82  SING N N 43 
A1H9E C10 H101 SING N N 44 
A1H9E C10 H103 SING N N 45 
A1H9E C10 H102 SING N N 46 
A1H9E C15 H152 SING N N 47 
A1H9E C15 H151 SING N N 48 
A1H9E C17 H17  SING N N 49 
A1H9E C21 H21  SING N N 50 
A1H9E C24 H242 SING N N 51 
A1H9E C24 H241 SING N N 52 
A1H9E N4  HN42 SING N N 53 
A1H9E N4  HN41 SING N N 54 
A1H9E C19 H19  SING N N 55 
A1H9E O6  HO6  SING N N 56 
A1H9E C18 H182 SING N N 57 
A1H9E C18 H181 SING N N 58 
A1H9E C23 H231 SING N N 59 
A1H9E C23 H232 SING N N 60 
A1H9E N5  H4   SING N N 61 
A1H9E C11 H11  SING N N 62 
A1H9E C12 H121 SING N N 63 
A1H9E C12 H122 SING N N 64 
A1H9E C14 H14  SING N N 65 
A1H9E C16 H161 SING N N 66 
A1H9E C16 H162 SING N N 67 
A1H9E C3  H3   SING N N 68 
A1H9E C1  H1   SING N N 69 
A1H9E N2  H5   SING N N 70 
A1H9E C9  H93  SING N N 71 
A1H9E C9  H91  SING N N 72 
A1H9E C9  H92  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 
A1H9E InChI            InChI                1.06  "InChI=1S/C24H34FN5O7/c1-24(2,3)37-23(36)29-16-10-14(25)11-30(22(16)35)17(8-12-4-5-12)21(34)28-15(18(31)19(26)32)9-13-6-7-27-20(13)33/h10-13,15,17-18,31H,4-9H2,1-3H3,(H2,26,32)(H,27,33)(H,28,34)(H,29,36)/t13-,15+,17-,18-/m0/s1" 
A1H9E InChIKey         InChI                1.06  VPOIUZYOJSCRKL-DHXZDTOLSA-N                                                                                                                                                                                                         
A1H9E SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)NC1=CC(=CN([C@@H](CC2CC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@H](O)C(N)=O)C1=O)F"                                                                                                                                          
A1H9E SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)NC1=CC(=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O)F"                                                                                                                                                
A1H9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@@H](C(=O)N)O)F"                                                                                                                                         
A1H9E SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O)F"                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H9E 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{R},3~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9E "Create component" 2024-04-24 PDBE 
A1H9E "Modify PCM"       2024-09-27 PDBE 
A1H9E "Initial release"  2025-01-29 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H9E 
_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               C19 
_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      ? 
# 
