data_A1H9D
# 
_chem_comp.id                                    A1H9D 
_chem_comp.name                                  "~{tert}-butyl ~{N}-[4-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-3-oxidanylidene-pyrazin-2-yl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H34 N6 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                        506.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9D 
_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        9F2X 
_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 
A1H9D N1  N1  N 0 1 N N N N N N -8.554  2.399  21.797 0.906  -0.951 -0.266 N1  A1H9D 1  
A1H9D N3  N2  N 0 1 N N N N N N -8.176  1.144  18.339 4.194  0.715  -0.493 N3  A1H9D 2  
A1H9D C4  C1  C 0 1 N N N N N N -7.950  1.828  20.681 1.877  -0.140 -0.742 C4  A1H9D 3  
A1H9D C5  C2  C 0 1 N N N N N N -8.808  0.941  17.129 5.373  0.740  0.159  C5  A1H9D 4  
A1H9D C6  C3  C 0 1 N N S N N N -7.776  2.509  23.047 -0.394 -1.025 -0.938 C6  A1H9D 5  
A1H9D C7  C4  C 0 1 N N N N N N -7.793  1.165  23.744 -1.480 -0.614 0.023  C7  A1H9D 6  
A1H9D C8  C5  C 0 1 N N N N N N -8.253  3.629  23.978 -0.645 -2.459 -1.408 C8  A1H9D 7  
A1H9D C10 C6  C 0 1 N N N N N N -6.699  5.614  23.354 0.230  -4.192 -3.161 C10 A1H9D 8  
A1H9D C13 C7  C 0 1 N N R N N N -6.622  -0.035 26.693 -4.426 -1.453 1.207  C13 A1H9D 9  
A1H9D C15 C8  C 0 1 N N S N N N -6.124  -1.933 23.305 -4.317 1.820  -0.817 C15 A1H9D 10 
A1H9D C17 C9  C 0 1 N N N N N N -6.948  -3.858 22.067 -4.218 4.169  -0.340 C17 A1H9D 11 
A1H9D C20 C10 C 0 1 N N N N N N -8.085  -0.018 14.918 7.610  1.508  0.472  C20 A1H9D 12 
A1H9D C21 C11 C 0 1 N N N N N N -9.472  -0.416 14.458 8.182  0.089  0.467  C21 A1H9D 13 
A1H9D C22 C12 C 0 1 N N N N N N -7.085  -1.098 14.552 8.615  2.466  -0.172 C22 A1H9D 14 
A1H9D C1  C13 C 0 1 N N N N N N -9.859  2.802  21.739 1.154  -1.703 0.842  C1  A1H9D 15 
A1H9D C2  C14 C 0 1 N N N N N N -10.532 2.677  20.569 2.351  -1.646 1.465  C2  A1H9D 16 
A1H9D N2  N3  N 0 1 N N N N N N -9.976  2.143  19.466 3.332  -0.859 1.026  N2  A1H9D 17 
A1H9D C3  C15 C 0 1 N N N N N N -8.704  1.728  19.508 3.164  -0.105 -0.039 C3  A1H9D 18 
A1H9D O1  O1  O 0 1 N N N N N N -8.032  0.113  16.392 6.369  1.533  -0.280 O1  A1H9D 19 
A1H9D O2  O2  O 0 1 N N N N N N -8.772  0.446  23.639 -1.196 -0.292 1.158  O2  A1H9D 20 
A1H9D N4  N4  N 0 1 N N N N N N -6.736  0.770  24.441 -2.767 -0.605 -0.377 N4  A1H9D 21 
A1H9D C9  C16 C 0 1 N N N N N N -8.058  4.988  23.373 0.384  -2.832 -2.477 C9  A1H9D 22 
A1H9D C11 C17 C 0 1 N N N N N N -7.758  6.156  24.258 1.359  -3.967 -2.153 C11 A1H9D 23 
A1H9D C12 C18 C 0 1 N N S N N N -6.749  -0.452 25.226 -3.822 -0.206 0.557  C12 A1H9D 24 
A1H9D C14 C19 C 0 1 N N N N N N -5.714  -1.451 24.704 -4.913 0.554  -0.200 C14 A1H9D 25 
A1H9D C16 C20 C 0 1 N N N N N N -7.263  -2.939 23.267 -3.867 2.802  0.289  C16 A1H9D 26 
A1H9D N5  N5  N 0 1 N N N N N N -5.514  -3.664 21.867 -5.299 3.895  -1.293 N5  A1H9D 27 
A1H9D C18 C21 C 0 1 N N N N N N -5.015  -2.631 22.538 -5.374 2.584  -1.583 C18 A1H9D 28 
A1H9D O3  O3  O 0 1 N N N N N N -3.858  -2.286 22.532 -6.173 2.087  -2.348 O3  A1H9D 29 
A1H9D O4  O4  O 0 1 N N N N N N -7.578  0.979  26.904 -3.386 -2.235 1.797  O4  A1H9D 30 
A1H9D C19 C22 C 0 1 N N N N N N -6.929  -1.181 27.625 -5.409 -1.038 2.272  C19 A1H9D 31 
A1H9D N6  N6  N 0 1 N N N N N N -7.987  -1.051 28.570 -6.594 -0.502 1.923  N6  A1H9D 32 
A1H9D O5  O5  O 0 1 N N N N N N -6.343  -2.215 27.573 -5.132 -1.188 3.443  O5  A1H9D 33 
A1H9D O6  O6  O 0 1 N N N N N N -9.865  1.425  16.785 5.537  0.047  1.144  O6  A1H9D 34 
A1H9D C23 C23 C 0 1 N N N N N N -7.667  1.319  14.344 7.342  1.945  1.914  C23 A1H9D 35 
A1H9D O7  O7  O 0 1 N N N N N N -6.776  1.445  20.789 1.688  0.546  -1.732 O7  A1H9D 36 
A1H9D H3  H1  H 0 1 N N N N N N -7.225  0.839  18.393 4.063  1.268  -1.279 H3  A1H9D 37 
A1H9D H4  H2  H 0 1 N N N N N N -6.732  2.729  22.779 -0.398 -0.355 -1.797 H4  A1H9D 38 
A1H9D H6  H3  H 0 1 N N N N N N -9.323  3.484  24.187 -0.553 -3.140 -0.562 H6  A1H9D 39 
A1H9D H5  H4  H 0 1 N N N N N N -7.685  3.575  24.918 -1.648 -2.534 -1.827 H5  A1H9D 40 
A1H9D H9  H5  H 0 1 N N N N N N -5.839  5.074  23.776 -0.604 -4.821 -2.850 H9  A1H9D 41 
A1H9D H10 H6  H 0 1 N N N N N N -6.373  6.195  22.478 0.502  -4.260 -4.214 H10 A1H9D 42 
A1H9D H14 H7  H 0 1 N N N N N N -5.603  0.334  26.882 -4.940 -2.045 0.449  H14 A1H9D 43 
A1H9D H17 H8  H 0 1 N N N N N N -6.433  -1.051 22.725 -3.480 1.571  -1.469 H17 A1H9D 44 
A1H9D H20 H9  H 0 1 N N N N N N -7.175  -4.908 22.304 -4.559 4.862  0.429  H20 A1H9D 45 
A1H9D H21 H10 H 0 1 N N N N N N -7.516  -3.552 21.176 -3.352 4.579  -0.860 H21 A1H9D 46 
A1H9D H28 H11 H 0 1 N N N N N N -9.484  -0.506 13.362 9.115  0.071  1.031  H28 A1H9D 47 
A1H9D H27 H12 H 0 1 N N N N N N -9.744  -1.382 14.908 7.466  -0.592 0.926  H27 A1H9D 48 
A1H9D H29 H13 H 0 1 N N N N N N -10.196 0.351  14.770 8.373  -0.222 -0.560 H29 A1H9D 49 
A1H9D H32 H14 H 0 1 N N N N N N -7.081  -1.240 13.461 8.806  2.154  -1.199 H32 A1H9D 50 
A1H9D H31 H15 H 0 1 N N N N N N -6.081  -0.797 14.886 8.208  3.477  -0.169 H31 A1H9D 51 
A1H9D H30 H16 H 0 1 N N N N N N -7.368  -2.041 15.043 9.548  2.447  0.392  H30 A1H9D 52 
A1H9D H1  H17 H 0 1 N N N N N N -10.346 3.213  22.611 0.383  -2.353 1.229  H1  A1H9D 53 
A1H9D H2  H18 H 0 1 N N N N N N -11.555 3.020  20.520 2.518  -2.253 2.342  H2  A1H9D 54 
A1H9D H7  H19 H 0 1 N N N N N N -5.907  1.329  24.426 -2.994 -0.863 -1.284 H7  A1H9D 55 
A1H9D H8  H20 H 0 1 N N N N N N -8.690  5.209  22.500 0.757  -2.005 -3.080 H8  A1H9D 56 
A1H9D H11 H21 H 0 1 N N N N N N -7.677  6.015  25.346 1.267  -4.446 -1.178 H11 A1H9D 57 
A1H9D H12 H22 H 0 1 N N N N N N -8.212  7.136  24.048 2.374  -3.885 -2.543 H12 A1H9D 58 
A1H9D H13 H23 H 0 1 N N N N N N -7.737  -0.921 25.109 -3.400 0.437  1.329  H13 A1H9D 59 
A1H9D H16 H24 H 0 1 N N N N N N -4.730  -0.963 24.649 -5.711 0.827  0.490  H16 A1H9D 60 
A1H9D H15 H25 H 0 1 N N N N N N -5.659  -2.312 25.387 -5.316 -0.080 -0.989 H15 A1H9D 61 
A1H9D H18 H26 H 0 1 N N N N N N -7.296  -3.520 24.200 -4.431 2.640  1.208  H18 A1H9D 62 
A1H9D H19 H27 H 0 1 N N N N N N -8.225  -2.427 23.119 -2.795 2.720  0.471  H19 A1H9D 63 
A1H9D H22 H28 H 0 1 N N N N N N -4.959  -4.254 21.280 -5.885 4.572  -1.666 H22 A1H9D 64 
A1H9D H23 H29 H 0 1 N N N N N N -7.536  1.271  27.807 -2.716 -2.537 1.168  H23 A1H9D 65 
A1H9D H24 H30 H 0 1 N N N N N N -8.220  -1.818 29.168 -6.851 -0.457 0.988  H24 A1H9D 66 
A1H9D H25 H31 H 0 1 N N N N N N -8.496  -0.193 28.635 -7.192 -0.159 2.606  H25 A1H9D 67 
A1H9D H35 H32 H 0 1 N N N N N N -7.691  1.271  13.245 8.275  1.927  2.478  H35 A1H9D 68 
A1H9D H33 H33 H 0 1 N N N N N N -8.359  2.100  14.692 6.935  2.956  1.917  H33 A1H9D 69 
A1H9D H34 H34 H 0 1 N N N N N N -6.647  1.559  14.678 6.626  1.263  2.373  H34 A1H9D 70 
# 
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 
A1H9D N1  C1  SING N N 1  
A1H9D C1  C2  DOUB N N 2  
A1H9D C2  N2  SING N N 3  
A1H9D N2  C3  DOUB N N 4  
A1H9D C3  C4  SING N N 5  
A1H9D N1  C4  SING N N 6  
A1H9D C3  N3  SING N N 7  
A1H9D N3  C5  SING N N 8  
A1H9D C5  O1  SING N N 9  
A1H9D N1  C6  SING N N 10 
A1H9D C6  C7  SING N N 11 
A1H9D C6  C8  SING N N 12 
A1H9D C7  O2  DOUB N N 13 
A1H9D C7  N4  SING N N 14 
A1H9D C8  C9  SING N N 15 
A1H9D C9  C10 SING N N 16 
A1H9D C10 C11 SING N N 17 
A1H9D C9  C11 SING N N 18 
A1H9D N4  C12 SING N N 19 
A1H9D C12 C13 SING N N 20 
A1H9D C12 C14 SING N N 21 
A1H9D C14 C15 SING N N 22 
A1H9D C15 C16 SING N N 23 
A1H9D C16 C17 SING N N 24 
A1H9D C17 N5  SING N N 25 
A1H9D N5  C18 SING N N 26 
A1H9D C15 C18 SING N N 27 
A1H9D C18 O3  DOUB N N 28 
A1H9D C13 O4  SING N N 29 
A1H9D C13 C19 SING N N 30 
A1H9D C19 N6  SING N N 31 
A1H9D C19 O5  DOUB N N 32 
A1H9D O1  C20 SING N N 33 
A1H9D C5  O6  DOUB N N 34 
A1H9D C20 C21 SING N N 35 
A1H9D C20 C22 SING N N 36 
A1H9D C20 C23 SING N N 37 
A1H9D C4  O7  DOUB N N 38 
A1H9D N3  H3  SING N N 39 
A1H9D C6  H4  SING N N 40 
A1H9D C8  H6  SING N N 41 
A1H9D C8  H5  SING N N 42 
A1H9D C10 H9  SING N N 43 
A1H9D C10 H10 SING N N 44 
A1H9D C13 H14 SING N N 45 
A1H9D C15 H17 SING N N 46 
A1H9D C17 H20 SING N N 47 
A1H9D C17 H21 SING N N 48 
A1H9D C21 H28 SING N N 49 
A1H9D C21 H27 SING N N 50 
A1H9D C21 H29 SING N N 51 
A1H9D C22 H32 SING N N 52 
A1H9D C22 H31 SING N N 53 
A1H9D C22 H30 SING N N 54 
A1H9D C1  H1  SING N N 55 
A1H9D C2  H2  SING N N 56 
A1H9D N4  H7  SING N N 57 
A1H9D C9  H8  SING N N 58 
A1H9D C11 H11 SING N N 59 
A1H9D C11 H12 SING N N 60 
A1H9D C12 H13 SING N N 61 
A1H9D C14 H16 SING N N 62 
A1H9D C14 H15 SING N N 63 
A1H9D C16 H18 SING N N 64 
A1H9D C16 H19 SING N N 65 
A1H9D N5  H22 SING N N 66 
A1H9D O4  H23 SING N N 67 
A1H9D N6  H24 SING N N 68 
A1H9D N6  H25 SING N N 69 
A1H9D C23 H35 SING N N 70 
A1H9D C23 H33 SING N N 71 
A1H9D C23 H34 SING N N 72 
# 
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 
A1H9D InChI            InChI                1.06  "InChI=1S/C23H34N6O7/c1-23(2,3)36-22(35)28-18-21(34)29(9-8-25-18)15(10-12-4-5-12)20(33)27-14(16(30)17(24)31)11-13-6-7-26-19(13)32/h8-9,12-16,30H,4-7,10-11H2,1-3H3,(H2,24,31)(H,26,32)(H,27,33)(H,25,28,35)/t13-,14?,15-,16+/m0/s1" 
A1H9D InChIKey         InChI                1.06  SNPLFEOZVQERMH-HNSVSWJLSA-N                                                                                                                                                                                                         
A1H9D SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)NC1=NC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C1=O"                                                                                                                                           
A1H9D SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)NC1=NC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O"                                                                                                                                                   
A1H9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC1=NC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)N)O"                                                                                                                                            
A1H9D SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC1=NC=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O"                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1H9D 
_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}-[4-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-3-oxidanylidene-pyrazin-2-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 
A1H9D "Create component" 2024-04-24 PDBE 
A1H9D "Modify PCM"       2024-09-27 PDBE 
A1H9D "Initial release"  2025-01-29 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H9D 
_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               C13 
_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      ? 
# 
