data_A1H9Y
# 
_chem_comp.id                                    A1H9Y 
_chem_comp.name                                  "(2R,3R)-3-[[(2S)-3-cyclopropyl-2-[3-(2-methylpropanoylamino)-2-oxidanylidene-pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H35 N5 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_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                        489.565 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9Y 
_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        9F39 
_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 
A1H9Y N1  N1  N 0 1 N N N N N N -15.380 -25.936 -1.001 -1.711 0.928  0.280  N1  A1H9Y 1  
A1H9Y N3  N2  N 0 1 N N N N N N -13.543 -27.536 1.628  1.638  0.393  -1.176 N3  A1H9Y 2  
A1H9Y C4  C1  C 0 1 N N N N N N -15.614 -24.640 -0.560 -2.885 0.354  -0.042 C4  A1H9Y 3  
A1H9Y C5  C2  C 0 1 N N N N N N -15.294 -26.243 -2.334 -1.459 1.329  1.554  C5  A1H9Y 4  
A1H9Y C6  C3  C 0 1 N N S N N N -15.248 -26.999 0.003  -0.689 1.116  -0.753 C6  A1H9Y 5  
A1H9Y C7  C4  C 0 1 N N N N N N -13.793 -27.327 0.325  0.559  0.364  -0.369 C7  A1H9Y 6  
A1H9Y C8  C5  C 0 1 N N R N N N -12.484 -28.344 2.240  2.852  -0.337 -0.802 C8  A1H9Y 7  
A1H9Y C10 C6  C 0 1 N N N N N N -17.545 -27.957 -0.153 -1.602 3.351  -1.396 C10 A1H9Y 8  
A1H9Y C13 C7  C 0 1 N N R N N N -12.695 -29.824 1.825  3.652  -0.676 -2.062 C13 A1H9Y 9  
A1H9Y C15 C8  C 0 1 N N N N N N -11.425 -30.674 1.715  4.835  -1.532 -1.691 C15 A1H9Y 10 
A1H9Y C17 C9  C 0 1 N N N N N N -9.775  -25.594 1.536  3.738  1.742  2.344  C17 A1H9Y 11 
A1H9Y C20 C10 C 0 1 N N N N N N -16.620 -21.307 -1.697 -5.135 -1.679 0.125  C20 A1H9Y 12 
A1H9Y C21 C11 C 0 1 N N N N N N -16.592 -19.979 -0.964 -6.459 -2.353 -0.126 C21 A1H9Y 13 
A1H9Y C22 C12 C 0 1 N N N N N N -17.942 -19.700 -0.312 -7.267 -1.532 -1.133 C22 A1H9Y 14 
A1H9Y C24 C13 C 0 1 N N N N N N -10.331 -32.457 0.439  5.792  -3.601 -0.829 C24 A1H9Y 15 
A1H9Y C1  C14 C 0 1 N N N N N N -15.443 -25.298 -3.282 -2.384 1.166  2.528  C1  A1H9Y 16 
A1H9Y C2  C15 C 0 1 N N N N N N -15.681 -23.970 -2.912 -3.621 0.578  2.229  C2  A1H9Y 17 
A1H9Y C3  C16 C 0 1 N N N N N N -15.794 -23.639 -1.592 -3.872 0.164  0.949  C3  A1H9Y 18 
A1H9Y N2  N3  N 0 1 N N N N N N -16.026 -22.357 -1.064 -5.101 -0.427 0.623  N2  A1H9Y 19 
A1H9Y C9  C17 C 0 1 N N N N N N -16.081 -28.225 -0.377 -0.367 2.606  -0.886 C9  A1H9Y 20 
A1H9Y C11 C18 C 0 1 N N N N N N -18.343 -27.180 -1.154 -1.520 4.877  -1.486 C11 A1H9Y 21 
A1H9Y C12 C19 C 0 1 N N N N N N -18.593 -28.641 -0.977 -1.501 4.034  -2.762 C12 A1H9Y 22 
A1H9Y O1  O1  O 0 1 N N N N N N -12.992 -27.520 -0.575 0.592  -0.267 0.666  O1  A1H9Y 23 
A1H9Y O2  O2  O 0 1 N N N N N N -15.696 -24.405 0.643  -3.097 -0.001 -1.191 O2  A1H9Y 24 
A1H9Y C14 C20 C 0 1 N N N N N N -11.107 -27.730 1.962  3.704  0.530  0.126  C14 A1H9Y 25 
A1H9Y C16 C21 C 0 1 N N S N N N -11.018 -26.220 2.174  2.953  0.765  1.438  C16 A1H9Y 26 
A1H9Y C18 C22 C 0 1 N N N N N N -9.178  -24.695 2.612  3.464  1.158  3.748  C18 A1H9Y 27 
A1H9Y N4  N4  N 0 1 N N N N N N -9.900  -25.047 3.824  3.179  -0.265 3.531  N4  A1H9Y 28 
A1H9Y C19 C23 C 0 1 N N N N N N -10.987 -25.774 3.627  2.883  -0.513 2.244  C19 A1H9Y 29 
A1H9Y O3  O3  O 0 1 N N N N N N -11.855 -25.999 4.464  2.600  -1.604 1.794  O3  A1H9Y 30 
A1H9Y C23 C24 C 0 1 N N N N N N -16.197 -18.860 -1.923 -6.218 -3.756 -0.689 C23 A1H9Y 31 
A1H9Y N5  N5  N 0 1 N N N N N N -11.420 -31.541 0.711  4.641  -2.768 -1.189 N5  A1H9Y 32 
A1H9Y O4  O4  O 0 1 N N N N N N -17.135 -21.416 -2.813 -4.101 -2.262 -0.121 O4  A1H9Y 33 
A1H9Y O5  O5  O 0 1 N N N N N N -10.523 -30.585 2.538  5.961  -1.109 -1.843 O5  A1H9Y 34 
A1H9Y O6  O6  O 0 1 N N N N N N -13.403 -29.913 0.598  4.111  0.532  -2.673 O6  A1H9Y 35 
A1H9Y H6  H1  H 0 1 N N N N N N -14.162 -27.079 2.266  1.612  0.898  -2.003 H6  A1H9Y 36 
A1H9Y H3  H2  H 0 1 N N N N N N -15.103 -27.264 -2.630 -0.508 1.783  1.793  H3  A1H9Y 37 
A1H9Y H4  H3  H 0 1 N N N N N N -15.686 -26.611 0.934  -1.062 0.739  -1.706 H4  A1H9Y 38 
A1H9Y H7  H4  H 0 1 N N N N N N -12.630 -28.304 3.330  2.577  -1.258 -0.288 H7  A1H9Y 39 
A1H9Y H10 H5  H 0 1 N N N N N N -17.825 -27.782 0.896  -2.562 2.914  -1.122 H10 A1H9Y 40 
A1H9Y H15 H6  H 0 1 N N N N N N -13.315 -30.282 2.610  3.016  -1.218 -2.761 H15 A1H9Y 41 
A1H9Y H19 H7  H 0 1 N N N N N N -9.057  -26.375 1.245  4.803  1.718  2.112  H19 A1H9Y 42 
A1H9Y H20 H8  H 0 1 N N N N N N -10.053 -25.003 0.651  3.345  2.755  2.259  H20 A1H9Y 43 
A1H9Y H24 H9  H 0 1 N N N N N N -15.832 -20.037 -0.171 -7.013 -2.427 0.809  H24 A1H9Y 44 
A1H9Y H26 H10 H 0 1 N N N N N N -17.903 -18.735 0.214  -6.713 -1.458 -2.069 H26 A1H9Y 45 
A1H9Y H25 H11 H 0 1 N N N N N N -18.723 -19.664 -1.086 -8.225 -2.020 -1.315 H25 A1H9Y 46 
A1H9Y H27 H12 H 0 1 N N N N N N -18.174 -20.500 0.406  -7.438 -0.533 -0.733 H27 A1H9Y 47 
A1H9Y H34 H13 H 0 1 N N N N N N -10.575 -33.065 -0.445 5.440  -4.558 -0.444 H34 A1H9Y 48 
A1H9Y H33 H14 H 0 1 N N N N N N -9.410  -31.886 0.249  6.410  -3.768 -1.711 H33 A1H9Y 49 
A1H9Y H32 H15 H 0 1 N N N N N N -10.181 -33.116 1.307  6.380  -3.095 -0.063 H32 A1H9Y 50 
A1H9Y H1  H16 H 0 1 N N N N N N -15.379 -25.565 -4.326 -2.173 1.498  3.534  H1  A1H9Y 51 
A1H9Y H2  H17 H 0 1 N N N N N N -15.775 -23.207 -3.670 -4.364 0.446  3.002  H2  A1H9Y 52 
A1H9Y H5  H18 H 0 1 N N N N N N -15.723 -22.199 -0.124 -5.926 0.065  0.757  H5  A1H9Y 53 
A1H9Y H9  H19 H 0 1 N N N N N N -15.914 -28.461 -1.438 -0.079 3.003  0.087  H9  A1H9Y 54 
A1H9Y H8  H20 H 0 1 N N N N N N -15.771 -29.080 0.242  0.454  2.739  -1.590 H8  A1H9Y 55 
A1H9Y H11 H21 H 0 1 N N N N N N -19.091 -26.449 -0.813 -2.425 5.443  -1.270 H11 A1H9Y 56 
A1H9Y H12 H22 H 0 1 N N N N N N -17.863 -26.812 -2.073 -0.586 5.349  -1.181 H12 A1H9Y 57 
A1H9Y H13 H23 H 0 1 N N N N N N -19.525 -28.986 -0.505 -0.555 3.951  -3.297 H13 A1H9Y 58 
A1H9Y H14 H24 H 0 1 N N N N N N -18.297 -29.349 -1.765 -2.394 4.045  -3.386 H14 A1H9Y 59 
A1H9Y H16 H25 H 0 1 N N N N N N -10.378 -28.212 2.630  4.647  0.024  0.333  H16 A1H9Y 60 
A1H9Y H17 H26 H 0 1 N N N N N N -10.843 -27.944 0.916  3.904  1.488  -0.354 H17 A1H9Y 61 
A1H9Y H18 H27 H 0 1 N N N N N N -11.901 -25.764 1.702  1.952  1.149  1.240  H18 A1H9Y 62 
A1H9Y H21 H28 H 0 1 N N N N N N -8.102  -24.892 2.730  4.343  1.274  4.382  H21 A1H9Y 63 
A1H9Y H22 H29 H 0 1 N N N N N N -9.332  -23.635 2.362  2.604  1.651  4.200  H22 A1H9Y 64 
A1H9Y H23 H30 H 0 1 N N N N N N -9.599  -24.762 4.734  3.201  -0.940 4.228  H23 A1H9Y 65 
A1H9Y H30 H31 H 0 1 N N N N N N -16.180 -17.902 -1.382 -5.643 -4.341 0.029  H30 A1H9Y 66 
A1H9Y H29 H32 H 0 1 N N N N N N -15.198 -19.066 -2.335 -7.176 -4.244 -0.871 H29 A1H9Y 67 
A1H9Y H28 H33 H 0 1 N N N N N N -16.928 -18.805 -2.743 -5.665 -3.682 -1.625 H28 A1H9Y 68 
A1H9Y H31 H34 H 0 1 N N N N N N -12.216 -31.564 0.106  3.740  -3.106 -1.068 H31 A1H9Y 69 
A1H9Y H35 H35 H 0 1 N N N N N N -13.308 -29.099 0.117  4.683  1.066  -2.106 H35 A1H9Y 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 
A1H9Y C1  C2  SING N N 1  
A1H9Y C2  C3  DOUB N N 2  
A1H9Y C3  C4  SING N N 3  
A1H9Y C4  N1  SING N N 4  
A1H9Y N1  C5  SING N N 5  
A1H9Y C1  C5  DOUB N N 6  
A1H9Y N1  C6  SING N N 7  
A1H9Y C3  N2  SING N N 8  
A1H9Y C6  C7  SING N N 9  
A1H9Y C7  N3  SING N N 10 
A1H9Y N3  C8  SING N N 11 
A1H9Y C6  C9  SING N N 12 
A1H9Y C9  C10 SING N N 13 
A1H9Y C10 C11 SING N N 14 
A1H9Y C11 C12 SING N N 15 
A1H9Y C10 C12 SING N N 16 
A1H9Y C7  O1  DOUB N N 17 
A1H9Y C4  O2  DOUB N N 18 
A1H9Y C8  C13 SING N N 19 
A1H9Y C8  C14 SING N N 20 
A1H9Y C13 C15 SING N N 21 
A1H9Y C14 C16 SING N N 22 
A1H9Y C16 C17 SING N N 23 
A1H9Y C17 C18 SING N N 24 
A1H9Y C18 N4  SING N N 25 
A1H9Y N4  C19 SING N N 26 
A1H9Y C16 C19 SING N N 27 
A1H9Y C19 O3  DOUB N N 28 
A1H9Y N2  C20 SING N N 29 
A1H9Y C20 C21 SING N N 30 
A1H9Y C21 C22 SING N N 31 
A1H9Y C21 C23 SING N N 32 
A1H9Y C15 N5  SING N N 33 
A1H9Y N5  C24 SING N N 34 
A1H9Y C20 O4  DOUB N N 35 
A1H9Y C15 O5  DOUB N N 36 
A1H9Y C13 O6  SING N N 37 
A1H9Y N3  H6  SING N N 38 
A1H9Y C5  H3  SING N N 39 
A1H9Y C6  H4  SING N N 40 
A1H9Y C8  H7  SING N N 41 
A1H9Y C10 H10 SING N N 42 
A1H9Y C13 H15 SING N N 43 
A1H9Y C17 H19 SING N N 44 
A1H9Y C17 H20 SING N N 45 
A1H9Y C21 H24 SING N N 46 
A1H9Y C22 H26 SING N N 47 
A1H9Y C22 H25 SING N N 48 
A1H9Y C22 H27 SING N N 49 
A1H9Y C24 H34 SING N N 50 
A1H9Y C24 H33 SING N N 51 
A1H9Y C24 H32 SING N N 52 
A1H9Y C1  H1  SING N N 53 
A1H9Y C2  H2  SING N N 54 
A1H9Y N2  H5  SING N N 55 
A1H9Y C9  H9  SING N N 56 
A1H9Y C9  H8  SING N N 57 
A1H9Y C11 H11 SING N N 58 
A1H9Y C11 H12 SING N N 59 
A1H9Y C12 H13 SING N N 60 
A1H9Y C12 H14 SING N N 61 
A1H9Y C14 H16 SING N N 62 
A1H9Y C14 H17 SING N N 63 
A1H9Y C16 H18 SING N N 64 
A1H9Y C18 H21 SING N N 65 
A1H9Y C18 H22 SING N N 66 
A1H9Y N4  H23 SING N N 67 
A1H9Y C23 H30 SING N N 68 
A1H9Y C23 H29 SING N N 69 
A1H9Y C23 H28 SING N N 70 
A1H9Y N5  H31 SING N N 71 
A1H9Y O6  H35 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 
A1H9Y InChI            InChI                1.06  "InChI=1S/C24H35N5O6/c1-13(2)20(31)27-16-5-4-10-29(24(16)35)18(11-14-6-7-14)22(33)28-17(19(30)23(34)25-3)12-15-8-9-26-21(15)32/h4-5,10,13-15,17-19,30H,6-9,11-12H2,1-3H3,(H,25,34)(H,26,32)(H,27,31)(H,28,33)/t15-,17+,18-,19+/m0/s1" 
A1H9Y InChIKey         InChI                1.06  XBTRGWYUGIHXFR-WZGPROSRSA-N                                                                                                                                                                                                           
A1H9Y SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@H](O)[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)C(C)C)C3=O"                                                                                                                                                  
A1H9Y SMILES           CACTVS               3.385 "CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)C(C)C)C3=O"                                                                                                                                                        
A1H9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O"                                                                                                                                                  
A1H9Y SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)NC)O"                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H9Y 
_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        "(2~{R},3~{R})-3-[[(2~{S})-3-cyclopropyl-2-[3-(2-methylpropanoylamino)-2-oxidanylidene-pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9Y "Create component" 2024-04-29 PDBE 
A1H9Y "Modify PCM"       2024-09-27 PDBE 
A1H9Y "Initial release"  2025-01-29 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H9Y 
_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      ? 
# 
