data_A1D7M
# 
_chem_comp.id                                    A1D7M 
_chem_comp.name                                  "(2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]amino]-4-methyl-pentanamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H37 N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-05 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        459.603 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7M 
_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        8YXG 
_chem_comp.pdbx_subcomponent_list                "03S TBG LEU 79I" 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D7M S1  S1  S 0 1 N N N N N N -15.264 21.854 -4.726 -5.316 -0.592 0.051  S10  03S 1  
A1D7M O4  O4  O 0 1 N N N N N N -16.517 21.169 -4.850 -5.849 0.348  -0.871 O11  03S 2  
A1D7M O5  O5  O 0 1 N N N N N N -15.264 23.244 -4.374 -6.097 -1.079 1.134  O12  03S 3  
A1D7M C20 C10 C 0 1 N N N N N N -14.415 21.687 -6.253 -4.521 -1.966 -0.828 C13  03S 4  
A1D7M N5  N5  N 0 1 N N N N N N -14.408 21.073 -3.597 -4.065 0.212  0.778  N    TBG 5  
A1D7M C15 C8  C 0 1 N N S N N N -13.212 21.692 -3.005 -3.022 0.836  -0.039 CA   TBG 6  
A1D7M C16 C15 C 0 1 N N N N N N -13.354 21.725 -1.453 -2.984 2.340  0.243  CB   TBG 7  
A1D7M C17 C9  C 0 1 N N N N N N -12.063 22.230 -0.804 -4.368 2.941  -0.006 CG1  TBG 8  
A1D7M C18 C16 C 0 1 N N N N N N -14.496 22.668 -1.064 -2.580 2.574  1.700  CG2  TBG 9  
A1D7M C19 C17 C 0 1 N N N N N N -13.667 20.328 -0.911 -1.964 3.007  -0.682 CG3  TBG 10 
A1D7M C14 C14 C 0 1 N N N N N N -11.921 21.018 -3.460 -1.686 0.227  0.300  C    TBG 11 
A1D7M O3  O3  O 0 1 N N N N N N -11.836 19.793 -3.500 -1.544 -0.382 1.339  O    TBG 12 
A1D7M N4  N4  N 0 1 N N N N N N -10.921 21.828 -3.823 -0.649 0.360  -0.551 N    LEU 13 
A1D7M C9  C20 C 0 1 N N S N N N -9.576  21.320 -4.037 0.617  -0.324 -0.275 CA   LEU 14 
A1D7M C8  C5  C 0 1 N N N N N N -8.952  20.842 -2.724 1.744  0.414  -0.951 C    LEU 15 
A1D7M O2  O2  O 0 1 N N N N N N -8.854  21.606 -1.767 1.513  1.413  -1.599 O    LEU 16 
A1D7M C10 C6  C 0 1 N N N N N N -8.708  22.398 -4.683 0.550  -1.755 -0.812 CB   LEU 17 
A1D7M C11 C12 C 0 1 N N N N N N -8.580  22.322 -6.205 -0.511 -2.540 -0.039 CG   LEU 18 
A1D7M C13 C7  C 0 1 N N N N N N -8.506  23.717 -6.808 -0.665 -3.932 -0.656 CD1  LEU 19 
A1D7M C12 C13 C 0 1 N N N N N N -9.735  21.545 -6.819 -0.081 -2.676 1.423  CD2  LEU 20 
A1D7M C7  C4  C 0 1 N N N N N N -6.352  18.749 -1.953 4.223  0.217  -2.921 C16  79I 21 
A1D7M C1  C11 C 0 1 N N N N N N -11.352 18.429 1.396  6.359  -0.582 2.166  C12  79I 22 
A1D7M C4  C1  C 0 1 N N N N N N -10.649 16.793 -0.104 4.301  0.247  1.479  C14  79I 23 
A1D7M C2  C18 C 0 1 N N N N N N -10.024 18.889 0.817  6.664  0.734  1.417  C11  79I 24 
A1D7M C3  C19 C 0 1 N N S N N N -9.885  18.058 -0.451 5.339  0.981  0.659  C10  79I 25 
A1D7M C6  C3  C 0 1 N N S N N N -7.788  19.044 -1.557 4.105  0.681  -1.492 C8   79I 26 
A1D7M C5  C2  C 0 1 N N N N N N -8.470  17.803 -0.979 5.414  0.399  -0.754 C9   79I 27 
A1D7M N2  N3  N 0 1 N N N N N N -8.526  19.574 -2.689 3.009  -0.036 -0.835 N7   79I 28 
A1D7M N1  N1  N 0 1 N N N N N N -11.410 17.039 0.960  4.900  -0.618 2.319  N13  79I 29 
A1D7M N3  N2  N 0 1 N N N N N N -5.436  18.460 -1.094 3.426  -0.676 -3.372 N17  79I 30 
A1D7M O1  O1  O 0 1 N N N N N N -10.589 15.718 -0.724 3.103  0.415  1.393  O15  79I 31 
A1D7M H16 H16 H 0 1 N N N N N N -13.446 22.203 -6.192 -5.280 -2.556 -1.342 H113 03S 32 
A1D7M H17 H17 H 0 1 N N N N N N -14.250 20.621 -6.466 -3.814 -1.570 -1.557 H213 03S 33 
A1D7M H18 H18 H 0 1 N N N N N N -15.018 22.132 -7.058 -3.992 -2.597 -0.114 H313 03S 34 
A1D7M H37 H37 H 0 1 N N N N N N -15.036 20.883 -2.842 -4.023 0.270  1.746  H    TBG 35 
A1D7M H12 H12 H 0 1 N N N N N N -13.170 22.738 -3.344 -3.239 0.671  -1.094 HA   TBG 36 
A1D7M H13 H13 H 0 1 N N N N N N -12.183 22.246 0.289  -5.080 2.519  0.704  HG11 TBG 37 
A1D7M H14 H14 H 0 1 N N N N N N -11.232 21.561 -1.072 -4.324 4.022  0.124  HG12 TBG 38 
A1D7M H15 H15 H 0 1 N N N N N N -11.845 23.247 -1.164 -4.688 2.709  -1.022 HG13 TBG 39 
A1D7M H25 H25 H 0 1 N N N N N N -14.596 22.691 0.031  -1.594 2.146  1.878  HG21 TBG 40 
A1D7M H26 H26 H 0 1 N N N N N N -14.277 23.681 -1.434 -2.553 3.645  1.902  HG22 TBG 41 
A1D7M H27 H27 H 0 1 N N N N N N -15.435 22.310 -1.510 -3.306 2.099  2.360  HG23 TBG 42 
A1D7M H28 H28 H 0 1 N N N N N N -13.763 20.372 0.184  -2.259 2.852  -1.720 HG31 TBG 43 
A1D7M H29 H29 H 0 1 N N N N N N -14.610 19.968 -1.348 -1.927 4.076  -0.471 HG32 TBG 44 
A1D7M H30 H30 H 0 1 N N N N N N -12.852 19.640 -1.180 -0.980 2.569  -0.515 HG33 TBG 45 
A1D7M H36 H36 H 0 1 N N N N N N -11.102 22.803 -3.950 -0.741 0.909  -1.345 H    LEU 46 
A1D7M H34 H34 H 0 1 N N N N N N -9.622  20.462 -4.724 0.791  -0.347 0.800  HA   LEU 47 
A1D7M H7  H7  H 0 1 N N N N N N -7.698  22.320 -4.255 0.289  -1.735 -1.870 HB2  LEU 48 
A1D7M H8  H8  H 0 1 N N N N N N -9.140  23.377 -4.429 1.521  -2.235 -0.687 HB3  LEU 49 
A1D7M H21 H21 H 0 1 N N N N N N -7.645  21.794 -6.444 -1.463 -2.013 -0.090 HG   LEU 50 
A1D7M H9  H9  H 0 1 N N N N N N -7.668  24.268 -6.356 0.287  -4.460 -0.604 HD11 LEU 51 
A1D7M H10 H10 H 0 1 N N N N N N -8.351  23.639 -7.894 -1.421 -4.492 -0.105 HD12 LEU 52 
A1D7M H11 H11 H 0 1 N N N N N N -9.446  24.252 -6.610 -0.972 -3.836 -1.697 HD13 LEU 53 
A1D7M H22 H22 H 0 1 N N N N N N -9.778  20.539 -6.375 0.030  -1.684 1.863  HD21 LEU 54 
A1D7M H23 H23 H 0 1 N N N N N N -10.679 22.074 -6.621 -0.837 -3.236 1.974  HD22 LEU 55 
A1D7M H24 H24 H 0 1 N N N N N N -9.583  21.460 -7.905 0.872  -3.204 1.475  HD23 LEU 56 
A1D7M H6  H6  H 0 1 N N N N N N -6.087  18.783 -2.999 4.982  0.639  -3.564 H1   79I 57 
A1D7M H19 H19 H 0 1 N N N N N N -11.356 18.504 2.493  6.698  -1.436 1.580  H2   79I 58 
A1D7M H20 H20 H 0 1 N N N N N N -12.190 19.012 0.985  6.841  -0.580 3.143  H3   79I 59 
A1D7M H31 H31 H 0 1 N N N N N N -9.198  18.684 1.514  6.869  1.544  2.118  H4   79I 60 
A1D7M H32 H32 H 0 1 N N N N N N -10.048 19.964 0.583  7.494  0.604  0.721  H5   79I 61 
A1D7M H33 H33 H 0 1 N N N N N N -10.443 18.574 -1.246 5.113  2.046  0.622  H7   79I 62 
A1D7M H5  H5  H 0 1 N N N N N N -7.766  19.808 -0.766 3.901  1.752  -1.474 H17  79I 63 
A1D7M H3  H3  H 0 1 N N N N N N -8.528  17.041 -1.770 6.242  0.859  -1.293 H18  79I 64 
A1D7M H4  H4  H 0 1 N N N N N N -7.854  17.425 -0.150 5.573  -0.678 -0.695 H19  79I 65 
A1D7M H35 H35 H 0 1 N N N N N N -8.722  18.974 -3.465 3.194  -0.835 -0.317 H33  79I 66 
A1D7M H1  H1  H 0 1 N N N N N N -11.965 16.342 1.414  4.428  -1.190 2.944  H34  79I 67 
A1D7M H2  H2  H 0 1 N N N N N N -4.551  18.296 -1.531 3.502  -0.974 -4.292 H35  79I 68 
# 
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 
A1D7M C12 C11 SING N N 1  
A1D7M C13 C11 SING N N 2  
A1D7M C20 S1  SING N N 3  
A1D7M C11 C10 SING N N 4  
A1D7M O4  S1  DOUB N N 5  
A1D7M S1  O5  DOUB N N 6  
A1D7M S1  N5  SING N N 7  
A1D7M C10 C9  SING N N 8  
A1D7M C9  N4  SING N N 9  
A1D7M C9  C8  SING N N 10 
A1D7M N4  C14 SING N N 11 
A1D7M N5  C15 SING N N 12 
A1D7M O3  C14 DOUB N N 13 
A1D7M C14 C15 SING N N 14 
A1D7M C15 C16 SING N N 15 
A1D7M C8  N2  SING N N 16 
A1D7M C8  O2  DOUB N N 17 
A1D7M N2  C6  SING N N 18 
A1D7M C7  C6  SING N N 19 
A1D7M C7  N3  DOUB N N 20 
A1D7M C6  C5  SING N N 21 
A1D7M C16 C18 SING N N 22 
A1D7M C16 C19 SING N N 23 
A1D7M C16 C17 SING N N 24 
A1D7M C5  C3  SING N N 25 
A1D7M O1  C4  DOUB N N 26 
A1D7M C3  C4  SING N N 27 
A1D7M C3  C2  SING N N 28 
A1D7M C4  N1  SING N N 29 
A1D7M C2  C1  SING N N 30 
A1D7M N1  C1  SING N N 31 
A1D7M N1  H1  SING N N 32 
A1D7M N3  H2  SING N N 33 
A1D7M C5  H3  SING N N 34 
A1D7M C5  H4  SING N N 35 
A1D7M C6  H5  SING N N 36 
A1D7M C7  H6  SING N N 37 
A1D7M C10 H7  SING N N 38 
A1D7M C10 H8  SING N N 39 
A1D7M C13 H9  SING N N 40 
A1D7M C13 H10 SING N N 41 
A1D7M C13 H11 SING N N 42 
A1D7M C15 H12 SING N N 43 
A1D7M C17 H13 SING N N 44 
A1D7M C17 H14 SING N N 45 
A1D7M C17 H15 SING N N 46 
A1D7M C20 H16 SING N N 47 
A1D7M C20 H17 SING N N 48 
A1D7M C20 H18 SING N N 49 
A1D7M C1  H19 SING N N 50 
A1D7M C1  H20 SING N N 51 
A1D7M C11 H21 SING N N 52 
A1D7M C12 H22 SING N N 53 
A1D7M C12 H23 SING N N 54 
A1D7M C12 H24 SING N N 55 
A1D7M C18 H25 SING N N 56 
A1D7M C18 H26 SING N N 57 
A1D7M C18 H27 SING N N 58 
A1D7M C19 H28 SING N N 59 
A1D7M C19 H29 SING N N 60 
A1D7M C19 H30 SING N N 61 
A1D7M C2  H31 SING N N 62 
A1D7M C2  H32 SING N N 63 
A1D7M C3  H33 SING N N 64 
A1D7M C9  H34 SING N N 65 
A1D7M N2  H35 SING N N 66 
A1D7M N4  H36 SING N N 67 
A1D7M N5  H37 SING N N 68 
# 
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 
A1D7M InChI            InChI                1.06  "InChI=1S/C20H37N5O5S/c1-12(2)9-15(24-19(28)16(20(3,4)5)25-31(6,29)30)18(27)23-14(11-21)10-13-7-8-22-17(13)26/h11-16,21,25H,7-10H2,1-6H3,(H,22,26)(H,23,27)(H,24,28)/b21-11+/t13-,14-,15-,16+/m0/s1" 
A1D7M InChIKey         InChI                1.06  ZAOOYQOECLDTAP-ATAPGNLGSA-N                                                                                                                                                                          
A1D7M SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](NC(=O)[C@@H](N[S](C)(=O)=O)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N"                                                                                                                   
A1D7M SMILES           CACTVS               3.385 "CC(C)C[CH](NC(=O)[CH](N[S](C)(=O)=O)C(C)(C)C)C(=O)N[CH](C[CH]1CCNC1=O)C=N"                                                                                                                          
A1D7M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NS(=O)(=O)C"                                                                                                                  
A1D7M SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)C(C(C)(C)C)NS(=O)(=O)C"                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1D7M 
_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~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]amino]-4-methyl-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7M "Create component" 2024-04-05 PDBC 
A1D7M "Modify PCM"       2024-09-27 PDBE 
A1D7M "Initial release"  2025-12-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1D7M 
_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               C7 
_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      ? 
# 
