data_A1D7N
# 
_chem_comp.id                                    A1D7N 
_chem_comp.name                                  "(1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 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                        483.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7N 
_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        8YXF 
_chem_comp.pdbx_subcomponent_list                "03S TBG 12L 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 
A1D7N S1  S1  S 0 1 N N N N N N -14.753 21.733 -5.015 -5.017 -0.755 -0.850 S10  03S 1  
A1D7N O4  O4  O 0 1 N N N N N N -14.680 23.152 -4.822 -5.688 -0.321 0.326  O11  03S 2  
A1D7N O5  O5  O 0 1 N N N N N N -16.045 21.111 -5.049 -5.549 -1.800 -1.653 O12  03S 3  
A1D7N C22 C12 C 0 1 N N N N N N -13.921 21.347 -6.512 -4.553 0.665  -1.879 C13  03S 4  
A1D7N N5  N5  N 0 1 N N N N N N -13.940 21.045 -3.798 -3.576 -1.355 -0.299 N    TBG 5  
A1D7N C4  C1  C 0 1 N N S N N N -12.724 21.668 -3.260 -2.734 -0.545 0.584  CA   TBG 6  
A1D7N C2  C20 C 0 1 N N N N N N -12.822 21.691 -1.723 -2.665 -1.200 1.965  CB   TBG 7  
A1D7N C21 C11 C 0 1 N N N N N N -14.046 22.506 -1.300 -2.090 -2.612 1.831  CG1  TBG 8  
A1D7N C1  C13 C 0 1 N N N N N N -11.574 22.327 -1.103 -1.765 -0.368 2.880  CG2  TBG 9  
A1D7N C3  C21 C 0 1 N N N N N N -12.975 20.271 -1.169 -4.070 -1.277 2.564  CG3  TBG 10 
A1D7N C5  C2  C 0 1 N N N N N N -11.458 20.970 -3.758 -1.346 -0.446 0.005  C    TBG 11 
A1D7N O3  O3  O 0 1 N N N N N N -11.396 19.750 -3.847 -0.900 -1.358 -0.659 O    TBG 12 
A1D7N N1  N1  N 0 1 N N N N N N -10.412 21.731 -4.117 -0.601 0.656  0.225  N19  12L 13 
A1D7N C6  C3  C 0 1 N N N N N N -10.392 23.189 -4.295 -0.923 1.812  1.093  C20  12L 14 
A1D7N C8  C5  C 0 1 N N S N N N -9.115  21.087 -4.332 0.728  0.982  -0.343 C21  12L 15 
A1D7N C17 C9  C 0 1 N N R N N N -8.252  22.171 -4.949 0.660  2.493  -0.649 C22  12L 16 
A1D7N C7  C4  C 0 1 N N S N N N -9.038  23.468 -4.920 -0.432 3.043  0.301  C23  12L 17 
A1D7N C18 C18 C 0 1 N N N N N N -8.661  22.843 -6.240 -0.644 3.055  -1.217 C24  12L 18 
A1D7N C20 C10 C 0 1 N N N N N N -9.738  22.234 -7.113 -1.650 2.057  -1.796 C25  12L 19 
A1D7N C19 C19 C 0 1 N N N N N N -7.574  23.523 -7.043 -0.579 4.410  -1.926 C26  12L 20 
A1D7N C9  C22 C 0 1 N N N N N N -8.509  20.629 -3.011 1.813  0.697  0.664  C27  12L 21 
A1D7N O2  O2  O 0 1 N N N N N N -8.421  21.396 -2.053 1.536  0.591  1.840  O28  12L 22 
A1D7N C11 C14 C 0 1 N N N N N N -5.947  18.541 -2.121 4.626  1.581  1.835  C16  79I 23 
A1D7N C15 C8  C 0 1 N N N N N N -10.778 18.306 1.255  5.824  -2.158 -2.122 C12  79I 24 
A1D7N C16 C17 C 0 1 N N N N N N -10.210 16.604 -0.229 3.826  -1.638 -1.057 C14  79I 25 
A1D7N C14 C16 C 0 1 N N N N N N -9.495  18.722 0.553  6.027  -2.538 -0.638 C11  79I 26 
A1D7N C13 C7  C 0 1 N N S N N N -9.478  17.849 -0.693 4.855  -1.791 0.041  C10  79I 27 
A1D7N C10 C6  C 0 1 N N S N N N -7.404  18.824 -1.810 4.145  0.285  1.235  C8   79I 28 
A1D7N C12 C15 C 0 1 N N N N N N -8.107  17.563 -1.305 5.312  -0.420 0.542  C9   79I 29 
A1D7N N2  N3  N 0 1 N N N N N N -8.081  19.362 -2.975 3.090  0.561  0.257  N7   79I 30 
A1D7N N4  N4  N 0 1 N N N N N N -10.890 16.902 0.877  4.395  -1.855 -2.258 N13  79I 31 
A1D7N N3  N2  N 0 1 N N N N N N -5.109  18.282 -1.176 4.109  2.690  1.461  N17  79I 32 
A1D7N O1  O1  O 0 1 N N N N N N -10.193 15.501 -0.799 2.659  -1.362 -0.881 O15  79I 33 
A1D7N H18 H18 H 0 1 N N N N N N -12.925 21.814 -6.510 -4.015 1.393  -1.272 H113 03S 34 
A1D7N H19 H19 H 0 1 N N N N N N -13.814 20.256 -6.601 -3.914 0.329  -2.695 H213 03S 35 
A1D7N H20 H20 H 0 1 N N N N N N -14.503 21.729 -7.364 -5.452 1.127  -2.287 H313 03S 36 
A1D7N H37 H37 H 0 1 N N N N N N -14.582 20.966 -3.035 -3.288 -2.244 -0.562 H2   TBG 37 
A1D7N H2  H2  H 0 1 N N N N N N -12.687 22.712 -3.605 -3.161 0.454  0.677  HA   TBG 38 
A1D7N H15 H15 H 0 1 N N N N N N -14.115 22.522 -0.202 -1.088 -2.557 1.404  HG11 TBG 39 
A1D7N H16 H16 H 0 1 N N N N N N -13.949 23.535 -1.676 -2.040 -3.079 2.815  HG12 TBG 40 
A1D7N H17 H17 H 0 1 N N N N N N -14.954 22.047 -1.718 -2.731 -3.205 1.179  HG13 TBG 41 
A1D7N H21 H21 H 0 1 N N N N N N -11.670 22.331 -0.007 -2.150 0.650  2.941  HG21 TBG 42 
A1D7N H22 H22 H 0 1 N N N N N N -10.685 21.747 -1.391 -1.751 -0.810 3.876  HG22 TBG 43 
A1D7N H23 H23 H 0 1 N N N N N N -11.471 23.360 -1.466 -0.753 -0.350 2.476  HG23 TBG 44 
A1D7N H32 H32 H 0 1 N N N N N N -13.043 20.310 -0.072 -4.686 -1.945 1.962  HG31 TBG 45 
A1D7N H33 H33 H 0 1 N N N N N N -13.889 19.815 -1.577 -4.011 -1.658 3.584  HG32 TBG 46 
A1D7N H34 H34 H 0 1 N N N N N N -12.103 19.668 -1.461 -4.516 -0.282 2.574  HG33 TBG 47 
A1D7N H3  H3  H 0 1 N N N N N N -10.488 23.702 -3.327 -1.998 1.873  1.262  H26  12L 48 
A1D7N H4  H4  H 0 1 N N N N N N -11.204 23.512 -4.963 -0.394 1.733  2.042  H27  12L 49 
A1D7N H6  H6  H 0 1 N N N N N N -9.207  20.235 -5.022 0.900  0.414  -1.257 H28  12L 50 
A1D7N H11 H11 H 0 1 N N N N N N -7.190  22.207 -4.663 1.601  3.020  -0.809 H29  12L 51 
A1D7N H5  H5  H 0 1 N N N N N N -8.509  24.382 -4.612 -0.302 3.977  0.846  H30  12L 52 
A1D7N H12 H12 H 0 1 N N N N N N -10.498 21.756 -6.478 -1.952 1.355  -1.019 H31  12L 53 
A1D7N H13 H13 H 0 1 N N N N N N -10.209 23.023 -7.718 -2.525 2.594  -2.161 H32  12L 54 
A1D7N H14 H14 H 0 1 N N N N N N -9.289  21.481 -7.778 -1.188 1.512  -2.619 H33  12L 55 
A1D7N H29 H29 H 0 1 N N N N N N -6.822  23.945 -6.360 0.100  4.343  -2.776 H34  12L 56 
A1D7N H30 H30 H 0 1 N N N N N N -7.095  22.788 -7.707 -1.574 4.684  -2.277 H35  12L 57 
A1D7N H31 H31 H 0 1 N N N N N N -8.015  24.330 -7.647 -0.218 5.167  -1.230 H36  12L 58 
A1D7N H24 H24 H 0 1 N N N N N N -5.607  18.557 -3.146 5.407  1.574  2.581  H1   79I 59 
A1D7N H9  H9  H 0 1 N N N N N N -10.692 18.420 2.346  6.422  -1.282 -2.372 H2   79I 60 
A1D7N H10 H10 H 0 1 N N N N N N -11.638 18.887 0.892  6.095  -2.995 -2.765 H3   79I 61 
A1D7N H27 H27 H 0 1 N N N N N N -8.617  18.523 1.186  5.939  -3.615 -0.495 H4   79I 62 
A1D7N H28 H28 H 0 1 N N N N N N -9.520  19.789 0.286  6.987  -2.175 -0.270 H5   79I 63 
A1D7N H8  H8  H 0 1 N N N N N N -10.095 18.340 -1.460 4.451  -2.383 0.863  H7   79I 64 
A1D7N H7  H7  H 0 1 N N N N N N -7.438  19.572 -1.004 3.751  -0.356 2.024  H17  79I 65 
A1D7N H25 H25 H 0 1 N N N N N N -8.238  16.872 -2.151 6.133  -0.546 1.248  H18  79I 66 
A1D7N H26 H26 H 0 1 N N N N N N -7.473  17.091 -0.540 5.650  0.181  -0.303 H19  79I 67 
A1D7N H35 H35 H 0 1 N N N N N N -8.231  18.773 -3.769 3.312  0.646  -0.684 H33  79I 68 
A1D7N H36 H36 H 0 1 N N N N N N -11.422 16.232 1.395  3.921  -1.815 -3.103 H34  79I 69 
A1D7N H1  H1  H 0 1 N N N N N N -4.188  18.116 -1.527 4.418  3.524  1.847  H35  79I 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 
A1D7N C20 C18 SING N N 1  
A1D7N C19 C18 SING N N 2  
A1D7N C22 S1  SING N N 3  
A1D7N C18 C17 SING N N 4  
A1D7N C18 C7  SING N N 5  
A1D7N O5  S1  DOUB N N 6  
A1D7N S1  O4  DOUB N N 7  
A1D7N S1  N5  SING N N 8  
A1D7N C17 C7  SING N N 9  
A1D7N C17 C8  SING N N 10 
A1D7N C7  C6  SING N N 11 
A1D7N C8  N1  SING N N 12 
A1D7N C8  C9  SING N N 13 
A1D7N C6  N1  SING N N 14 
A1D7N N1  C5  SING N N 15 
A1D7N O3  C5  DOUB N N 16 
A1D7N N5  C4  SING N N 17 
A1D7N C5  C4  SING N N 18 
A1D7N C4  C2  SING N N 19 
A1D7N C9  N2  SING N N 20 
A1D7N C9  O2  DOUB N N 21 
A1D7N N2  C10 SING N N 22 
A1D7N C11 C10 SING N N 23 
A1D7N C11 N3  DOUB N N 24 
A1D7N C10 C12 SING N N 25 
A1D7N C2  C21 SING N N 26 
A1D7N C2  C3  SING N N 27 
A1D7N C2  C1  SING N N 28 
A1D7N C12 C13 SING N N 29 
A1D7N O1  C16 DOUB N N 30 
A1D7N C13 C16 SING N N 31 
A1D7N C13 C14 SING N N 32 
A1D7N C16 N4  SING N N 33 
A1D7N C14 C15 SING N N 34 
A1D7N N4  C15 SING N N 35 
A1D7N N3  H1  SING N N 36 
A1D7N C4  H2  SING N N 37 
A1D7N C6  H3  SING N N 38 
A1D7N C6  H4  SING N N 39 
A1D7N C7  H5  SING N N 40 
A1D7N C8  H6  SING N N 41 
A1D7N C10 H7  SING N N 42 
A1D7N C13 H8  SING N N 43 
A1D7N C15 H9  SING N N 44 
A1D7N C15 H10 SING N N 45 
A1D7N C17 H11 SING N N 46 
A1D7N C20 H12 SING N N 47 
A1D7N C20 H13 SING N N 48 
A1D7N C20 H14 SING N N 49 
A1D7N C21 H15 SING N N 50 
A1D7N C21 H16 SING N N 51 
A1D7N C21 H17 SING N N 52 
A1D7N C22 H18 SING N N 53 
A1D7N C22 H19 SING N N 54 
A1D7N C22 H20 SING N N 55 
A1D7N C1  H21 SING N N 56 
A1D7N C1  H22 SING N N 57 
A1D7N C1  H23 SING N N 58 
A1D7N C11 H24 SING N N 59 
A1D7N C12 H25 SING N N 60 
A1D7N C12 H26 SING N N 61 
A1D7N C14 H27 SING N N 62 
A1D7N C14 H28 SING N N 63 
A1D7N C19 H29 SING N N 64 
A1D7N C19 H30 SING N N 65 
A1D7N C19 H31 SING N N 66 
A1D7N C3  H32 SING N N 67 
A1D7N C3  H33 SING N N 68 
A1D7N C3  H34 SING N N 69 
A1D7N N2  H35 SING N N 70 
A1D7N N4  H36 SING N N 71 
A1D7N N5  H37 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 
A1D7N InChI            InChI                1.06  "InChI=1S/C22H37N5O5S/c1-21(2,3)17(26-33(6,31)32)20(30)27-11-14-15(22(14,4)5)16(27)19(29)25-13(10-23)9-12-7-8-24-18(12)28/h10,12-17,23,26H,7-9,11H2,1-6H3,(H,24,28)(H,25,29)/b23-10+/t12-,13-,14-,15-,16-,17+/m0/s1" 
A1D7N InChIKey         InChI                1.06  WKNNEQQNQXXQHC-CFDPTBGNSA-N                                                                                                                                                                                          
A1D7N SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)[C@H](N[S](C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C"                                                                                                                     
A1D7N SMILES           CACTVS               3.385 "CC(C)(C)[CH](N[S](C)(=O)=O)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=N)C2(C)C"                                                                                                                              
A1D7N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NS(=O)(=O)C"                                                                                                                 
A1D7N SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NS(=O)(=O)C)C(=O)NC(CC3CCNC3=O)C=N)C"                                                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1D7N 
_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        "(1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-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 
A1D7N "Create component" 2024-04-05 PDBC 
A1D7N "Modify PCM"       2024-09-27 PDBE 
A1D7N "Initial release"  2025-12-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1D7N 
_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               C11 
_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      ? 
# 
