data_A1H96
# 
_chem_comp.id                                    A1H96 
_chem_comp.name                                  "(2~{S})-2-azanyl-6-(propan-2-ylcarbamothioylamino)hexanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H21 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-02 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        247.358 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     A1H96 
_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        9EQD 
_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 
A1H96 C15  C1  C 0 1 N N N N N N -24.873 29.717 -3.166 5.826  -0.508 -1.198 C15  A1H96 1  
A1H96 C02  C2  C 0 1 N N N N N N -21.853 28.253 -3.621 2.969  0.109  0.076  C02  A1H96 2  
A1H96 C14  C3  C 0 1 N N N N N N -23.767 29.594 -4.417 5.392  0.353  -0.010 C14  A1H96 3  
A1H96 C16  C4  C 0 1 N N N N N N -23.761 30.880 -5.161 6.359  1.528  0.148  C16  A1H96 4  
A1H96 N13  N1  N 0 1 N N N N N N -22.573 29.456 -3.669 4.039  0.863  -0.246 N13  A1H96 5  
A1H96 S01  S1  S 0 1 N N N N N N -20.540 28.207 -2.693 3.191  -1.444 0.759  S01  A1H96 6  
A1H96 N    N2  N 0 1 N N N Y Y N -19.535 21.617 -7.017 -4.455 -1.634 -0.594 N    A1H96 7  
A1H96 CA   C5  C 0 1 N N S N Y N -19.581 21.932 -5.606 -4.432 -0.432 0.249  CA   A1H96 8  
A1H96 C    C6  C 0 1 N N N N Y Y -20.282 20.841 -4.794 -5.692 0.363  0.025  C    A1H96 9  
A1H96 OXT  O1  O 0 1 N N N N Y Y -19.791 20.465 -3.642 -6.092 1.260  0.940  OXT  A1H96 10 
A1H96 CB   C7  C 0 1 N N N N N N -20.371 23.239 -5.308 -3.217 0.424  -0.116 CB   A1H96 11 
A1H96 CG   C8  C 0 1 N N N N N N -19.531 24.503 -5.532 -1.935 -0.336 0.229  CG   A1H96 12 
A1H96 CD   C9  C 0 1 N N N N N N -20.389 25.803 -5.613 -0.721 0.520  -0.136 CD   A1H96 13 
A1H96 CE   C10 C 0 1 N N N N N N -21.361 25.898 -4.323 0.561  -0.241 0.208  CE   A1H96 14 
A1H96 NZ   N3  N 0 1 N N N N N N -22.229 27.131 -4.408 1.724  0.578  -0.141 NZ   A1H96 15 
A1H96 H153 H1  H 0 0 N N N N N N -24.894 28.774 -2.600 5.137  -1.345 -1.311 H153 A1H96 16 
A1H96 H152 H2  H 0 0 N N N N N N -24.579 30.539 -2.497 5.818  0.094  -2.106 H152 A1H96 17 
A1H96 H151 H3  H 0 0 N N N N N N -25.872 29.919 -3.579 6.833  -0.888 -1.023 H151 A1H96 18 
A1H96 H141 H4  H 0 0 N N N N N N -24.004 28.729 -5.054 5.400  -0.250 0.898  H141 A1H96 19 
A1H96 H163 H5  H 0 0 N N N N N N -24.693 30.975 -5.737 6.050  2.141  0.994  H163 A1H96 20 
A1H96 H161 H6  H 0 0 N N N N N N -23.684 31.715 -4.449 7.366  1.148  0.323  H161 A1H96 21 
A1H96 H162 H7  H 0 0 N N N N N N -22.902 30.902 -5.847 6.351  2.130  -0.760 H162 A1H96 22 
A1H96 H131 H8  H 0 0 N N N N N N -22.231 30.244 -3.157 3.913  1.743  -0.633 H131 A1H96 23 
A1H96 H    H9  H 0 1 N N N Y Y N -19.018 20.772 -7.154 -5.211 -2.248 -0.329 H    A1H96 24 
A1H96 H2   H10 H 0 1 N N N Y Y N -20.466 21.498 -7.362 -4.513 -1.390 -1.571 H2   A1H96 25 
A1H96 HA   H12 H 0 1 N N N N Y N -18.558 22.053 -5.220 -4.369 -0.724 1.297  HA   A1H96 26 
A1H96 O    O   O 0 1 N N N N Y Y -20.393 19.976 -5.414 -6.344 0.193  -0.979 O    A1H96 27 
A1H96 HXT  H15 H 0 1 N N N N Y Y -19.657 19.524 -3.646 -6.906 1.746  0.752  HXT  A1H96 28 
A1H96 HB3  H16 H 0 1 N N N N N N -21.249 23.278 -5.970 -3.234 0.642  -1.184 HB3  A1H96 29 
A1H96 HB2  H17 H 0 1 N N N N N N -20.703 23.218 -4.259 -3.249 1.357  0.446  HB2  A1H96 30 
A1H96 HG2  H18 H 0 1 N N N N N N -18.975 24.391 -6.475 -1.918 -0.555 1.297  HG2  A1H96 31 
A1H96 HG3  H19 H 0 1 N N N N N N -18.821 24.604 -4.698 -1.904 -1.270 -0.333 HG3  A1H96 32 
A1H96 HD3  H20 H 0 1 N N N N N N -19.724 26.679 -5.635 -0.738 0.738  -1.204 HD3  A1H96 33 
A1H96 HD2  H21 H 0 1 N N N N N N -20.998 25.782 -6.529 -0.752 1.453  0.426  HD2  A1H96 34 
A1H96 HE3  H22 H 0 1 N N N N N N -22.002 25.005 -4.286 0.578  -0.459 1.276  HE3  A1H96 35 
A1H96 HE2  H23 H 0 1 N N N N N N -20.749 25.948 -3.411 0.592  -1.174 -0.354 HE2  A1H96 36 
A1H96 HZ1  H24 H 0 1 N N N N N N -23.038 27.157 -4.996 1.598  1.459  -0.528 HZ1  A1H96 37 
# 
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 
A1H96 N   CA   SING N N 1  
A1H96 CD  CG   SING N N 2  
A1H96 CD  CE   SING N N 3  
A1H96 CA  CB   SING N N 4  
A1H96 CA  C    SING N N 5  
A1H96 CG  CB   SING N N 6  
A1H96 C16 C14  SING N N 7  
A1H96 C   OXT  SING N N 8  
A1H96 C14 N13  SING N N 9  
A1H96 C14 C15  SING N N 10 
A1H96 NZ  CE   SING N N 11 
A1H96 NZ  C02  SING N N 12 
A1H96 N13 C02  SING N N 13 
A1H96 C02 S01  DOUB N N 14 
A1H96 C15 H153 SING N N 15 
A1H96 C15 H152 SING N N 16 
A1H96 C15 H151 SING N N 17 
A1H96 C14 H141 SING N N 18 
A1H96 C16 H163 SING N N 19 
A1H96 C16 H161 SING N N 20 
A1H96 C16 H162 SING N N 21 
A1H96 N13 H131 SING N N 22 
A1H96 N   H    SING N N 23 
A1H96 N   H2   SING N N 24 
A1H96 CA  HA   SING N N 25 
A1H96 C   O    DOUB N N 26 
A1H96 OXT HXT  SING N N 27 
A1H96 CB  HB3  SING N N 28 
A1H96 CB  HB2  SING N N 29 
A1H96 CG  HG2  SING N N 30 
A1H96 CG  HG3  SING N N 31 
A1H96 CD  HD3  SING N N 32 
A1H96 CD  HD2  SING N N 33 
A1H96 CE  HE3  SING N N 34 
A1H96 CE  HE2  SING N N 35 
A1H96 NZ  HZ1  SING N N 36 
# 
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 
A1H96 InChI            InChI                1.06  "InChI=1S/C10H21N3O2S/c1-7(2)13-10(16)12-6-4-3-5-8(11)9(14)15/h7-8H,3-6,11H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1" 
A1H96 InChIKey         InChI                1.06  MVQDIFPSLIEJPZ-QMMMGPOBSA-N                                                                                          
A1H96 SMILES_CANONICAL CACTVS               3.385 "CC(C)NC(=S)NCCCC[C@H](N)C(O)=O"                                                                                     
A1H96 SMILES           CACTVS               3.385 "CC(C)NC(=S)NCCCC[CH](N)C(O)=O"                                                                                      
A1H96 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)NC(=S)NCCCC[C@@H](C(=O)O)N"                                                                                    
A1H96 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)NC(=S)NCCCCC(C(=O)O)N"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H96 
_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})-2-azanyl-6-(propan-2-ylcarbamothioylamino)hexanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H96 "Create component" 2024-05-02 PDBE 
A1H96 "Modify PCM"       2024-09-27 PDBE 
A1H96 "Initial release"  2025-10-01 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H96 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_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               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
