data_A1IL6
# 
_chem_comp.id                                    A1IL6 
_chem_comp.name                                  "(2~{S},4~{S})-4-hexylsulfanylpyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H21 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               PRO 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-20 
_chem_comp.pdbx_modified_date                    2025-07-23 
_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                        231.355 
_chem_comp.one_letter_code                       P 
_chem_comp.three_letter_code                     A1IL6 
_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        9GFK 
_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 
A1IL6 C17 C1  C 0 1 N N N N N N 9.104  -17.826 41.765 7.730  -0.019 -0.586 C17 A1IL6 1  
A1IL6 C18 C2  C 0 1 N N N N N N 8.292  -16.559 41.524 6.477  -0.532 0.125  C18 A1IL6 2  
A1IL6 C19 C3  C 0 1 N N N N N N 8.766  -15.734 40.336 5.253  0.233  -0.383 C19 A1IL6 3  
A1IL6 C20 C4  C 0 1 N N N N N N 7.817  -15.749 39.136 3.999  -0.281 0.328  C20 A1IL6 4  
A1IL6 C21 C5  C 0 1 N N N N N N 8.435  -15.160 37.873 2.775  0.484  -0.180 C21 A1IL6 5  
A1IL6 C22 C6  C 0 1 N N N N N N 7.455  -14.880 36.740 1.522  -0.030 0.531  C22 A1IL6 6  
A1IL6 CD  C7  C 0 1 N N N N N N 8.493  -16.173 34.156 -1.490 -1.332 0.463  C24 A1IL6 7  
A1IL6 CA  C8  C 0 1 N N S N Y N 7.199  -14.834 32.590 -3.635 -0.338 0.490  C26 A1IL6 8  
A1IL6 O   O1  O 0 1 N N N N Y Y 6.682  -12.906 31.270 -4.845 -0.344 -1.532 O11 A1IL6 9  
A1IL6 N   N1  N 0 1 N N N Y Y N 8.511  -15.415 32.905 -2.848 -1.444 -0.112 N5  A1IL6 10 
A1IL6 C   C9  C 0 1 N N N N Y Y 7.286  -13.349 32.253 -4.821 0.003  -0.375 C27 A1IL6 11 
A1IL6 CB  C10 C 0 1 N N N N N N 6.372  -15.094 33.857 -2.626 0.838  0.522  C25 A1IL6 12 
A1IL6 CG  C11 C 0 1 N N S N N N 7.001  -16.368 34.407 -1.292 0.139  0.871  C23 A1IL6 13 
A1IL6 S1  S1  S 0 1 N N N N N N 6.716  -16.430 36.168 0.071  0.877  -0.072 S1  A1IL6 14 
A1IL6 H1  H1  H 0 1 N N N N N N 8.699  -18.362 42.636 7.627  -0.171 -1.661 H1  A1IL6 15 
A1IL6 H2  H2  H 0 1 N N N N N N 9.046  -18.473 40.877 7.855  1.044  -0.380 H2  A1IL6 16 
A1IL6 H3  H3  H 0 1 N Y N N N N 10.154 -17.558 41.955 8.602  -0.563 -0.224 H3  A1IL6 17 
A1IL6 H4  H4  H 0 1 N N N N N N 8.353  -15.933 42.426 6.352  -1.595 -0.081 H4  A1IL6 18 
A1IL6 H5  H5  H 0 1 N N N N N N 7.245  -16.848 41.348 6.580  -0.380 1.199  H5  A1IL6 19 
A1IL6 H6  H6  H 0 1 N N N N N N 9.739  -16.129 40.010 5.378  1.296  -0.177 H6  A1IL6 20 
A1IL6 H7  H7  H 0 1 N N N N N N 8.885  -14.692 40.667 5.149  0.080  -1.458 H7  A1IL6 21 
A1IL6 H8  H8  H 0 1 N N N N N N 6.921  -15.165 39.392 3.874  -1.344 0.122  H8  A1IL6 22 
A1IL6 H9  H9  H 0 1 N N N N N N 7.529  -16.791 38.931 4.103  -0.129 1.402  H9  A1IL6 23 
A1IL6 H10 H10 H 0 1 N N N N N N 9.191  -15.868 37.502 2.900  1.547  0.025  H10 A1IL6 24 
A1IL6 H11 H11 H 0 1 N N N N N N 8.923  -14.212 38.143 2.672  0.332  -1.255 H11 A1IL6 25 
A1IL6 H12 H12 H 0 1 N N N N N N 7.989  -14.401 35.906 1.397  -1.093 0.325  H12 A1IL6 26 
A1IL6 H13 H13 H 0 1 N N N N N N 6.662  -14.209 37.101 1.625  0.123  1.605  H13 A1IL6 27 
A1IL6 HD2 H14 H 0 1 N N N N N N 9.006  -17.139 34.042 -1.403 -1.975 1.339  H14 A1IL6 28 
A1IL6 HD3 H15 H 0 1 N N N N N N 8.962  -15.603 34.972 -0.744 -1.615 -0.280 H15 A1IL6 29 
A1IL6 HA  H16 H 0 1 N N N N Y N 6.743  -15.371 31.746 -3.955 -0.598 1.499  H16 A1IL6 30 
A1IL6 H   H17 H 0 1 N Y N Y Y N 8.779  -16.027 32.161 -3.259 -2.340 0.104  H17 A1IL6 31 
A1IL6 HB2 H20 H 0 1 N N N N N N 6.468  -14.263 34.571 -2.565 1.321  -0.453 H20 A1IL6 32 
A1IL6 HB3 H21 H 0 1 N N N N N N 5.310  -15.248 33.614 -2.898 1.558  1.294  H21 A1IL6 33 
A1IL6 HG2 H22 H 0 1 N N N N N N 6.603  -17.280 33.939 -1.096 0.212  1.941  H22 A1IL6 34 
A1IL6 OXT O2  O 0 1 N Y N N Y Y 8.056  -12.602 33.030 -5.852 0.692  0.140  O1  A1IL6 35 
A1IL6 HXT H18 H 0 1 N Y N N Y Y 8.058  -11.708 32.709 -6.590 0.887  -0.453 H18 A1IL6 36 
# 
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 
A1IL6 O   C   DOUB N N 1  
A1IL6 C   CA  SING N N 2  
A1IL6 CA  N   SING N N 3  
A1IL6 CA  CB  SING N N 4  
A1IL6 N   CD  SING N N 5  
A1IL6 CB  CG  SING N N 6  
A1IL6 CD  CG  SING N N 7  
A1IL6 CG  S1  SING N N 8  
A1IL6 S1  C22 SING N N 9  
A1IL6 C22 C21 SING N N 10 
A1IL6 C21 C20 SING N N 11 
A1IL6 C20 C19 SING N N 12 
A1IL6 C19 C18 SING N N 13 
A1IL6 C18 C17 SING N N 14 
A1IL6 C17 H1  SING N N 15 
A1IL6 C17 H2  SING N N 16 
A1IL6 C17 H3  SING N N 17 
A1IL6 C18 H4  SING N N 18 
A1IL6 C18 H5  SING N N 19 
A1IL6 C19 H6  SING N N 20 
A1IL6 C19 H7  SING N N 21 
A1IL6 C20 H8  SING N N 22 
A1IL6 C20 H9  SING N N 23 
A1IL6 C21 H10 SING N N 24 
A1IL6 C21 H11 SING N N 25 
A1IL6 C22 H12 SING N N 26 
A1IL6 C22 H13 SING N N 27 
A1IL6 CD  HD2 SING N N 28 
A1IL6 CD  HD3 SING N N 29 
A1IL6 CA  HA  SING N N 30 
A1IL6 N   H   SING N N 31 
A1IL6 CB  HB2 SING N N 32 
A1IL6 CB  HB3 SING N N 33 
A1IL6 CG  HG2 SING N N 34 
A1IL6 C   OXT SING N N 35 
A1IL6 OXT HXT 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 
A1IL6 InChI            InChI                1.06  "InChI=1S/C11H21NO2S/c1-2-3-4-5-6-15-9-7-10(11(13)14)12-8-9/h9-10,12H,2-8H2,1H3,(H,13,14)/t9-,10-/m0/s1" 
A1IL6 InChIKey         InChI                1.06  QCQBCBKPDHRDPT-UWVGGRQHSA-N                                                                              
A1IL6 SMILES_CANONICAL CACTVS               3.385 "CCCCCCS[C@@H]1CN[C@@H](C1)C(O)=O"                                                                       
A1IL6 SMILES           CACTVS               3.385 "CCCCCCS[CH]1CN[CH](C1)C(O)=O"                                                                           
A1IL6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCS[C@H]1C[C@H](NC1)C(=O)O"                                                                         
A1IL6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCSC1CC(NC1)C(=O)O"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IL6 
_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},4~{S})-4-hexylsulfanylpyrrolidine-2-carboxylic 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 
A1IL6 "Create component"      2024-08-20 PDBE 
A1IL6 "Modify PCM"            2024-09-27 PDBE 
A1IL6 "Initial release"       2025-03-26 RCSB 
A1IL6 "Modify parent residue" 2025-07-23 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IL6 
_pdbx_chem_comp_pcm.modified_residue_id                PRO 
_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      ? 
# 
