data_A1CK6
# 
_chem_comp.id                                    A1CK6 
_chem_comp.name                                  "5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         L-Biotin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-31 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        244.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CK6 
_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        9PUA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1CK6 C2   C1  C 0 1 N N R N N N 12.767 18.949 4.424 1.015  0.819  -0.863 C2   A1CK6 1  
A1CK6 C3   C2  C 0 1 N N N N N N 11.462 16.157 5.631 3.141  -1.549 0.271  C3   A1CK6 2  
A1CK6 C7   C3  C 0 1 N N N N N N 14.252 19.320 4.902 -0.196 -0.106 -0.728 C7   A1CK6 3  
A1CK6 C8   C4  C 0 1 N N N N N N 14.919 20.620 4.406 -1.441 0.725  -0.412 C8   A1CK6 4  
A1CK6 C9   C5  C 0 1 N N N N N N 16.436 20.621 4.660 -2.651 -0.200 -0.277 C9   A1CK6 5  
A1CK6 C10  C6  C 0 1 N N N N N N 17.082 21.984 4.494 -3.896 0.631  0.038  C10  A1CK6 6  
A1CK6 C11  C7  C 0 1 N N N N N N 17.062 22.543 3.079 -5.089 -0.280 0.171  C11  A1CK6 7  
A1CK6 C6   C8  C 0 1 N N N N N N 10.427 18.717 3.823 3.205  1.827  0.371  C6   A1CK6 8  
A1CK6 C5   C9  C 0 1 N N S N N N 10.551 18.268 5.228 3.530  0.581  -0.476 C5   A1CK6 9  
A1CK6 C4   C10 C 0 1 N N R N N N 11.985 18.409 5.635 2.289  0.010  -1.175 C4   A1CK6 10 
A1CK6 N1   N1  N 0 1 N N N N N N 10.305 16.847 5.388 3.971  -0.506 0.411  N1   A1CK6 11 
A1CK6 N2   N2  N 0 1 N N N N N N 12.465 17.150 5.717 2.154  -1.342 -0.611 N2   A1CK6 12 
A1CK6 O3   O1  O 0 1 N N N N N N 11.527 14.975 5.811 3.272  -2.588 0.889  O3   A1CK6 13 
A1CK6 O11  O2  O 0 1 N N N N N N 17.391 21.790 2.123 -4.957 -1.473 0.029  O11  A1CK6 14 
A1CK6 O12  O3  O 0 1 N N N N N N 16.798 23.786 2.920 -6.298 0.232  0.448  O12  A1CK6 15 
A1CK6 S1   S1  S 0 1 N N N N N N 12.050 18.907 3.064 1.419  1.604  0.751  S1   A1CK6 16 
A1CK6 H2   H1  H 0 1 N N N N N N 12.416 19.974 4.614 0.841  1.576  -1.628 H2   A1CK6 17 
A1CK6 H71  H2  H 0 1 N N N N N N 14.903 18.490 4.590 -0.347 -0.646 -1.662 H71  A1CK6 18 
A1CK6 H72  H3  H 0 1 N N N N N N 14.228 19.374 6.000 -0.021 -0.818 0.079  H72  A1CK6 19 
A1CK6 H81  H4  H 0 1 N N N N N N 14.470 21.474 4.934 -1.290 1.265  0.522  H81  A1CK6 20 
A1CK6 H82  H5  H 0 1 N N N N N N 14.740 20.722 3.326 -1.616 1.437  -1.219 H82  A1CK6 21 
A1CK6 H91  H6  H 0 1 N N N N N N 16.907 19.925 3.951 -2.802 -0.740 -1.212 H91  A1CK6 22 
A1CK6 H92  H7  H 0 1 N N N N N N 16.616 20.274 5.688 -2.476 -0.912 0.529  H92  A1CK6 23 
A1CK6 H101 H8  H 0 0 N N N N N N 18.132 21.904 4.813 -3.746 1.171  0.973  H101 A1CK6 24 
A1CK6 H102 H9  H 0 0 N N N N N N 16.553 22.693 5.147 -4.072 1.343  -0.769 H102 A1CK6 25 
A1CK6 H61  H10 H 0 1 N N N N N N 9.902  19.684 3.799 3.796  1.837  1.286  H61  A1CK6 26 
A1CK6 H62  H11 H 0 1 N N N N N N 9.849  17.972 3.256 3.369  2.739  -0.204 H62  A1CK6 27 
A1CK6 H5   H12 H 0 1 N N N N N N 9.901  18.862 5.887 4.306  0.812  -1.205 H5   A1CK6 28 
A1CK6 H4   H13 H 0 1 N N N N N N 12.119 19.031 6.532 2.451  -0.039 -2.251 H4   A1CK6 29 
A1CK6 HN1  H14 H 0 1 N N N N N N 9.401  16.424 5.328 4.739  -0.473 1.003  HN1  A1CK6 30 
A1CK6 HN2  H15 H 0 1 N N N N N N 13.436 16.940 5.828 1.462  -1.982 -0.842 HN2  A1CK6 31 
A1CK6 H1   H16 H 0 1 N N N N N N 16.892 24.015 2.003 -7.033 -0.392 0.524  H1   A1CK6 32 
# 
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 
A1CK6 C11 O11  DOUB N N 1  
A1CK6 C11 O12  SING N N 2  
A1CK6 C11 C10  SING N N 3  
A1CK6 C10 C9   SING N N 4  
A1CK6 C9  C8   SING N N 5  
A1CK6 C8  C7   SING N N 6  
A1CK6 C7  C2   SING N N 7  
A1CK6 C2  S1   SING N N 8  
A1CK6 C2  C4   SING N N 9  
A1CK6 S1  C6   SING N N 10 
A1CK6 C6  C5   SING N N 11 
A1CK6 C5  N1   SING N N 12 
A1CK6 C5  C4   SING N N 13 
A1CK6 N1  C3   SING N N 14 
A1CK6 C3  O3   DOUB N N 15 
A1CK6 C3  N2   SING N N 16 
A1CK6 N2  C4   SING N N 17 
A1CK6 C2  H2   SING N N 18 
A1CK6 C7  H71  SING N N 19 
A1CK6 C7  H72  SING N N 20 
A1CK6 C8  H81  SING N N 21 
A1CK6 C8  H82  SING N N 22 
A1CK6 C9  H91  SING N N 23 
A1CK6 C9  H92  SING N N 24 
A1CK6 C10 H101 SING N N 25 
A1CK6 C10 H102 SING N N 26 
A1CK6 C6  H61  SING N N 27 
A1CK6 C6  H62  SING N N 28 
A1CK6 C5  H5   SING N N 29 
A1CK6 C4  H4   SING N N 30 
A1CK6 N1  HN1  SING N N 31 
A1CK6 N2  HN2  SING N N 32 
A1CK6 O12 H1   SING N N 33 
# 
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 
A1CK6 SMILES           ACDLabs              14.52   "O=C1NC2C(CCCCC(=O)O)SCC2N1"                                                                                            
A1CK6 InChI            InChI                1.06    "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m1/s1" 
A1CK6 InChIKey         InChI                1.06    YBJHBAHKTGYVGT-ZXFLCMHBSA-N                                                                                             
A1CK6 SMILES_CANONICAL CACTVS               3.385   "OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12"                                                                               
A1CK6 SMILES           CACTVS               3.385   "OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12"                                                                                   
A1CK6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1[C@@H]2[C@H](C(S1)CCCCC(=O)O)NC(=O)N2"                                                                               
A1CK6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2"                                                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CK6 "SYSTEMATIC NAME" ACDLabs              14.52   "5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid"                                     
A1CK6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[(3~{a}~{R},6~{a}~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic 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 
A1CK6 "Create component" 2025-07-31 RCSB 
A1CK6 "Initial release"  2025-09-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1CK6 
_pdbx_chem_comp_synonyms.name         L-Biotin 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
