data_V1A
# 
_chem_comp.id                                    V1A 
_chem_comp.name                                  "S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H15 N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-11-09 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        251.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V1A 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3K2R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
V1A N1  N1  N 0 1 N N N N N N -35.281 11.869 19.575 -2.479 -0.038 -0.535 N1  V1A 1  
V1A O1  O1  O 0 1 N N N N N N -35.049 13.132 19.873 -3.768 -0.119 0.153  O1  V1A 2  
V1A C2  C2  C 0 1 N N N N N N -36.018 11.455 18.399 -1.562 -1.110 -0.073 C2  V1A 3  
V1A C3  C3  C 0 1 N N N N N N -36.009 9.956  18.644 -0.195 -0.463 -0.071 C3  V1A 4  
V1A S3  S3  S 0 1 N N N N N N -36.945 8.832  17.567 1.340  -1.327 -0.016 S3  V1A 5  
V1A N4  N4  N 0 1 N N N N N N -35.274 9.526  19.803 -0.328 0.822  -0.115 N4  V1A 6  
V1A C5  C5  C 0 1 N N N N N N -34.738 10.830 20.440 -1.747 1.192  -0.149 C5  V1A 7  
V1A C6  C6  C 0 1 N N N N N N -35.353 11.037 21.843 -2.203 1.666  1.232  C6  V1A 8  
V1A C7  C7  C 0 1 N N N N N N -33.202 10.814 20.525 -1.981 2.292  -1.188 C7  V1A 9  
V1A C8  C8  C 0 1 N N N N N N -35.227 11.780 17.103 -1.592 -2.292 -1.043 C8  V1A 10 
V1A C9  C9  C 0 1 N N N N N N -37.431 12.036 18.357 -1.940 -1.565 1.338  C9  V1A 11 
V1A H6  H6  H 0 1 N N N N N N -34.967 10.269 22.530 -1.902 0.936  1.984  H6  V1A 12 
V1A H7  H7  H 0 1 N N N N N N -35.082 12.035 22.219 -1.742 2.628  1.456  H7  V1A 13 
V1A H8  H8  H 0 1 N N N N N N -36.448 10.955 21.779 -3.287 1.771  1.241  H8  V1A 14 
V1A H9  H9  H 0 1 N N N N N N -32.880 10.003 21.195 -3.046 2.514  -1.249 H9  V1A 15 
V1A H10 H10 H 0 1 N N N N N N -32.781 10.650 19.522 -1.439 3.190  -0.894 H10 V1A 16 
V1A H11 H11 H 0 1 N N N N N N -32.847 11.778 20.918 -1.624 1.954  -2.161 H11 V1A 17 
V1A H12 H12 H 0 1 N N N N N N -34.218 11.347 17.170 -0.869 -3.043 -0.724 H12 V1A 18 
V1A H13 H13 H 0 1 N N N N N N -35.752 11.353 16.236 -2.590 -2.730 -1.052 H13 V1A 19 
V1A H14 H14 H 0 1 N N N N N N -35.150 12.871 16.984 -1.338 -1.947 -2.045 H14 V1A 20 
V1A H15 H15 H 0 1 N N N N N N -37.959 11.786 19.289 -1.854 -0.724 2.026  H15 V1A 21 
V1A H16 H16 H 0 1 N N N N N N -37.375 13.129 18.250 -2.967 -1.931 1.339  H16 V1A 22 
V1A H17 H17 H 0 1 N N N N N N -37.977 11.611 17.502 -1.269 -2.364 1.654  H17 V1A 23 
V1A S1  S1  S 0 1 N Y N N N N ?       ?      ?      2.647  0.265  -0.045 S1  V1A 24 
V1A O3  O3  O 0 1 N Y N N N N ?       ?      ?      2.083  1.164  -0.990 O3  V1A 25 
V1A C10 C10 C 0 1 N Y N N N N ?       ?      ?      2.554  0.958  1.628  C10 V1A 26 
V1A O2  O2  O 0 1 N Y N N N N ?       ?      ?      3.919  -0.329 -0.269 O2  V1A 27 
V1A H1  H1  H 0 1 N Y N N N N ?       ?      ?      2.852  0.200  2.353  H1  V1A 28 
V1A H2  H2  H 0 1 N Y N N N N ?       ?      ?      3.223  1.816  1.704  H2  V1A 29 
V1A H3  H3  H 0 1 N Y N N N N ?       ?      ?      1.532  1.275  1.834  H3  V1A 30 
# 
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 
V1A C8  C2  SING N N 1  
V1A S3  C3  SING N N 2  
V1A C9  C2  SING N N 3  
V1A C2  C3  SING N N 4  
V1A C2  N1  SING N N 5  
V1A C3  N4  DOUB N N 6  
V1A N1  O1  SING N N 7  
V1A N1  C5  SING N N 8  
V1A N4  C5  SING N N 9  
V1A C5  C7  SING N N 10 
V1A C5  C6  SING N N 11 
V1A C6  H6  SING N N 12 
V1A C6  H7  SING N N 13 
V1A C6  H8  SING N N 14 
V1A C7  H9  SING N N 15 
V1A C7  H10 SING N N 16 
V1A C7  H11 SING N N 17 
V1A C8  H12 SING N N 18 
V1A C8  H13 SING N N 19 
V1A C8  H14 SING N N 20 
V1A C9  H15 SING N N 21 
V1A C9  H16 SING N N 22 
V1A C9  H17 SING N N 23 
V1A S3  S1  SING N N 24 
V1A S1  O3  DOUB N N 25 
V1A S1  C10 SING N N 26 
V1A S1  O2  DOUB N N 27 
V1A C10 H1  SING N N 28 
V1A C10 H2  SING N N 29 
V1A C10 H3  SING N N 30 
# 
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 
V1A SMILES           ACDLabs              12.01 "ON1C(C(SS(=O)(=O)C)=NC1(C)C)(C)C"                                       
V1A InChI            InChI                1.03  "InChI=1S/C8H16N2O3S2/c1-7(2)6(14-15(5,12)13)9-8(3,4)10(7)11/h11H,1-5H3" 
V1A InChIKey         InChI                1.03  GGUBULNJTWFONN-UHFFFAOYSA-N                                              
V1A SMILES_CANONICAL CACTVS               3.370 "CC1(C)N=C(S[S](C)(=O)=O)C(C)(C)N1[O]"                                   
V1A SMILES           CACTVS               3.370 "CC1(C)N=C(S[S](C)(=O)=O)C(C)(C)N1[O]"                                   
V1A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(C(=NC(N1[O])(C)C)SS(=O)(=O)C)C"                                     
V1A SMILES           "OpenEye OEToolkits" 1.7.6 "CC1(C(=NC(N1[O])(C)C)SS(=O)(=O)C)C"                                     
# 
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 
V1A "SYSTEMATIC NAME" ACDLabs              12.01 "S-(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate" 
V1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-$l^{1}-oxidanyl-2,2,5,5-tetramethyl-4-methylsulfonylsulfanyl-imidazole"             
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V1A "Create component"   2009-11-09 RCSB 
V1A "Modify descriptor"  2011-06-04 RCSB 
V1A "Other modification" 2012-02-21 RCSB 
V1A "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            V1A 
_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               S3 
_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      ? 
# 
