data_81S
# 
_chem_comp.id                                    81S 
_chem_comp.name                                  "(4S)-4,5-disulfanyl-L-norvaline" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H11 N O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-02-19 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        181.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     81S 
_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        4OS1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
81S N   N   N 0 1 N N N Y Y N 31.181 19.870 -8.541  -1.528 -1.033 1.518  N   81S 1  
81S CA  CA  C 0 1 N N S Y N N 30.593 18.522 -8.608  -1.547 -0.018 0.455  CA  81S 2  
81S CB  CB  C 0 1 N N N N N N 29.163 18.575 -8.888  -0.465 -0.340 -0.577 CB  81S 3  
81S CG  CG  C 0 1 N N S N N N 28.425 17.295 -8.987  0.914  -0.218 0.075  CG  81S 4  
81S CD1 CD1 C 0 1 N N N N N N 28.361 16.614 -7.606  1.989  -0.660 -0.920 CD1 81S 5  
81S SE  SE  S 0 1 N N N N N N 27.881 15.005 -7.577  3.624  -0.515 -0.148 SE  81S 6  
81S SD2 SD2 S 0 1 N N N N N N 26.906 17.568 -9.689  1.206  1.507  0.553  SD2 81S 7  
81S C   C   C 0 1 N N N Y N Y 31.221 17.999 -9.701  -2.897 -0.019 -0.215 C   81S 8  
81S O   O   O 0 1 N N N Y N Y 31.411 18.668 -10.720 -3.619 -0.982 -0.119 O   81S 9  
81S H   H1  H 0 1 N N N Y Y N 30.793 20.365 -7.764  -1.703 -1.953 1.142  H1  81S 10 
81S H2  H2  H 0 1 N Y N Y Y N 32.172 19.796 -8.428  -0.656 -1.009 2.025  H2  81S 11 
81S HA  H4  H 0 1 N N N Y N N 30.798 17.956 -7.688  -1.356 0.964  0.887  H4  81S 12 
81S H5  H5  H 0 1 N N N N N N 29.037 19.100 -9.846  -0.604 -1.357 -0.945 H5  81S 13 
81S H6  H6  H 0 1 N N N N N N 28.694 19.161 -8.084  -0.537 0.360  -1.409 H6  81S 14 
81S H7  H7  H 0 1 N N N N N N 28.967 16.626 -9.672  0.955  -0.853 0.960  H7  81S 15 
81S H8  H8  H 0 1 N N N N N N 29.365 16.670 -7.161  1.814  -1.697 -1.208 H8  81S 16 
81S H9  H9  H 0 1 N N N N N N 27.653 17.184 -6.986  1.948  -0.025 -1.806 H9  81S 17 
81S H10 H10 H 0 1 N Y N N N N 27.928 14.732 -6.307  4.456  -0.930 -1.120 H10 81S 18 
81S H11 H11 H 0 1 N Y N N N N 26.396 16.372 -9.704  1.128  2.163  -0.618 H11 81S 19 
81S OXT OXT O 0 1 N Y N Y N Y ?      ?      ?       -3.297 1.052  -0.919 OXT 81S 20 
81S HXT H3  H 0 1 N Y N Y N Y ?      ?      ?       -4.170 1.006  -1.331 H3  81S 21 
# 
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 
81S O   C   DOUB N N 1  
81S C   CA  SING N N 2  
81S SD2 CG  SING N N 3  
81S CG  CB  SING N N 4  
81S CG  CD1 SING N N 5  
81S CB  CA  SING N N 6  
81S CA  N   SING N N 7  
81S CD1 SE  SING N N 8  
81S N   H   SING N N 9  
81S N   H2  SING N N 10 
81S CA  HA  SING N N 11 
81S CB  H5  SING N N 12 
81S CB  H6  SING N N 13 
81S CG  H7  SING N N 14 
81S CD1 H8  SING N N 15 
81S CD1 H9  SING N N 16 
81S SE  H10 SING N N 17 
81S SD2 H11 SING N N 18 
81S C   OXT SING N N 19 
81S OXT HXT SING N N 20 
# 
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 
81S SMILES           ACDLabs              12.01 "O=C(O)C(N)CC(S)CS"                                                                 
81S InChI            InChI                1.03  "InChI=1S/C5H11NO2S2/c6-4(5(7)8)1-3(10)2-9/h3-4,9-10H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1" 
81S InChIKey         InChI                1.03  JVFQVJUNUZLFFO-IMJSIDKUSA-N                                                         
81S SMILES_CANONICAL CACTVS               3.385 "N[C@@H](C[C@H](S)CS)C(O)=O"                                                        
81S SMILES           CACTVS               3.385 "N[CH](C[CH](S)CS)C(O)=O"                                                           
81S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H](CS)S)[C@@H](C(=O)O)N"                                                     
81S SMILES           "OpenEye OEToolkits" 1.7.6 "C(C(CS)S)C(C(=O)O)N"                                                               
# 
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 
81S "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-4,5-disulfanyl-L-norvaline"                  
81S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4S)-2-azanyl-4,5-bis(sulfanyl)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 
81S "Create component" 2014-02-19 RCSB 
81S "Initial release"  2014-09-24 RCSB 
81S "Modify backbone"  2023-11-03 PDBE 
# 
