data_LEI
# 
_chem_comp.id                                    LEI 
_chem_comp.name                                  3-sulfanyl-D-valine 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H11 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         D-PENICILLAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-05-16 
_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                        149.211 
_chem_comp.one_letter_code                       V 
_chem_comp.three_letter_code                     LEI 
_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        3H5G 
_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 
LEI N   N   N 0 1 N N N Y Y N 8.250  2.214  6.256 0.162  1.873  -0.452 N   LEI 1  
LEI CA  CA  C 0 1 N N S Y N N 8.363  0.864  5.684 0.328  0.424  -0.622 CA  LEI 2  
LEI CB  CB  C 0 1 N N N N N N 8.922  -0.190 6.650 -0.707 -0.312 0.232  CB  LEI 3  
LEI C8  C8  C 0 1 N N N N N N 8.200  -0.136 7.987 -0.456 -1.819 0.152  C8  LEI 4  
LEI C9  C9  C 0 1 N N N N N N 10.413 -0.008 6.883 -0.588 0.149  1.686  C9  LEI 5  
LEI SG  SG  S 0 1 N N N N N N 8.633  -1.816 5.953 -2.372 0.057  -0.386 SG  LEI 6  
LEI C   C   C 0 1 N N N Y N Y 8.892  0.909  4.252 1.714  0.022  -0.189 C   LEI 7  
LEI O   O   O 0 1 N N N Y N Y 9.931  0.330  3.898 2.352  0.744  0.540  O   LEI 8  
LEI H   HN  H 0 1 N N N Y Y N 8.224  2.153  7.254 -0.736 2.178  -0.796 HN  LEI 9  
LEI H2  HN2 H 0 1 N Y N Y Y N 9.039  2.762  5.976 0.290  2.141  0.513  HNA LEI 10 
LEI HA  HA  H 0 1 N N N Y N N 7.353  0.448  5.555 0.185  0.162  -1.671 HA  LEI 11 
LEI H8  H8  H 0 1 N N N N N N 8.938  -0.123 8.803 0.545  -2.041 0.523  H8  LEI 12 
LEI H8A H8A H 0 1 N N N N N N 7.585  0.775  8.035 -1.193 -2.343 0.760  H8A LEI 13 
LEI H8B H8B H 0 1 N N N N N N 7.555  -1.021 8.091 -0.540 -2.147 -0.884 H8B LEI 14 
LEI H9  H9  H 0 1 N N N N N N 10.933 0.036  5.915 -0.767 1.223  1.743  H9  LEI 15 
LEI H9A H9A H 0 1 N N N N N N 10.586 0.928  7.435 -1.326 -0.375 2.294  H9A LEI 16 
LEI H9B H9B H 0 1 N N N N N N 10.799 -0.856 7.468 0.412  -0.073 2.057  H9B LEI 17 
LEI HSG HSG H 0 1 N N N N N N 8.563  -1.727 4.658 -3.165 -0.644 0.445  HSG LEI 18 
LEI OXT OXT O 0 1 N Y N Y N Y 8.157  1.652  3.276 2.240  -1.139 -0.611 O2  LEI 19 
LEI HXT HXT H 0 1 N Y N Y N Y 8.597  1.594  2.436 3.132  -1.354 -0.306 H11 LEI 20 
# 
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 
LEI N   H   SING N N 1  
LEI N   H2  SING N N 2  
LEI CA  N   SING N N 3  
LEI CA  CB  SING N N 4  
LEI CA  HA  SING N N 5  
LEI CB  C9  SING N N 6  
LEI CB  C8  SING N N 7  
LEI C8  H8  SING N N 8  
LEI C8  H8A SING N N 9  
LEI C8  H8B SING N N 10 
LEI C9  H9  SING N N 11 
LEI C9  H9A SING N N 12 
LEI C9  H9B SING N N 13 
LEI SG  CB  SING N N 14 
LEI SG  HSG SING N N 15 
LEI C   CA  SING N N 16 
LEI C   OXT SING N N 17 
LEI O   C   DOUB N N 18 
LEI OXT HXT SING N N 19 
# 
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 
LEI SMILES           ACDLabs              10.04 "O=C(O)C(N)C(S)(C)C"                                                      
LEI SMILES_CANONICAL CACTVS               3.341 "CC(C)(S)[C@@H](N)C(O)=O"                                                 
LEI SMILES           CACTVS               3.341 "CC(C)(S)[CH](N)C(O)=O"                                                   
LEI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)([C@H](C(=O)O)N)S"                                                  
LEI SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)(C(C(=O)O)N)S"                                                      
LEI InChI            InChI                1.03  "InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1" 
LEI InChIKey         InChI                1.03  VVNCNSJFMMFHPL-VKHMYHEASA-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 
LEI "SYSTEMATIC NAME" ACDLabs              10.04 3-sulfanyl-D-valine                              
LEI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-methyl-3-sulfanyl-butanoic 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 
LEI "Create component"  2009-05-16 RCSB 
LEI "Modify descriptor" 2011-06-04 RCSB 
LEI "Modify synonyms"   2020-06-05 PDBE 
LEI "Modify backbone"   2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      LEI 
_pdbx_chem_comp_synonyms.name         D-PENICILLAMINE 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
