data_DHL
# 
_chem_comp.id                                    DHL 
_chem_comp.name                                  2-AMINO-ETHANETHIOL 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C2 H7 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2,3-DESHYDROLANTHIONINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-11-22 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         SEA 
_chem_comp.formula_weight                        77.149 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     DHL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QOW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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.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 
DHL N   N   N 0 1 N N N 13.120 17.000 -13.635 -0.113 -0.043 2.415  N   DHL 1  
DHL CA  CA  C 0 1 N N N 14.216 17.328 -14.462 0.490  -0.001 1.076  CA  DHL 2  
DHL CB  CB  C 0 1 N N N 14.612 18.544 -14.729 -0.612 -0.039 0.017  CB  DHL 3  
DHL SG  SG  S 0 1 N N N 13.898 19.973 -14.130 0.132  0.012  -1.635 SG  DHL 4  
DHL HN1 1HN H 0 1 N N N 12.810 16.050 -13.426 -0.627 0.817  2.528  HN1 DHL 5  
DHL HN2 2HN H 0 1 N N N 12.311 17.498 -14.006 0.647  -0.016 3.077  HN2 DHL 6  
DHL HA2 2HA H 0 1 N N N 15.100 16.783 -14.055 1.067  0.917  0.967  HA2 DHL 7  
DHL HA3 3HA H 0 1 N N N 14.042 16.823 -15.441 1.148  -0.860 0.947  HA3 DHL 8  
DHL HB2 2HB H 0 1 N N N 15.693 18.592 -14.460 -1.189 -0.958 0.127  HB2 DHL 9  
DHL HB3 3HB H 0 1 N N N 14.625 18.637 -15.840 -1.270 0.820  0.147  HB3 DHL 10 
DHL HS  HS  H 0 1 N N N 14.186 20.857 -14.324 -0.977 -0.029 -2.393 HS  DHL 11 
# 
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 
DHL N  CA  SING N N 1  
DHL N  HN1 SING N N 2  
DHL N  HN2 SING N N 3  
DHL CA CB  SING N N 4  
DHL CA HA2 SING N N 5  
DHL CA HA3 SING N N 6  
DHL CB SG  SING N N 7  
DHL CB HB2 SING N N 8  
DHL CB HB3 SING N N 9  
DHL SG HS  SING N N 10 
# 
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 
DHL SMILES           ACDLabs              10.04 SCCN                              
DHL InChI            InChI                1.02b InChI=1/C2H7NS/c3-1-2-4/h4H,1-3H2 
DHL InChIKey         InChI                1.02b UFULAYFCSOUIOV-UHFFFAOYAX         
DHL SMILES_CANONICAL CACTVS               3.341 NCCS                              
DHL SMILES           CACTVS               3.341 NCCS                              
DHL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CS)N"                          
DHL SMILES           "OpenEye OEToolkits" 1.5.0 "C(CS)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 
DHL "SYSTEMATIC NAME" ACDLabs              10.04 2-aminoethanethiol 
DHL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-aminoethanethiol 
# 
