data_GL3
# 
_chem_comp.id                                    GL3 
_chem_comp.name                                  THIOGLYCIN 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H5 N O S" 
_chem_comp.mon_nstd_parent_comp_id               GLY 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         ? 
_chem_comp.formula_weight                        91.132 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     GL3 
_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        1E6Y 
_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.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 
GL3 CA  CA  C 0 1 N N N 32.295 84.530 58.805 0.823  -0.015 1.062  CA  GL3 1  
GL3 N   N   N 0 1 N N N 31.690 85.468 59.736 0.134  -0.034 2.359  N   GL3 2  
GL3 C   C   C 0 1 N N N 32.218 83.096 59.281 -0.195 -0.010 -0.047 C   GL3 3  
GL3 O   O   O 0 1 N Y N 31.113 82.747 59.931 -1.380 -0.021 0.215  O   GL3 4  
GL3 S   S   S 0 1 N N N 33.284 82.099 58.554 0.317  0.010  -1.680 S   GL3 5  
GL3 HA1 1HA H 0 1 N N N 31.852 84.636 57.787 1.441  0.879  0.992  HA1 GL3 6  
GL3 HA2 2HA H 0 1 N N N 33.347 84.818 58.576 1.453  -0.900 0.973  HA2 GL3 7  
GL3 H   1HN H 0 1 N N N 31.741 86.434 59.415 0.851  -0.036 3.069  H   GL3 8  
GL3 H2  2HN H 0 1 N Y N 32.095 85.370 60.667 -0.352 0.846  2.442  H2  GL3 9  
GL3 HS  HS  H 0 1 N N N 33.235 81.198 58.852 -0.933 0.008  -2.330 HS  GL3 10 
# 
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 
GL3 CA N   SING N N 1 
GL3 CA C   SING N N 2 
GL3 CA HA1 SING N N 3 
GL3 CA HA2 SING N N 4 
GL3 N  H   SING N N 5 
GL3 N  H2  SING N N 6 
GL3 C  O   DOUB N N 7 
GL3 C  S   SING N N 8 
GL3 S  HS  SING N N 9 
# 
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 
GL3 SMILES           ACDLabs              10.04 "O=C(S)CN"                                        
GL3 InChI            InChI                1.02b "InChI=1/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h5H" 
GL3 InChIKey         InChI                1.02b CYFJIBWZIQDUSZ-JSWHHWTPCO                         
GL3 SMILES_CANONICAL CACTVS               3.341 "NCC(S)=O"                                        
GL3 SMILES           CACTVS               3.341 "NCC(S)=O"                                        
GL3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)S)N"                                      
GL3 SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(=O)S)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 
GL3 "SYSTEMATIC NAME" ACDLabs              10.04 "aminoethanethioic S-acid"   
GL3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminoethanethioic S-acid" 
# 
