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 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 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.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 GL3 CA CA C 0 1 N N N Y 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 Y Y 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 Y N Y 32.218 83.096 59.281 -0.195 -0.010 -0.047 C GL3 3 GL3 O O O 0 1 N Y N Y N Y 31.113 82.747 59.931 -1.380 -0.021 0.215 O GL3 4 GL3 S S S 0 1 N N N Y N Y 33.284 82.099 58.554 0.317 0.010 -1.680 S GL3 5 GL3 HA1 1HA H 0 1 N N N Y 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 Y 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 Y Y 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 Y 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 Y N Y 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 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" GL3 InChI InChI 1.03 "InChI=1S/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)" GL3 InChIKey InChI 1.03 CYFJIBWZIQDUSZ-UHFFFAOYSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GL3 "Create component" 1999-07-08 RCSB GL3 "Modify descriptor" 2011-06-04 RCSB GL3 "Modify backbone" 2023-11-03 PDBE #