data_51Q # _chem_comp.id 51Q _chem_comp.name "(2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TyC5-03 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-13 _chem_comp.pdbx_modified_date 2020-06-17 _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 217.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 51Q _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 5CHP _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 51Q O2 O1 O 0 1 N N N 20.103 8.642 -2.016 -4.313 -1.063 -0.647 O2 51Q 1 51Q C4 C1 C 0 1 N N N 19.903 8.613 -3.246 -3.420 -0.176 -0.182 C4 51Q 2 51Q O3 O2 O 0 1 N N N 20.923 9.168 -3.932 -3.784 0.926 0.156 O3 51Q 3 51Q C3 C2 C 0 1 N N S 18.651 8.043 -4.007 -1.965 -0.553 -0.080 C3 51Q 4 51Q C5 C3 C 0 1 N N N 17.927 9.261 -4.588 -1.741 -1.385 1.185 C5 51Q 5 51Q S S1 S 0 1 N N N 17.450 6.871 -3.216 -0.954 0.951 -0.002 S 51Q 6 51Q C C4 C 0 1 N N N 18.613 5.758 -2.746 0.692 0.324 -0.037 C 51Q 7 51Q C2 C5 C 0 1 N N N 18.293 4.970 -1.569 1.803 1.212 0.008 C2 51Q 8 51Q O1 O3 O 0 1 N N N 17.157 5.002 -1.146 1.640 2.419 0.072 O1 51Q 9 51Q N2 N1 N 0 1 N N N 19.285 4.248 -1.073 3.045 0.676 -0.022 N2 51Q 10 51Q C1 C6 C 0 1 N N N 20.509 4.207 -1.665 3.168 -0.678 -0.093 C1 51Q 11 51Q O O4 O 0 1 N N N 21.457 3.457 -1.197 4.398 -1.237 -0.124 O 51Q 12 51Q N1 N2 N 0 1 N N N 20.807 4.862 -2.813 2.103 -1.448 -0.132 N1 51Q 13 51Q N N3 N 0 1 N N N 19.804 5.697 -3.301 0.911 -0.972 -0.101 N 51Q 14 51Q H1 H1 H 0 1 N N N 20.941 9.055 -1.841 -5.235 -0.775 -0.694 H1 51Q 15 51Q H2 H2 H 0 1 N N N 19.045 7.474 -4.862 -1.679 -1.138 -0.954 H2 51Q 16 51Q H3 H3 H 0 1 N N N 17.034 8.929 -5.138 -0.688 -1.658 1.259 H3 51Q 17 51Q H4 H4 H 0 1 N N N 17.626 9.933 -3.771 -2.027 -0.800 2.059 H4 51Q 18 51Q H5 H5 H 0 1 N N N 18.601 9.796 -5.273 -2.349 -2.289 1.138 H5 51Q 19 51Q H6 H6 H 0 1 N N N 19.130 3.718 -0.239 3.830 1.245 0.007 H6 51Q 20 51Q H8 H8 H 0 1 N N N 22.214 3.509 -1.769 4.390 -2.202 -0.175 H8 51Q 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 51Q C5 C3 SING N N 1 51Q C3 C4 SING N N 2 51Q C3 S SING N N 3 51Q O3 C4 DOUB N N 4 51Q N N1 SING N N 5 51Q N C DOUB N N 6 51Q C4 O2 SING N N 7 51Q S C SING N N 8 51Q N1 C1 DOUB N N 9 51Q C C2 SING N N 10 51Q C1 O SING N N 11 51Q C1 N2 SING N N 12 51Q C2 O1 DOUB N N 13 51Q C2 N2 SING N N 14 51Q O2 H1 SING N N 15 51Q C3 H2 SING N N 16 51Q C5 H3 SING N N 17 51Q C5 H4 SING N N 18 51Q C5 H5 SING N N 19 51Q N2 H6 SING N N 20 51Q O H8 SING N N 21 # # 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 51Q SMILES ACDLabs 12.01 "OC(=O)C(SC=1C(=O)NC(O)=NN=1)C" 51Q InChI InChI 1.03 "InChI=1S/C6H7N3O4S/c1-2(5(11)12)14-4-3(10)7-6(13)9-8-4/h2H,1H3,(H,11,12)(H2,7,9,10,13)/t2-/m0/s1" 51Q InChIKey InChI 1.03 RHHZZMNGKMZLIA-REOHCLBHSA-N 51Q SMILES_CANONICAL CACTVS 3.385 "C[C@H](SC1=NN=C(O)NC1=O)C(O)=O" 51Q SMILES CACTVS 3.385 "C[CH](SC1=NN=C(O)NC1=O)C(O)=O" 51Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)O)SC1=NN=C(NC1=O)O" 51Q SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(=O)O)SC1=NN=C(NC1=O)O" # # 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 51Q "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid" 51Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[(3-oxidanyl-5-oxidanylidene-4H-1,2,4-triazin-6-yl)sulfanyl]propanoic 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 51Q "Create component" 2015-07-13 EBI 51Q "Initial release" 2016-10-19 RCSB 51Q "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 51Q _pdbx_chem_comp_synonyms.name TyC5-03 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##