data_VGL # _chem_comp.id VGL _chem_comp.name "PYRAZINE-2-CARBOXYLIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PYRAZINOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-15 _chem_comp.pdbx_modified_date 2021-03-01 _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 124.097 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VGL _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 2WTA _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 VGL C1 C1 C 0 1 Y N N -8.679 5.819 -15.761 -0.159 0.013 -0.001 C1 VGL 1 VGL C3 C3 C 0 1 Y N N -10.700 5.212 -16.642 1.776 -1.217 0.002 C3 VGL 2 VGL C4 C4 C 0 1 Y N N -11.283 5.264 -15.383 2.519 -0.045 -0.002 C4 VGL 3 VGL C2 C2 C 0 1 N N N -7.183 6.093 -15.971 -1.638 0.075 -0.000 C2 VGL 4 VGL C6 C6 C 0 1 Y N N -9.269 5.861 -14.490 0.591 1.189 0.000 C6 VGL 5 VGL O1 O1 O 0 1 N N N -6.429 5.713 -15.034 -2.200 1.151 0.001 O1 VGL 6 VGL O2 O2 O 0 1 N N N -6.768 6.590 -17.067 -2.360 -1.062 -0.002 O2 VGL 7 VGL N2 N2 N 0 1 Y N N -9.420 5.478 -16.819 0.459 -1.165 0.002 N2 VGL 8 VGL N5 N5 N 0 1 Y N N -10.565 5.594 -14.322 1.910 1.128 -0.000 N5 VGL 9 VGL H6 H6 H 0 1 N N N -8.664 6.114 -13.632 0.094 2.148 0.002 H6 VGL 10 VGL H3 H3 H 0 1 N N N -11.308 4.948 -17.495 2.278 -2.173 -0.000 H3 VGL 11 VGL H4 H4 H 0 1 N N N -12.332 5.033 -15.269 3.598 -0.091 -0.003 H4 VGL 12 VGL H2 H2 H 0 1 N N N -5.819 6.625 -17.060 -3.323 -0.970 -0.001 H2 VGL 13 # # 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 VGL C1 C2 SING N N 1 VGL C1 C6 SING Y N 2 VGL C1 N2 DOUB Y N 3 VGL C3 C4 DOUB Y N 4 VGL C3 N2 SING Y N 5 VGL C4 N5 SING Y N 6 VGL C2 O1 DOUB N N 7 VGL C2 O2 SING N N 8 VGL C6 N5 DOUB Y N 9 VGL C6 H6 SING N N 10 VGL C3 H3 SING N N 11 VGL C4 H4 SING N N 12 VGL O2 H2 SING N N 13 # # 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 VGL SMILES ACDLabs 10.04 "O=C(O)c1nccnc1" VGL SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1cnccn1" VGL SMILES CACTVS 3.352 "OC(=O)c1cnccn1" VGL SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cnc(cn1)C(=O)O" VGL SMILES "OpenEye OEToolkits" 1.6.1 "c1cnc(cn1)C(=O)O" VGL InChI InChI 1.03 "InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)" VGL InChIKey InChI 1.03 NIPZZXUFJPQHNH-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 VGL "SYSTEMATIC NAME" ACDLabs 10.04 "pyrazine-2-carboxylic acid" VGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "pyrazine-2-carboxylic 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 VGL "Create component" 2009-09-15 EBI VGL "Modify aromatic_flag" 2011-06-04 RCSB VGL "Modify descriptor" 2011-06-04 RCSB VGL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id VGL _pdbx_chem_comp_synonyms.name "PYRAZINOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##