data_NMJ # _chem_comp.id NMJ _chem_comp.name "6-chloropyrazine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H3 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-20 _chem_comp.pdbx_modified_date 2020-01-31 _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 158.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NMJ _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 6P02 _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 NMJ C01 C1 C 0 1 Y N N 46.499 -46.750 0.534 0.827 1.588 -0.002 C01 NMJ 1 NMJ C02 C2 C 0 1 Y N N 47.539 -45.845 0.709 0.928 0.198 -0.000 C02 NMJ 2 NMJ N03 N1 N 0 1 Y N N 47.468 -44.519 0.702 -0.176 -0.546 0.000 N03 NMJ 3 NMJ C04 C3 C 0 1 Y N N 46.236 -44.098 0.528 -1.360 0.035 -0.000 C04 NMJ 4 NMJ C05 C4 C 0 1 Y N N 45.169 -44.963 0.352 -1.456 1.421 -0.002 C05 NMJ 5 NMJ N06 N2 N 0 1 Y N N 45.301 -46.281 0.364 -0.363 2.162 0.003 N06 NMJ 6 NMJ CL07 CL1 CL 0 0 N N N 45.945 -42.380 0.490 -2.800 -0.934 -0.000 CL07 NMJ 7 NMJ C08 C5 C 0 1 N N N 48.891 -46.364 0.858 2.259 -0.450 -0.000 C08 NMJ 8 NMJ O09 O1 O 0 1 N N N 49.151 -47.540 0.464 3.265 0.230 -0.001 O09 NMJ 9 NMJ O10 O2 O 0 1 N N N 49.700 -45.507 1.213 2.354 -1.793 0.001 O10 NMJ 10 NMJ H1 H1 H 0 1 N N N 46.683 -47.814 0.539 1.720 2.195 -0.002 H1 NMJ 11 NMJ H2 H2 H 0 1 N N N 44.185 -44.544 0.198 -2.427 1.894 0.002 H2 NMJ 12 NMJ H3 H3 H 0 1 N N N 50.581 -45.857 1.150 3.245 -2.170 0.001 H3 NMJ 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 NMJ C05 N06 DOUB Y N 1 NMJ C05 C04 SING Y N 2 NMJ N06 C01 SING Y N 3 NMJ O09 C08 DOUB N N 4 NMJ CL07 C04 SING N N 5 NMJ C04 N03 DOUB Y N 6 NMJ C01 C02 DOUB Y N 7 NMJ N03 C02 SING Y N 8 NMJ C02 C08 SING N N 9 NMJ C08 O10 SING N N 10 NMJ C01 H1 SING N N 11 NMJ C05 H2 SING N N 12 NMJ O10 H3 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 NMJ SMILES ACDLabs 12.01 "c1c(C(O)=O)nc(cn1)Cl" NMJ InChI InChI 1.03 "InChI=1S/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)" NMJ InChIKey InChI 1.03 KGGYMBKTQCLOTE-UHFFFAOYSA-N NMJ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cncc(Cl)n1" NMJ SMILES CACTVS 3.385 "OC(=O)c1cncc(Cl)n1" NMJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nc(cn1)Cl)C(=O)O" NMJ SMILES "OpenEye OEToolkits" 2.0.7 "c1c(nc(cn1)Cl)C(=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 NMJ "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloropyrazine-2-carboxylic acid" NMJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-chloranylpyrazine-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 NMJ "Create component" 2019-05-20 RCSB NMJ "Initial release" 2020-02-05 RCSB ##