data_4SV # _chem_comp.id 4SV _chem_comp.name "3-AMINOPYRIDINE-4-CARBOXYLIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-27 _chem_comp.pdbx_modified_date 2016-01-22 _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 138.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4SV _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 5FP9 _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 4SV O2 O2 O 0 1 N N N 11.126 0.353 17.985 2.240 -0.842 0.094 O2 4SV 1 4SV C6 C6 C 0 1 N N N 11.360 1.540 17.820 1.654 0.218 0.010 C6 4SV 2 4SV O1 O1 O 0 1 N N N 12.558 2.026 17.489 2.351 1.368 -0.083 O1 4SV 3 4SV C5 C5 C 0 1 Y N N 10.268 2.547 18.007 0.178 0.247 0.006 C5 4SV 4 4SV C1 C1 C 0 1 Y N N 10.348 3.859 17.480 -0.569 -0.944 -0.017 C1 4SV 5 4SV N1 N1 N 0 1 N N N 11.431 4.282 16.763 0.067 -2.178 -0.037 N1 4SV 6 4SV C4 C4 C 0 1 Y N N 9.125 2.200 18.726 -0.519 1.461 0.031 C4 4SV 7 4SV C3 C3 C 0 1 Y N N 8.118 3.151 18.900 -1.898 1.442 0.027 C3 4SV 8 4SV N2 N2 N 0 1 Y N N 8.180 4.395 18.408 -2.565 0.304 -0.000 N2 4SV 9 4SV C2 C2 C 0 1 Y N N 9.282 4.710 17.717 -1.959 -0.863 -0.020 C2 4SV 10 4SV H1 H1 H 0 1 N N N 13.178 1.311 17.406 3.315 1.298 -0.080 H1 4SV 11 4SV H4 H4 H 0 1 N N N 9.020 1.209 19.143 0.016 2.399 0.054 H4 4SV 12 4SV H11N H11N H 0 0 N N N 11.295 5.232 16.482 1.033 -2.227 0.046 H11N 4SV 13 4SV H12N H12N H 0 0 N N N 12.252 4.217 17.330 -0.453 -2.990 -0.133 H12N 4SV 14 4SV H2 H2 H 0 1 N N N 9.345 5.709 17.311 -2.546 -1.769 -0.037 H2 4SV 15 4SV H3 H3 H 0 1 N N N 7.241 2.868 19.462 -2.442 2.375 0.047 H3 4SV 16 # 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 4SV O2 C6 DOUB N N 1 4SV C6 O1 SING N N 2 4SV C6 C5 SING N N 3 4SV C5 C1 SING Y N 4 4SV C5 C4 DOUB Y N 5 4SV C1 N1 SING N N 6 4SV C1 C2 DOUB Y N 7 4SV C4 C3 SING Y N 8 4SV C3 N2 DOUB Y N 9 4SV N2 C2 SING Y N 10 4SV O1 H1 SING N N 11 4SV C4 H4 SING N N 12 4SV N1 H11N SING N N 13 4SV N1 H12N SING N N 14 4SV C2 H2 SING N N 15 4SV C3 H3 SING N N 16 # 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 4SV InChI InChI 1.03 "InChI=1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)" 4SV InChIKey InChI 1.03 FYEQKMAVRYRMBL-UHFFFAOYSA-N 4SV SMILES_CANONICAL CACTVS 3.385 "Nc1cnccc1C(O)=O" 4SV SMILES CACTVS 3.385 "Nc1cnccc1C(O)=O" 4SV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cncc(c1C(=O)O)N" 4SV SMILES "OpenEye OEToolkits" 1.7.6 "c1cncc(c1C(=O)O)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 4SV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-azanylpyridine-4-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 4SV "Create component" 2015-11-27 EBI 4SV "Initial release" 2016-01-27 RCSB #