data_NTM # _chem_comp.id NTM _chem_comp.name "QUINOLINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 167.119 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTM _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 1QPQ _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 NTM N1 N1 N 0 1 Y N N 39.303 36.257 19.477 -0.889 -0.064 -1.799 N1 NTM 1 NTM C2 C2 C 0 1 Y N N 40.647 36.100 19.455 -0.566 -0.035 -0.515 C2 NTM 2 NTM C3 C3 C 0 1 Y N N 41.337 35.730 20.613 0.778 0.066 -0.122 C3 NTM 3 NTM C4 C4 C 0 1 Y N N 40.599 35.566 21.801 1.766 0.123 -1.110 C4 NTM 4 NTM C5 C5 C 0 1 Y N N 39.208 35.756 21.773 1.372 0.082 -2.437 C5 NTM 5 NTM C6 C6 C 0 1 Y N N 38.591 36.084 20.567 0.024 -0.012 -2.745 C6 NTM 6 NTM C7 C7 C 0 1 N N N 41.331 36.348 18.174 -1.632 -0.096 0.513 C7 NTM 7 NTM O1 O1 O 0 1 N N N 41.056 35.770 17.123 -1.337 -0.166 1.689 O1 NTM 8 NTM O2 O2 O 0 1 N N N 42.206 37.228 18.185 -2.927 -0.075 0.144 O2 NTM 9 NTM C8 C8 C 0 1 N N N 42.832 35.478 20.699 1.142 0.106 1.310 C8 NTM 10 NTM O3 O3 O 0 1 N N N 43.431 34.978 19.667 0.648 0.942 2.039 O3 NTM 11 NTM O4 O4 O 0 1 N N N 43.452 35.731 21.775 2.023 -0.784 1.806 O4 NTM 12 NTM H4 H4 H 0 1 N N N 41.104 35.292 22.742 2.810 0.197 -0.845 H4 NTM 13 NTM H5 H5 H 0 1 N N N 38.605 35.648 22.690 2.109 0.124 -3.225 H5 NTM 14 NTM H6 H6 H 0 1 N N N 37.499 36.211 20.471 -0.282 -0.044 -3.780 H6 NTM 15 NTM HO2 HO2 H 0 1 N N N 42.647 37.387 17.358 -3.622 -0.115 0.815 HO2 NTM 16 NTM HO4 HO4 H 0 1 N N N 44.387 35.573 21.828 2.261 -0.758 2.742 HO4 NTM 17 # 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 NTM N1 C2 DOUB Y N 1 NTM N1 C6 SING Y N 2 NTM C2 C3 SING Y N 3 NTM C2 C7 SING N N 4 NTM C3 C4 DOUB Y N 5 NTM C3 C8 SING N N 6 NTM C4 C5 SING Y N 7 NTM C4 H4 SING N N 8 NTM C5 C6 DOUB Y N 9 NTM C5 H5 SING N N 10 NTM C6 H6 SING N N 11 NTM C7 O1 DOUB N N 12 NTM C7 O2 SING N N 13 NTM O2 HO2 SING N N 14 NTM C8 O3 DOUB N N 15 NTM C8 O4 SING N N 16 NTM O4 HO4 SING N N 17 # 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 NTM SMILES ACDLabs 10.04 "O=C(O)c1ncccc1C(=O)O" NTM SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1cccnc1C(O)=O" NTM SMILES CACTVS 3.341 "OC(=O)c1cccnc1C(O)=O" NTM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(nc1)C(=O)O)C(=O)O" NTM SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(nc1)C(=O)O)C(=O)O" NTM InChI InChI 1.03 "InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)" NTM InChIKey InChI 1.03 GJAWHXHKYYXBSV-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 NTM "SYSTEMATIC NAME" ACDLabs 10.04 "pyridine-2,3-dicarboxylic acid" NTM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "pyridine-2,3-dicarboxylic 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 NTM "Create component" 1999-07-08 EBI NTM "Modify descriptor" 2011-06-04 RCSB #