data_QM1 # _chem_comp.id QM1 _chem_comp.name "3-(carboxymethyl)pyridine-2-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-18 _chem_comp.pdbx_modified_date 2020-01-24 _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 181.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QM1 _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 6UZG _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 QM1 C C1 C 0 1 Y N N 32.691 71.712 13.191 2.320 1.888 0.006 C QM1 1 QM1 O O1 O 0 1 N N N 36.961 72.268 10.500 -1.019 -1.714 -0.443 O QM1 2 QM1 N N1 N 0 1 Y N N 34.567 73.160 12.910 2.170 -0.436 0.324 N QM1 3 QM1 C1 C2 C 0 1 Y N N 33.188 70.869 12.204 1.010 1.928 -0.442 C1 QM1 4 QM1 C2 C3 C 0 1 Y N N 34.390 71.158 11.563 0.293 0.743 -0.496 C2 QM1 5 QM1 C3 C4 C 0 1 Y N N 35.040 72.340 11.949 0.911 -0.441 -0.100 C3 QM1 6 QM1 C4 C5 C 0 1 Y N N 33.408 72.831 13.508 2.872 0.674 0.386 C4 QM1 7 QM1 C5 C6 C 0 1 N N N 36.299 72.888 11.312 0.159 -1.715 -0.151 C5 QM1 8 QM1 C6 C7 C 0 1 N N N 34.921 70.185 10.528 -1.135 0.734 -0.977 C6 QM1 9 QM1 C7 C8 C 0 1 N N N 35.772 69.078 11.111 -2.064 0.677 0.209 C7 QM1 10 QM1 O1 O2 O 0 1 N N N 36.591 74.120 11.673 0.783 -2.877 0.125 O1 QM1 11 QM1 O2 O3 O 0 1 N N N 36.413 68.298 10.450 -1.612 0.645 1.329 O2 QM1 12 QM1 O3 O4 O 0 1 N N N 35.773 69.050 12.395 -3.393 0.660 0.020 O3 QM1 13 QM1 H1 H1 H 0 1 N N N 31.762 71.488 13.694 2.907 2.793 0.056 H1 QM1 14 QM1 H2 H2 H 0 1 N N N 32.637 69.981 11.932 0.557 2.861 -0.743 H2 QM1 15 QM1 H3 H3 H 0 1 N N N 33.025 73.484 14.278 3.894 0.639 0.732 H3 QM1 16 QM1 H4 H4 H 0 1 N N N 35.530 70.746 9.804 -1.332 1.642 -1.548 H4 QM1 17 QM1 H5 H5 H 0 1 N N N 34.065 69.728 10.010 -1.301 -0.137 -1.611 H5 QM1 18 QM1 H6 H6 H 0 1 N N N 37.366 74.411 11.208 0.250 -3.683 0.079 H6 QM1 19 QM1 H7 H7 H 0 1 N N N 36.336 68.347 12.696 -3.948 0.623 0.811 H7 QM1 20 # # 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 QM1 O2 C7 DOUB N N 1 QM1 O C5 DOUB N N 2 QM1 C6 C7 SING N N 3 QM1 C6 C2 SING N N 4 QM1 C7 O3 SING N N 5 QM1 C5 O1 SING N N 6 QM1 C5 C3 SING N N 7 QM1 C2 C3 DOUB Y N 8 QM1 C2 C1 SING Y N 9 QM1 C3 N SING Y N 10 QM1 C1 C DOUB Y N 11 QM1 N C4 DOUB Y N 12 QM1 C C4 SING Y N 13 QM1 C H1 SING N N 14 QM1 C1 H2 SING N N 15 QM1 C4 H3 SING N N 16 QM1 C6 H4 SING N N 17 QM1 C6 H5 SING N N 18 QM1 O1 H6 SING N N 19 QM1 O3 H7 SING N N 20 # # 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 QM1 SMILES ACDLabs 12.01 "c1cnc(c(c1)CC(O)=O)C(=O)O" QM1 InChI InChI 1.03 "InChI=1S/C8H7NO4/c10-6(11)4-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13)" QM1 InChIKey InChI 1.03 HQPMJFFEXJELOQ-UHFFFAOYSA-N QM1 SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1cccnc1C(O)=O" QM1 SMILES CACTVS 3.385 "OC(=O)Cc1cccnc1C(O)=O" QM1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)C(=O)O)CC(=O)O" QM1 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)C(=O)O)CC(=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 QM1 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(carboxymethyl)pyridine-2-carboxylic acid" QM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(2-hydroxy-2-oxoethyl)pyridine-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 QM1 "Create component" 2019-11-18 RCSB QM1 "Initial release" 2020-01-29 RCSB ##