data_QDD # _chem_comp.id QDD _chem_comp.name "2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-24 _chem_comp.pdbx_modified_date 2019-09-13 _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 230.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QDD _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 6HZX _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 QDD OD1 O1 O 0 1 N N N 45.809 40.497 11.459 -2.622 0.380 1.380 OD1 QDD 1 QDD CG C1 C 0 1 N N N 45.785 41.485 12.228 -3.171 0.405 0.304 CG QDD 2 QDD OD2 O2 O 0 1 N N N 46.453 42.538 12.147 -4.511 0.367 0.234 OD2 QDD 3 QDD CB C2 C 0 1 N N N 44.930 41.385 13.416 -2.352 0.484 -0.959 CB QDD 4 QDD C8 C3 C 0 1 Y N N 43.695 42.005 13.126 -0.887 0.520 -0.606 C8 QDD 5 QDD C9 C4 C 0 1 Y N N 43.645 43.390 13.312 -0.223 1.706 -0.495 C9 QDD 6 QDD C10 C5 C 0 1 Y N N 42.468 44.100 13.125 1.143 1.713 -0.164 C10 QDD 7 QDD C C6 C 0 1 N N N 42.390 45.483 13.363 1.850 3.003 -0.047 C QDD 8 QDD O O3 O 0 1 N N N 43.396 46.185 13.369 3.028 3.024 0.237 O QDD 9 QDD N11 N1 N 0 1 Y N N 41.375 43.411 12.781 1.808 0.591 0.043 N11 QDD 10 QDD C7 C7 C 0 1 Y N N 41.354 42.074 12.577 1.211 -0.594 -0.052 C7 QDD 11 QDD C6 C8 C 0 1 Y N N 42.519 41.327 12.752 -0.169 -0.670 -0.377 C6 QDD 12 QDD C5 C9 C 0 1 Y N N 42.441 39.947 12.549 -0.791 -1.924 -0.474 C5 QDD 13 QDD C4 C10 C 0 1 Y N N 41.240 39.336 12.179 -0.071 -3.060 -0.257 C4 QDD 14 QDD C3 C11 C 0 1 Y N N 40.082 40.077 12.001 1.282 -3.003 0.062 C3 QDD 15 QDD C2 C12 C 0 1 Y N N 40.131 41.459 12.220 1.930 -1.792 0.178 C2 QDD 16 QDD N N2 N 0 1 N N N 39.089 42.338 12.053 3.283 -1.748 0.498 N QDD 17 QDD H1 H1 H 0 1 N N N 47.017 42.498 11.384 -4.993 0.321 1.070 H1 QDD 18 QDD H2 H2 H 0 1 N N N 44.765 40.327 13.668 -2.555 -0.390 -1.579 H2 QDD 19 QDD H3 H3 H 0 1 N N N 45.411 41.893 14.265 -2.616 1.388 -1.507 H3 QDD 20 QDD H4 H4 H 0 1 N N N 44.540 43.917 13.607 -0.746 2.637 -0.660 H4 QDD 21 QDD H5 H5 H 0 1 N N N 41.426 45.936 13.544 1.318 3.928 -0.214 H5 QDD 22 QDD H6 H6 H 0 1 N N N 43.325 39.341 12.680 -1.840 -1.988 -0.721 H6 QDD 23 QDD H7 H7 H 0 1 N N N 41.213 38.267 12.029 -0.558 -4.021 -0.335 H7 QDD 24 QDD H8 H8 H 0 1 N N N 39.162 39.599 11.700 1.830 -3.918 0.230 H8 QDD 25 QDD H9 H9 H 0 1 N N N 39.394 43.264 12.277 3.775 -2.571 0.641 H9 QDD 26 QDD H10 H10 H 0 1 N N N 38.779 42.310 11.103 3.735 -0.893 0.578 H10 QDD 27 # # 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 QDD OD1 CG DOUB N N 1 QDD C3 C4 DOUB Y N 2 QDD C3 C2 SING Y N 3 QDD N C2 SING N N 4 QDD OD2 CG SING N N 5 QDD C4 C5 SING Y N 6 QDD C2 C7 DOUB Y N 7 QDD CG CB SING N N 8 QDD C5 C6 DOUB Y N 9 QDD C7 C6 SING Y N 10 QDD C7 N11 SING Y N 11 QDD C6 C8 SING Y N 12 QDD N11 C10 DOUB Y N 13 QDD C10 C9 SING Y N 14 QDD C10 C SING N N 15 QDD C8 C9 DOUB Y N 16 QDD C8 CB SING N N 17 QDD C O DOUB N N 18 QDD OD2 H1 SING N N 19 QDD CB H2 SING N N 20 QDD CB H3 SING N N 21 QDD C9 H4 SING N N 22 QDD C H5 SING N N 23 QDD C5 H6 SING N N 24 QDD C4 H7 SING N N 25 QDD C3 H8 SING N N 26 QDD N H9 SING N N 27 QDD N H10 SING N N 28 # # 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 QDD InChI InChI 1.03 "InChI=1S/C12H10N2O3/c13-10-3-1-2-9-7(5-11(16)17)4-8(6-15)14-12(9)10/h1-4,6H,5,13H2,(H,16,17)" QDD InChIKey InChI 1.03 DUFBLPKLVQQBPI-UHFFFAOYSA-N QDD SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2c(CC(O)=O)cc(C=O)nc12" QDD SMILES CACTVS 3.385 "Nc1cccc2c(CC(O)=O)cc(C=O)nc12" QDD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc(nc2c(c1)N)C=O)CC(=O)O" QDD SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc(nc2c(c1)N)C=O)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id QDD _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic 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 QDD "Create component" 2018-10-24 EBI QDD "Initial release" 2019-09-18 RCSB ##