data_KU1 # _chem_comp.id KU1 _chem_comp.name "N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-14 _chem_comp.pdbx_modified_date 2019-04-19 _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 247.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KU1 _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 6NMQ _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 KU1 C1 C1 C 0 1 N N N 23.659 11.287 6.188 4.711 -0.488 -0.002 C1 KU1 1 KU1 C2 C2 C 0 1 N N N 23.183 11.840 4.832 3.675 0.607 -0.001 C2 KU1 2 KU1 O1 O1 O 0 1 N N N 22.785 11.185 7.050 6.017 -0.176 0.004 O1 KU1 3 KU1 O2 O2 O 0 1 N N N 24.849 10.927 6.244 4.366 -1.646 -0.004 O2 KU1 4 KU1 O3 O3 O 0 1 N N N 21.791 12.813 2.635 1.375 2.016 0.002 O3 KU1 5 KU1 C10 C3 C 0 1 Y N N 17.548 13.112 4.524 -2.599 0.375 -0.001 C10 KU1 6 KU1 C11 C4 C 0 1 N N N 18.864 12.512 4.688 -1.298 1.069 0.000 C11 KU1 7 KU1 C3 C5 C 0 1 N N N 21.190 12.592 3.706 1.247 0.806 -0.000 C3 KU1 8 KU1 C4 C6 C 0 1 N N N 19.825 13.015 3.705 -0.101 0.208 -0.001 C4 KU1 9 KU1 C5 C7 C 0 1 Y N N 17.345 14.076 3.509 -2.582 -1.034 0.003 C5 KU1 10 KU1 C6 C8 C 0 1 Y N N 16.111 14.676 3.307 -3.791 -1.724 0.002 C6 KU1 11 KU1 C7 C9 C 0 1 Y N N 15.013 14.332 4.133 -4.977 -1.023 -0.002 C7 KU1 12 KU1 C8 C10 C 0 1 Y N N 15.230 13.365 5.105 -4.983 0.365 -0.005 C8 KU1 13 KU1 C9 C11 C 0 1 Y N N 16.456 12.747 5.314 -3.807 1.065 0.001 C9 KU1 14 KU1 N1 N1 N 0 1 N N N 21.748 12.019 4.779 2.336 0.013 -0.002 N1 KU1 15 KU1 N2 N2 N 0 1 N N N 19.522 13.945 2.787 -0.247 -1.098 -0.003 N2 KU1 16 KU1 N3 N3 N 0 1 N N N 18.337 14.527 2.664 -1.379 -1.696 0.007 N3 KU1 17 KU1 O4 O4 O 0 1 N N N 19.226 11.687 5.553 -1.217 2.285 0.001 O4 KU1 18 KU1 H1 H1 H 0 1 N N N 23.480 11.137 4.040 3.799 1.223 0.891 H1 KU1 19 KU1 H2 H2 H 0 1 N N N 23.666 12.813 4.659 3.799 1.226 -0.889 H2 KU1 20 KU1 H3 H3 H 0 1 N N N 23.149 10.769 7.823 6.643 -0.913 0.007 H3 KU1 21 KU1 H4 H4 H 0 1 N N N 15.987 15.405 2.520 -3.799 -2.804 0.004 H4 KU1 22 KU1 H5 H5 H 0 1 N N N 14.048 14.802 4.012 -5.914 -1.560 -0.003 H5 KU1 23 KU1 H6 H6 H 0 1 N N N 14.400 13.077 5.733 -5.923 0.897 -0.008 H6 KU1 24 KU1 H7 H7 H 0 1 N N N 16.564 11.992 6.079 -3.817 2.145 0.002 H7 KU1 25 KU1 H8 H8 H 0 1 N N N 21.176 11.716 5.541 2.234 -0.952 -0.003 H8 KU1 26 KU1 H9 H9 H 0 1 N N N 18.172 15.252 1.996 -1.387 -2.666 0.005 H9 KU1 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 KU1 O3 C3 DOUB N N 1 KU1 N3 N2 SING N N 2 KU1 N3 C5 SING N N 3 KU1 N2 C4 DOUB N N 4 KU1 C6 C5 DOUB Y N 5 KU1 C6 C7 SING Y N 6 KU1 C5 C10 SING Y N 7 KU1 C4 C3 SING N N 8 KU1 C4 C11 SING N N 9 KU1 C3 N1 SING N N 10 KU1 C7 C8 DOUB Y N 11 KU1 C10 C11 SING N N 12 KU1 C10 C9 DOUB Y N 13 KU1 C11 O4 DOUB N N 14 KU1 N1 C2 SING N N 15 KU1 C2 C1 SING N N 16 KU1 C8 C9 SING Y N 17 KU1 C1 O2 DOUB N N 18 KU1 C1 O1 SING N N 19 KU1 C2 H1 SING N N 20 KU1 C2 H2 SING N N 21 KU1 O1 H3 SING N N 22 KU1 C6 H4 SING N N 23 KU1 C7 H5 SING N N 24 KU1 C8 H6 SING N N 25 KU1 C9 H7 SING N N 26 KU1 N1 H8 SING N N 27 KU1 N3 H9 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 KU1 SMILES ACDLabs 12.01 "C(=O)(O)CNC(=O)C=2C(c1ccccc1NN=2)=O" KU1 InChI InChI 1.03 "InChI=1S/C11H9N3O4/c15-8(16)5-12-11(18)9-10(17)6-3-1-2-4-7(6)13-14-9/h1-4H,5H2,(H,12,18)(H,13,17)(H,15,16)" KU1 InChIKey InChI 1.03 WSQQFPKJCSYPLX-UHFFFAOYSA-N KU1 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CNC(=O)C1=NNc2ccccc2C1=O" KU1 SMILES CACTVS 3.385 "OC(=O)CNC(=O)C1=NNc2ccccc2C1=O" KU1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)C(=NN2)C(=O)NCC(=O)O" KU1 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)C(=NN2)C(=O)NCC(=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 KU1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine" KU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4-oxidanylidene-1~{H}-cinnolin-3-yl)carbonylamino]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 KU1 "Create component" 2019-01-14 RCSB KU1 "Initial release" 2019-04-24 RCSB ##