data_0N9 # _chem_comp.id 0N9 _chem_comp.name "5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-15 _chem_comp.pdbx_modified_date 2012-08-03 _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 236.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0N9 _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 4E5I _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 0N9 O16 O16 O 0 1 N N N -11.272 -16.204 -22.906 1.869 -2.989 0.003 O16 062 1 0N9 C14 C14 C 0 1 N N N -11.289 -15.793 -24.089 2.473 -1.784 -0.000 C14 062 2 0N9 O15 O15 O 0 1 N N N -10.554 -14.857 -24.486 3.685 -1.713 -0.008 O15 062 3 0N9 C3 C3 C 0 1 N N N -12.234 -16.434 -25.063 1.659 -0.549 0.004 C3 062 4 0N9 C2 C2 C 0 1 N N N -13.361 -17.271 -24.587 2.277 0.692 0.001 C2 062 5 0N9 O13 O13 O 0 1 N N N -13.575 -17.493 -23.262 3.630 0.793 -0.008 O13 062 6 0N9 N4 N4 N 0 1 N N N -12.082 -16.263 -26.397 0.318 -0.624 0.007 N4 062 7 0N9 C5 C5 C 0 1 N N N -12.935 -16.826 -27.293 -0.429 0.456 0.006 C5 062 8 0N9 N6 N6 N 0 1 N N N -13.972 -17.596 -26.913 0.120 1.707 0.002 N6 062 9 0N9 C1 C1 C 0 1 N N N -14.243 -17.852 -25.624 1.461 1.857 0.005 C1 062 10 0N9 O12 O12 O 0 1 N N N -15.221 -18.563 -25.300 1.963 2.968 0.002 O12 062 11 0N9 C7 C7 C 0 1 Y N N -12.701 -16.610 -28.749 -1.897 0.315 0.002 C7 062 12 0N9 N11 N11 N 0 1 Y N N -13.297 -15.715 -29.561 -2.800 1.328 -0.005 N11 062 13 0N9 C10 C10 C 0 1 Y N N -12.778 -15.883 -30.799 -4.001 0.826 -0.007 C10 062 14 0N9 N9 N9 N 0 1 Y N N -11.870 -16.870 -30.768 -3.915 -0.529 -0.001 N9 062 15 0N9 C17 C17 C 0 1 N N N -11.070 -17.370 -31.916 -5.040 -1.468 -0.001 C17 062 16 0N9 C8 C8 C 0 1 Y N N -11.804 -17.335 -29.518 -2.594 -0.858 -0.000 C8 062 17 0N9 H1 H1 H 0 1 N N N -10.639 -15.703 -22.405 2.443 -3.767 -0.000 H1 062 18 0N9 H3 H3 H 0 1 N N N -14.340 -18.045 -23.153 3.957 1.704 -0.010 H3 062 19 0N9 H4 H4 H 0 1 N N N -13.052 -15.312 -31.674 -4.919 1.396 -0.009 H4 062 20 0N9 H5 H5 H 0 1 N N N -10.412 -18.184 -31.578 -5.316 -1.704 -1.028 H5 062 21 0N9 H6 H6 H 0 1 N N N -11.746 -17.746 -32.698 -4.751 -2.382 0.518 H6 062 22 0N9 H7 H7 H 0 1 N N N -10.459 -16.550 -32.322 -5.891 -1.015 0.509 H7 062 23 0N9 H8 H8 H 0 1 N N N -11.166 -18.133 -29.169 -2.177 -1.854 0.004 H8 062 24 0N9 H2 H2 H 0 1 N N N -14.562 -17.992 -27.617 -0.455 2.488 0.002 H2 062 25 # 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 0N9 C17 N9 SING N N 1 0N9 C10 N9 SING Y N 2 0N9 C10 N11 DOUB Y N 3 0N9 N9 C8 SING Y N 4 0N9 N11 C7 SING Y N 5 0N9 C8 C7 DOUB Y N 6 0N9 C7 C5 SING N N 7 0N9 C5 N6 SING N N 8 0N9 C5 N4 DOUB N N 9 0N9 N6 C1 SING N N 10 0N9 N4 C3 SING N N 11 0N9 C1 O12 DOUB N N 12 0N9 C1 C2 SING N N 13 0N9 C3 C2 DOUB N N 14 0N9 C3 C14 SING N N 15 0N9 C2 O13 SING N N 16 0N9 O15 C14 DOUB N N 17 0N9 C14 O16 SING N N 18 0N9 O16 H1 SING N N 19 0N9 O13 H3 SING N N 20 0N9 C10 H4 SING N N 21 0N9 C17 H5 SING N N 22 0N9 C17 H6 SING N N 23 0N9 C17 H7 SING N N 24 0N9 C8 H8 SING N N 25 0N9 N6 H2 SING N N 26 # 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 0N9 SMILES ACDLabs 12.01 "O=C(O)C=1N=C(NC(=O)C=1O)c2ncn(c2)C" 0N9 InChI InChI 1.03 "InChI=1S/C9H8N4O4/c1-13-2-4(10-3-13)7-11-5(9(16)17)6(14)8(15)12-7/h2-3,14H,1H3,(H,16,17)(H,11,12,15)" 0N9 InChIKey InChI 1.03 OIINGOWTGWVZNY-UHFFFAOYSA-N 0N9 SMILES_CANONICAL CACTVS 3.370 "Cn1cnc(c1)C2=NC(=C(O)C(=O)N2)C(O)=O" 0N9 SMILES CACTVS 3.370 "Cn1cnc(c1)C2=NC(=C(O)C(=O)N2)C(O)=O" 0N9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(nc1)C2=NC(=C(C(=O)N2)O)C(=O)O" 0N9 SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(nc1)C2=NC(=C(C(=O)N2)O)C(=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 0N9 "SYSTEMATIC NAME" ACDLabs 12.01 "5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid" 0N9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1-methylimidazol-4-yl)-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-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 0N9 "Create component" 2012-03-15 RCSB #