data_4F8 # _chem_comp.id 4F8 _chem_comp.name "2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-25 _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 232.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4F8 _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 2XP7 _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 4F8 N4C N4C N 0 1 Y N N -40.752 18.464 16.060 -0.017 -1.062 0.002 N4C 4F8 1 4F8 C5C C5C C 0 1 Y N N -41.974 18.869 15.694 -1.305 -0.692 0.001 C5C 4F8 2 4F8 C6C C6C C 0 1 Y N N -42.219 18.406 14.384 -1.343 0.698 0.001 C6C 4F8 3 4F8 C7C C7C C 0 1 N N N -43.481 18.587 13.493 -2.543 1.547 0.000 C7C 4F8 4 4F8 O8C O8C O 0 1 N N N -44.595 18.654 14.012 -3.647 1.039 -0.001 O8C 4F8 5 4F8 O9C O9C O 0 1 N N N -43.412 18.558 12.256 -2.420 2.890 0.001 O9C 4F8 6 4F8 C1D C1D C 0 1 Y N N -38.999 17.096 14.963 2.226 0.003 0.004 C1D 4F8 7 4F8 C2D C2D C 0 1 Y N N -38.457 16.502 16.114 2.923 -1.206 0.005 C2D 4F8 8 4F8 C3D C3D C 0 1 Y N N -37.250 15.798 16.070 4.303 -1.203 0.001 C3D 4F8 9 4F8 C4D C4D C 0 1 Y N N -36.574 15.642 14.853 4.995 -0.005 -0.005 C4D 4F8 10 4F8 C5D C5D C 0 1 Y N N -37.136 16.212 13.711 4.310 1.197 -0.005 C5D 4F8 11 4F8 C6D C6D C 0 1 Y N N -38.342 16.925 13.760 2.931 1.208 -0.001 C6D 4F8 12 4F8 C7D C7D C 0 1 Y N N -40.229 17.762 15.018 0.747 0.008 0.003 C7D 4F8 13 4F8 O O O 0 1 N N N -43.841 20.357 16.042 -3.598 -1.138 -0.003 O 4F8 14 4F8 O2 O2 O 0 1 N N N -42.739 19.828 17.796 -2.291 -2.932 -0.002 O2 4F8 15 4F8 N3 N3 N 0 1 Y N N -41.144 17.706 14.010 -0.036 1.120 0.002 N3 4F8 16 4F8 C6 C6 C 0 1 N N N -42.913 19.729 16.569 -2.473 -1.598 -0.002 C6 4F8 17 4F8 H3 H3 H 0 1 N N N -41.031 17.224 13.141 0.271 2.040 0.002 H3 4F8 18 4F8 H9C H9C H 0 1 N N N -44.287 18.595 11.889 -3.237 3.406 -0.000 H9C 4F8 19 4F8 H2D H2D H 0 1 N N N -38.983 16.591 17.053 2.384 -2.141 0.009 H2D 4F8 20 4F8 H6D H6D H 0 1 N N N -38.759 17.342 12.855 2.397 2.147 -0.002 H6D 4F8 21 4F8 H3D H3D H 0 1 N N N -36.839 15.374 16.974 4.843 -2.138 0.001 H3D 4F8 22 4F8 H4D H4D H 0 1 N N N -35.644 15.096 14.801 6.075 -0.009 -0.008 H4D 4F8 23 4F8 H5D H5D H 0 1 N N N -36.629 16.101 12.764 4.857 2.128 -0.009 H5D 4F8 24 4F8 H2 H2 H 0 1 N N N -43.392 20.412 18.163 -3.085 -3.484 -0.003 H2 4F8 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 4F8 N4C C5C SING Y N 1 4F8 N4C C7D DOUB Y N 2 4F8 C5C C6C DOUB Y N 3 4F8 C5C C6 SING N N 4 4F8 C6C C7C SING N N 5 4F8 C6C N3 SING Y N 6 4F8 C7C O8C DOUB N N 7 4F8 C7C O9C SING N N 8 4F8 C1D C2D SING Y N 9 4F8 C1D C6D DOUB Y N 10 4F8 C1D C7D SING Y N 11 4F8 C2D C3D DOUB Y N 12 4F8 C3D C4D SING Y N 13 4F8 C4D C5D DOUB Y N 14 4F8 C5D C6D SING Y N 15 4F8 C7D N3 SING Y N 16 4F8 O C6 DOUB N N 17 4F8 O2 C6 SING N N 18 4F8 N3 H3 SING N N 19 4F8 O9C H9C SING N N 20 4F8 C2D H2D SING N N 21 4F8 C6D H6D SING N N 22 4F8 C3D H3D SING N N 23 4F8 C4D H4D SING N N 24 4F8 C5D H5D SING N N 25 4F8 O2 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 4F8 SMILES ACDLabs 10.04 "O=C(O)c2nc(c1ccccc1)nc2C(=O)O" 4F8 SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1[nH]c(nc1C(O)=O)c2ccccc2" 4F8 SMILES CACTVS 3.352 "OC(=O)c1[nH]c(nc1C(O)=O)c2ccccc2" 4F8 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2[nH]c(c(n2)C(=O)O)C(=O)O" 4F8 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2[nH]c(c(n2)C(=O)O)C(=O)O" 4F8 InChI InChI 1.03 "InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)" 4F8 InChIKey InChI 1.03 GTYWKHXMYZVFSU-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 4F8 "SYSTEMATIC NAME" ACDLabs 10.04 "2-phenyl-1H-imidazole-4,5-dicarboxylic acid" 4F8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-phenyl-1H-imidazole-4,5-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 4F8 "Create component" 2010-08-25 EBI 4F8 "Modify aromatic_flag" 2011-06-04 RCSB 4F8 "Modify descriptor" 2011-06-04 RCSB #