data_5FH # _chem_comp.id 5FH _chem_comp.name "(5S)-5-benzylimidazolidine-2,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C10 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-12 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 190.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5FH _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 2JLO _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 5FH N1 N1 N 0 1 N N N 3.603 12.822 -27.271 3.603 12.822 -27.271 N1 5FH 1 5FH C1 C1 C 0 1 N N N 3.096 11.869 -28.034 3.096 11.869 -28.034 C1 5FH 2 5FH O1 O1 O 0 1 N N N 2.229 11.940 -28.875 2.229 11.940 -28.875 O1 5FH 3 5FH N2 N2 N 0 1 N N N 3.732 10.697 -27.725 3.732 10.697 -27.725 N2 5FH 4 5FH C2 C2 C 0 1 N N N 4.636 10.879 -26.783 4.636 10.879 -26.783 C2 5FH 5 5FH O2 O2 O 0 1 N N N 5.351 10.000 -26.324 5.351 10.000 -26.324 O2 5FH 6 5FH C3 C3 C 0 1 N N S 4.626 12.347 -26.393 4.626 12.347 -26.393 C3 5FH 7 5FH C4 C4 C 0 1 N N N 4.294 12.601 -24.886 4.294 12.601 -24.886 C4 5FH 8 5FH C5 C5 C 0 1 Y N N 3.280 11.648 -24.304 3.280 11.648 -24.304 C5 5FH 9 5FH C6 C6 C 0 1 Y N N 2.753 9.623 -22.978 2.753 9.623 -22.978 C6 5FH 10 5FH C7 C7 C 0 1 Y N N 1.909 11.816 -24.526 1.909 11.816 -24.526 C7 5FH 11 5FH C8 C8 C 0 1 Y N N 0.977 10.900 -23.983 0.977 10.900 -23.983 C8 5FH 12 5FH C9 C9 C 0 1 Y N N 1.409 9.807 -23.214 1.409 9.807 -23.214 C9 5FH 13 5FH C10 C10 C 0 1 Y N N 3.705 10.538 -23.517 3.705 10.538 -23.517 C10 5FH 14 5FH H1 H1 H 0 1 N N N 3.302 13.775 -27.305 3.302 13.775 -27.305 H1 5FH 15 5FH H3 H3 H 0 1 N N N 5.601 12.846 -26.491 5.601 12.846 -26.491 H3 5FH 16 5FH H2 H2 H 0 1 N N N 3.536 9.817 -28.158 3.536 9.817 -28.158 H2 5FH 17 5FH H41C H41C H 0 0 N N N 5.226 12.494 -24.312 5.226 12.494 -24.312 H41C 5FH 18 5FH H42C H42C H 0 0 N N N 3.856 13.608 -24.823 3.856 13.608 -24.823 H42C 5FH 19 5FH H7 H7 H 0 1 N N N 1.560 12.650 -25.116 1.559 12.651 -25.116 H7 5FH 20 5FH H10 H10 H 0 1 N N N 4.758 10.389 -23.327 4.758 10.389 -23.327 H10 5FH 21 5FH H6 H6 H 0 1 N N N 3.087 8.785 -22.384 3.087 8.785 -22.384 H6 5FH 22 5FH H9 H9 H 0 1 N N N 0.688 9.112 -22.809 0.688 9.112 -22.809 H9 5FH 23 5FH H8 H8 H 0 1 N N N -0.078 11.043 -24.162 -0.078 11.043 -24.162 H8 5FH 24 # 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 5FH N1 C1 SING N N 1 5FH N1 C3 SING N N 2 5FH C1 O1 DOUB N N 3 5FH C1 N2 SING N N 4 5FH N2 C2 SING N N 5 5FH C2 O2 DOUB N N 6 5FH C2 C3 SING N N 7 5FH C3 C4 SING N N 8 5FH C4 C5 SING N N 9 5FH C5 C7 SING Y N 10 5FH C5 C10 DOUB Y N 11 5FH C6 C9 DOUB Y N 12 5FH C6 C10 SING Y N 13 5FH C7 C8 DOUB Y N 14 5FH C8 C9 SING Y N 15 5FH N1 H1 SING N N 16 5FH C3 H3 SING N N 17 5FH N2 H2 SING N N 18 5FH C4 H41C SING N N 19 5FH C4 H42C SING N N 20 5FH C7 H7 SING N N 21 5FH C10 H10 SING N N 22 5FH C6 H6 SING N N 23 5FH C9 H9 SING N N 24 5FH C8 H8 SING N N 25 # 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 5FH SMILES ACDLabs 10.04 "O=C1NC(C(=O)N1)Cc2ccccc2" 5FH SMILES_CANONICAL CACTVS 3.341 "O=C1N[C@@H](Cc2ccccc2)C(=O)N1" 5FH SMILES CACTVS 3.341 "O=C1N[CH](Cc2ccccc2)C(=O)N1" 5FH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@H]2C(=O)NC(=O)N2" 5FH SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC2C(=O)NC(=O)N2" 5FH InChI InChI 1.03 "InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)/t8-/m0/s1" 5FH InChIKey InChI 1.03 DBOMTIHROGSFTI-QMMMGPOBSA-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 5FH "SYSTEMATIC NAME" ACDLabs 10.04 "(5S)-5-benzylimidazolidine-2,4-dione" 5FH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S)-5-(phenylmethyl)imidazolidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5FH "Create component" 2008-09-12 EBI 5FH "Modify aromatic_flag" 2011-06-04 RCSB 5FH "Modify descriptor" 2011-06-04 RCSB #