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                    2008-10-24 
_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 N N 10 
5FH C5  C10  DOUB N N 11 
5FH C6  C9   DOUB N N 12 
5FH C6  C10  SING N N 13 
5FH C7  C8   DOUB N N 14 
5FH C8  C9   SING Y N 15 
5FH N1  H1   SING Y N 16 
5FH C3  H3   SING Y N 17 
5FH N2  H2   SING Y N 18 
5FH C4  H41C SING N N 19 
5FH C4  H42C SING Y N 20 
5FH C7  H7   SING N N 21 
5FH C10 H10  SING Y 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 InChI            InChI                1.02b InChI=1/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/f/h11-12H 
5FH InChIKey         InChI                1.02b DBOMTIHROGSFTI-QAHZGRBLDE                                                                                 
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                                                                                
# 
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 
# 
