data_V3F
# 
_chem_comp.id                                    V3F 
_chem_comp.name                                  "(5S)-5-methyl-5-phenylimidazolidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_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                     2022-08-29 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        190.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V3F 
_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        7FK5 
_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 
V3F N1  N1  N 0 1 N N N 21.326 8.426  -37.486 1.313  0.889  0.757  N1  V3F 1  
V3F C7  C1  C 0 1 Y N N 24.133 6.676  -33.681 -3.518 0.631  -0.442 C7  V3F 2  
V3F C8  C2  C 0 1 Y N N 23.744 5.671  -34.555 -3.149 -0.688 -0.260 C8  V3F 3  
V3F C9  C3  C 0 1 Y N N 22.732 5.892  -35.464 -1.849 -1.001 0.088  C9  V3F 4  
V3F O1  O1  O 0 1 N N N 20.170 10.312 -38.220 3.142  1.646  -0.332 O1  V3F 5  
V3F C1  C4  C 0 1 N N S 21.076 7.336  -36.535 0.501  -0.334 0.635  C1  V3F 6  
V3F C5  C5  C 0 1 Y N N 22.496 8.118  -34.624 -1.284 1.326  0.068  C5  V3F 7  
V3F C6  C6  C 0 1 Y N N 23.505 7.894  -33.717 -2.585 1.638  -0.280 C6  V3F 8  
V3F C4  C7  C 0 1 Y N N 22.116 7.126  -35.497 -0.917 0.006  0.255  C4  V3F 9  
V3F C3  C8  C 0 1 N N N 20.292 9.338  -37.498 2.290  0.796  -0.164 C3  V3F 10 
V3F C2  C9  C 0 1 N N N 19.769 7.763  -35.879 1.182  -1.104 -0.480 C2  V3F 11 
V3F N   N2  N 0 1 N N N 19.361 8.929  -36.516 2.217  -0.336 -0.873 N   V3F 12 
V3F O   O2  O 0 1 N N N 19.181 7.234  -34.970 0.858  -2.182 -0.929 O   V3F 13 
V3F C   C10 C 0 1 N N N 20.879 6.062  -37.340 0.533  -1.135 1.939  C   V3F 14 
V3F H1  H1  H 0 1 N N N 22.145 8.498  -38.055 1.169  1.620  1.378  H1  V3F 15 
V3F H2  H2  H 0 1 N N N 24.929 6.499  -32.973 -4.534 0.876  -0.713 H2  V3F 16 
V3F H3  H3  H 0 1 N N N 24.237 4.711  -34.523 -3.878 -1.475 -0.389 H3  V3F 17 
V3F H4  H4  H 0 1 N N N 22.425 5.109  -36.142 -1.560 -2.032 0.230  H4  V3F 18 
V3F H5  H5  H 0 1 N N N 22.000 9.077  -34.651 -0.555 2.112  0.194  H5  V3F 19 
V3F H6  H6  H 0 1 N N N 23.802 8.676  -33.034 -2.872 2.669  -0.427 H6  V3F 20 
V3F H7  H7  H 0 1 N N N 18.514 9.418  -36.306 2.835  -0.576 -1.581 H7  V3F 21 
V3F H8  H8  H 0 1 N N N 20.689 5.221  -36.656 0.122  -0.529 2.747  H8  V3F 22 
V3F H9  H9  H 0 1 N N N 20.021 6.185  -38.017 -0.062 -2.040 1.824  H9  V3F 23 
V3F H10 H10 H 0 1 N N N 21.785 5.857  -37.930 1.563  -1.404 2.174  H10 V3F 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 
V3F O1 C3  DOUB N N 1  
V3F C3 N1  SING N N 2  
V3F C3 N   SING N N 3  
V3F N1 C1  SING N N 4  
V3F C  C1  SING N N 5  
V3F C1 C2  SING N N 6  
V3F C1 C4  SING N N 7  
V3F N  C2  SING N N 8  
V3F C2 O   DOUB N N 9  
V3F C4 C9  DOUB Y N 10 
V3F C4 C5  SING Y N 11 
V3F C9 C8  SING Y N 12 
V3F C5 C6  DOUB Y N 13 
V3F C8 C7  DOUB Y N 14 
V3F C6 C7  SING Y N 15 
V3F N1 H1  SING N N 16 
V3F C7 H2  SING N N 17 
V3F C8 H3  SING N N 18 
V3F C9 H4  SING N N 19 
V3F C5 H5  SING N N 20 
V3F C6 H6  SING N N 21 
V3F N  H7  SING N N 22 
V3F C  H8  SING N N 23 
V3F C  H9  SING N N 24 
V3F C  H10 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 
V3F SMILES           ACDLabs              12.01 "CC1(NC(=O)NC1=O)c1ccccc1"                                                                         
V3F InChI            InChI                1.06  "InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14)/t10-/m0/s1" 
V3F InChIKey         InChI                1.06  JNGWGQUYLVSFND-JTQLQIEISA-N                                                                        
V3F SMILES_CANONICAL CACTVS               3.385 "C[C@]1(NC(=O)NC1=O)c2ccccc2"                                                                      
V3F SMILES           CACTVS               3.385 "C[C]1(NC(=O)NC1=O)c2ccccc2"                                                                       
V3F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(C(=O)NC(=O)N1)c2ccccc2"                                                                   
V3F SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C(=O)NC(=O)N1)c2ccccc2"                                                                       
# 
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 
V3F "SYSTEMATIC NAME" ACDLabs              12.01 "(5S)-5-methyl-5-phenylimidazolidine-2,4-dione"     
V3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{S})-5-methyl-5-phenyl-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 
V3F "Create component" 2022-08-29 RCSB 
V3F "Initial release"  2022-11-02 RCSB 
# 
