data_EGB
# 
_chem_comp.id                                    EGB 
_chem_comp.name                                  "(4S)-4-(3-HYDROXYPHENYL)-7,7-DIMETHYL-2-THIOXO-2,3,4,6,7,8-HEXAHYDROQUINAZOLIN-5(1H)-ONE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-02-26 
_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                        302.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EGB 
_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        2X7D 
_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 
EGB OAD  OAD  O 0 1 N N N 18.591 11.417 -34.449 4.749  -1.742 -0.666 OAD  EGB 1  
EGB CAR  CAR  C 0 1 Y N N 17.727 12.251 -33.797 3.848  -0.891 -0.109 CAR  EGB 2  
EGB CAI  CAI  C 0 1 Y N N 17.728 12.337 -32.390 2.647  -0.631 -0.753 CAI  EGB 3  
EGB CAG  CAG  C 0 1 Y N N 16.810 13.008 -34.538 4.126  -0.285 1.108  CAG  EGB 4  
EGB CAF  CAF  C 0 1 Y N N 15.927 13.846 -33.831 3.208  0.580  1.673  CAF  EGB 5  
EGB CAH  CAH  C 0 1 Y N N 15.954 13.952 -32.433 2.015  0.842  1.026  CAH  EGB 6  
EGB CAS  CAS  C 0 1 Y N N 16.841 13.179 -31.698 1.734  0.235  -0.184 CAS  EGB 7  
EGB CAT  CAT  C 0 1 N N S 16.867 13.249 -30.165 0.429  0.518  -0.883 CAT  EGB 8  
EGB CAQ  CAQ  C 0 1 N N N 17.316 14.635 -29.717 -0.657 -0.312 -0.249 CAQ  EGB 9  
EGB CAN  CAN  C 0 1 N N N 18.632 15.000 -29.947 -0.511 -1.711 -0.269 CAN  EGB 10 
EGB OAC  OAC  O 0 1 N N N 19.408 14.170 -30.431 0.480  -2.200 -0.774 OAC  EGB 11 
EGB CAJ  CAJ  C 0 1 N N N 19.191 16.344 -29.519 -1.558 -2.614 0.324  CAJ  EGB 12 
EGB CAU  CAU  C 0 1 N N N 18.093 17.391 -29.501 -2.920 -1.917 0.243  CAU  EGB 13 
EGB CAA  CAA  C 0 1 N N N 17.654 17.622 -30.962 -3.983 -2.783 0.923  CAA  EGB 14 
EGB CAB  CAB  C 0 1 N N N 18.648 18.700 -28.909 -3.298 -1.694 -1.222 CAB  EGB 15 
EGB CAK  CAK  C 0 1 N N N 16.946 16.897 -28.617 -2.817 -0.569 0.961  CAK  EGB 16 
EGB CAP  CAP  C 0 1 N N N 16.470 15.514 -29.052 -1.735 0.266  0.319  CAP  EGB 17 
EGB NAL  NAL  N 0 1 N N N 15.192 15.185 -28.718 -1.878 1.627  0.328  NAL  EGB 18 
EGB CAO  CAO  C 0 1 N N N 14.651 14.014 -29.390 -0.956 2.431  -0.219 CAO  EGB 19 
EGB SAE  SAE  S 0 1 N N N 13.139 13.530 -28.555 -1.194 4.126  -0.175 SAE  EGB 20 
EGB NAM  NAM  N 0 1 N N N 15.552 12.882 -29.565 0.147  1.942  -0.799 NAM  EGB 21 
EGB HAD  HAD  H 0 1 N N N 18.252 11.223 -35.315 5.385  -1.312 -1.254 HAD  EGB 22 
EGB HAI  HAI  H 0 1 N N N 18.430 11.739 -31.828 2.427  -1.104 -1.698 HAI  EGB 23 
EGB HAG  HAG  H 0 1 N N N 16.781 12.951 -35.616 5.058  -0.490 1.614  HAG  EGB 24 
EGB HAF  HAF  H 0 1 N N N 15.204 14.427 -34.384 3.424  1.052  2.620  HAF  EGB 25 
EGB HAH  HAH  H 0 1 N N N 15.285 14.634 -31.929 1.299  1.518  1.470  HAH  EGB 26 
EGB HAT  HAT  H 0 1 N N N 17.593 12.507 -29.801 0.521  0.238  -1.933 HAT  EGB 27 
EGB HAM  HAM  H 0 1 N N N 15.311 11.946 -29.307 0.787  2.565  -1.180 HAM  EGB 28 
EGB HAJ1 HAJ1 H 0 0 N N N 19.619 16.252 -28.510 -1.592 -3.549 -0.235 HAJ1 EGB 29 
EGB HAJ2 HAJ2 H 0 0 N N N 19.968 16.652 -30.234 -1.314 -2.820 1.366  HAJ2 EGB 30 
EGB HAA1 HAA1 H 0 0 N N N 16.556 17.677 -31.011 -3.715 -2.932 1.969  HAA1 EGB 31 
EGB HAA2 HAA2 H 0 0 N N N 18.085 18.565 -31.329 -4.950 -2.284 0.864  HAA2 EGB 32 
EGB HAA3 HAA3 H 0 0 N N N 18.008 16.789 -31.587 -4.041 -3.748 0.421  HAA3 EGB 33 
EGB HAB1 HAB1 H 0 0 N N N 18.780 18.585 -27.823 -3.353 -2.654 -1.734 HAB1 EGB 34 
EGB HAB2 HAB2 H 0 0 N N N 19.618 18.930 -29.374 -4.267 -1.198 -1.276 HAB2 EGB 35 
EGB HAB3 HAB3 H 0 0 N N N 17.942 19.520 -29.107 -2.544 -1.069 -1.701 HAB3 EGB 36 
EGB HAK1 HAK1 H 0 0 N N N 17.297 16.842 -27.576 -3.770 -0.046 0.889  HAK1 EGB 37 
EGB HAK2 HAK2 H 0 0 N N N 16.106 17.601 -28.710 -2.572 -0.735 2.010  HAK2 EGB 38 
EGB HAL  HAL  H 0 1 N N N 14.661 15.713 -28.055 -2.664 2.019  0.739  HAL  EGB 39 
# 
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 
EGB OAD CAR  SING N N 1  
EGB CAR CAI  SING Y N 2  
EGB CAR CAG  DOUB Y N 3  
EGB CAI CAS  DOUB Y N 4  
EGB CAG CAF  SING Y N 5  
EGB CAF CAH  DOUB Y N 6  
EGB CAH CAS  SING Y N 7  
EGB CAS CAT  SING N N 8  
EGB CAT CAQ  SING N N 9  
EGB CAT NAM  SING N N 10 
EGB CAQ CAN  SING N N 11 
EGB CAQ CAP  DOUB N N 12 
EGB CAN OAC  DOUB N N 13 
EGB CAN CAJ  SING N N 14 
EGB CAJ CAU  SING N N 15 
EGB CAU CAA  SING N N 16 
EGB CAU CAB  SING N N 17 
EGB CAU CAK  SING N N 18 
EGB CAK CAP  SING N N 19 
EGB CAP NAL  SING N N 20 
EGB NAL CAO  SING N N 21 
EGB CAO SAE  DOUB N N 22 
EGB CAO NAM  SING N N 23 
EGB OAD HAD  SING N N 24 
EGB CAI HAI  SING N N 25 
EGB CAG HAG  SING N N 26 
EGB CAF HAF  SING N N 27 
EGB CAH HAH  SING N N 28 
EGB CAT HAT  SING N N 29 
EGB NAM HAM  SING N N 30 
EGB CAJ HAJ1 SING N N 31 
EGB CAJ HAJ2 SING N N 32 
EGB CAA HAA1 SING N N 33 
EGB CAA HAA2 SING N N 34 
EGB CAA HAA3 SING N N 35 
EGB CAB HAB1 SING N N 36 
EGB CAB HAB2 SING N N 37 
EGB CAB HAB3 SING N N 38 
EGB CAK HAK1 SING N N 39 
EGB CAK HAK2 SING N N 40 
EGB NAL HAL  SING N N 41 
# 
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 
EGB SMILES           ACDLabs              10.04 "O=C3C1=C(NC(=S)NC1c2cccc(O)c2)CC(C3)(C)C"                                                                                             
EGB SMILES_CANONICAL CACTVS               3.352 "CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c3cccc(O)c3"                                                                                         
EGB SMILES           CACTVS               3.352 "CC1(C)CC(=O)C2=C(C1)NC(=S)N[CH]2c3cccc(O)c3"                                                                                          
EGB SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC1(CC2=C([C@@H](NC(=S)N2)c3cccc(c3)O)C(=O)C1)C"                                                                                      
EGB SMILES           "OpenEye OEToolkits" 1.6.1 "CC1(CC2=C(C(NC(=S)N2)c3cccc(c3)O)C(=O)C1)C"                                                                                           
EGB InChI            InChI                1.03  "InChI=1S/C16H18N2O2S/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-4-3-5-10(19)6-9/h3-6,14,19H,7-8H2,1-2H3,(H2,17,18,21)/t14-/m0/s1" 
EGB InChIKey         InChI                1.03  RUOOPLOUUAYNPY-AWEZNQCLSA-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 
EGB "SYSTEMATIC NAME" ACDLabs              10.04 "(4S)-4-(3-hydroxyphenyl)-7,7-dimethyl-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one"     
EGB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(4S)-4-(3-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EGB "Create component"     2010-02-26 EBI  
EGB "Modify aromatic_flag" 2011-06-04 RCSB 
EGB "Modify descriptor"    2011-06-04 RCSB 
# 
