data_EYK
# 
_chem_comp.id                                    EYK 
_chem_comp.name                                  2-tert-butylbenzene-1,4-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-30 
_chem_comp.pdbx_modified_date                    2009-01-09 
_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                        166.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EYK 
_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        3EYK 
_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 
EYK CAA  CAA  C 0 1 N N N 20.246 6.960  19.146 1.614  2.162  0.018  CAA  DRG 1  
EYK CAL  CAL  C 0 1 N N N 20.650 8.386  18.868 1.652  0.632  -0.002 CAL  DRG 2  
EYK CAB  CAB  C 0 1 N N N 19.569 9.285  19.430 2.376  0.157  -1.263 CAB  DRG 3  
EYK CAC  CAC  C 0 1 N N N 20.792 8.575  17.371 2.395  0.124  1.235  CAC  DRG 4  
EYK CAK  CAK  C 0 1 Y N N 22.017 8.698  19.527 0.244  0.095  0.001  CAK  DRG 5  
EYK CAH  CAH  C 0 1 Y N N 22.840 7.676  20.029 -0.828 0.966  0.020  CAH  DRG 6  
EYK CAI  CAI  C 0 1 Y N N 24.065 8.011  20.617 -2.124 0.471  0.024  CAI  DRG 7  
EYK OAD  OAD  O 0 1 N N N 24.886 7.062  21.115 -3.179 1.329  0.043  OAD  DRG 8  
EYK CAF  CAF  C 0 1 Y N N 24.494 9.328  20.708 -2.343 -0.898 0.007  CAF  DRG 9  
EYK CAG  CAG  C 0 1 Y N N 23.688 10.340 20.212 -1.271 -1.769 -0.013 CAG  DRG 10 
EYK CAJ  CAJ  C 0 1 Y N N 22.462 10.028 19.617 0.024  -1.275 -0.021 CAJ  DRG 11 
EYK OAE  OAE  O 0 1 N N N 21.700 11.054 19.124 1.079  -2.132 -0.045 OAE  DRG 12 
EYK HAA  HAA  H 0 1 N N N 20.148 6.414  18.196 1.084  2.524  -0.864 HAA  DRG 13 
EYK HAAA HAAA H 0 0 N N N 21.013 6.476  19.769 1.098  2.501  0.916  HAAA DRG 14 
EYK HAAB HAAB H 0 0 N N N 19.282 6.949  19.676 2.632  2.551  0.015  HAAB DRG 15 
EYK HAB  HAB  H 0 1 N N N 19.785 9.503  20.486 3.394  0.546  -1.266 HAB  DRG 16 
EYK HABA HABA H 0 0 N N N 19.541 10.225 18.860 2.403  -0.933 -1.278 HABA DRG 17 
EYK HABB HABB H 0 0 N N N 18.595 8.780  19.352 1.847  0.519  -2.145 HABB DRG 18 
EYK HAC  HAC  H 0 1 N N N 20.826 9.650  17.138 1.879  0.463  2.133  HAC  DRG 19 
EYK HACA HACA H 0 0 N N N 21.721 8.096  17.028 2.422  -0.965 1.220  HACA DRG 20 
EYK HACB HACB H 0 0 N N N 19.932 8.117  16.861 3.413  0.513  1.232  HACB DRG 21 
EYK HAH  HAH  H 0 1 N N N 22.531 6.643  19.962 -0.657 2.032  0.033  HAH  DRG 22 
EYK HOAD HOAD H 0 0 N N N 25.079 6.423  20.439 -3.491 1.588  -0.835 HOAD DRG 23 
EYK HAF  HAF  H 0 1 N N N 25.446 9.561  21.161 -3.352 -1.283 0.010  HAF  DRG 24 
EYK HAG  HAG  H 0 1 N N N 24.007 11.369 20.285 -1.442 -2.836 -0.025 HAG  DRG 25 
EYK HOAE HOAE H 0 0 N N N 21.524 11.679 19.817 1.392  -2.395 0.831  HOAE DRG 26 
# 
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 
EYK CAA CAL  SING N N 1  
EYK CAL CAB  SING N N 2  
EYK CAL CAC  SING N N 3  
EYK CAL CAK  SING N N 4  
EYK CAK CAH  DOUB N N 5  
EYK CAK CAJ  SING N N 6  
EYK CAH CAI  SING N N 7  
EYK CAI OAD  SING N N 8  
EYK CAI CAF  DOUB N N 9  
EYK CAF CAG  SING N N 10 
EYK CAG CAJ  DOUB N N 11 
EYK CAJ OAE  SING N N 12 
EYK CAA HAA  SING N N 13 
EYK CAA HAAA SING Y N 14 
EYK CAA HAAB SING Y N 15 
EYK CAB HAB  SING Y N 16 
EYK CAB HABA SING N N 17 
EYK CAB HABB SING N N 18 
EYK CAC HAC  SING Y N 19 
EYK CAC HACA SING N N 20 
EYK CAC HACB SING Y N 21 
EYK CAH HAH  SING N N 22 
EYK OAD HOAD SING Y N 23 
EYK CAF HAF  SING N N 24 
EYK CAG HAG  SING N N 25 
EYK OAE HOAE 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 
EYK SMILES           ACDLabs              10.04 Oc1ccc(O)cc1C(C)(C)C                                             
EYK InChI            InChI                1.02b InChI=1/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3 
EYK InChIKey         InChI                1.02b BGNXCDMCOKJUMV-UHFFFAOYAP                                        
EYK SMILES_CANONICAL CACTVS               3.341 CC(C)(C)c1cc(O)ccc1O                                             
EYK SMILES           CACTVS               3.341 CC(C)(C)c1cc(O)ccc1O                                             
EYK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1cc(ccc1O)O                                             
EYK SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)c1cc(ccc1O)O                                             
# 
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 
EYK "SYSTEMATIC NAME" ACDLabs              10.04 2-tert-butylbenzene-1,4-diol 
EYK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-tert-butylbenzene-1,4-diol 
# 
