data_LJ1
# 
_chem_comp.id                                    LJ1 
_chem_comp.name                                  2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3,5-Dimethyl-4-hydroxystilbene 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-25 
_chem_comp.pdbx_modified_date                    2008-10-24 
_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                        224.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LJ1 
_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        3CN0 
_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 
LJ1 CAA  CAA  C 0 1 N N N -0.118 -2.820 -21.714 -4.077 2.326  0.008  CAA  LJ1 1  
LJ1 CAM  CAM  C 0 1 Y N N 0.116  -1.443 -22.320 -3.113 1.168  0.006  CAM  LJ1 2  
LJ1 CAK  CAK  C 0 1 Y N N 0.373  -1.337 -23.675 -1.755 1.403  0.005  CAK  LJ1 3  
LJ1 CAQ  CAQ  C 0 1 Y N N 0.094  -0.292 -21.529 -3.594 -0.135 0.011  CAQ  LJ1 4  
LJ1 OAC  OAC  O 0 1 N N N -0.144 -0.437 -20.211 -4.934 -0.362 0.017  OAC  LJ1 5  
LJ1 CAN  CAN  C 0 1 Y N N 0.313  0.967  -22.097 -2.711 -1.207 0.009  CAN  LJ1 6  
LJ1 CAB  CAB  C 0 1 N N N 0.301  2.242  -21.260 -3.240 -2.618 0.014  CAB  LJ1 7  
LJ1 CAL  CAL  C 0 1 Y N N 0.560  1.058  -23.450 -1.351 -0.982 0.002  CAL  LJ1 8  
LJ1 CAP  CAP  C 0 1 Y N N 0.585  -0.094 -24.219 -0.862 0.328  0.004  CAP  LJ1 9  
LJ1 CAE  CAE  C 0 1 N N N 0.812  0.052  -25.547 0.591  0.574  0.002  CAE  LJ1 10 
LJ1 CAD  CAD  C 0 1 N N N -0.250 -0.070 -26.415 1.447  -0.461 0.001  CAD  LJ1 11 
LJ1 CAO  CAO  C 0 1 Y N N 0.046  0.134  -27.752 2.900  -0.214 -0.001 CAO  LJ1 12 
LJ1 CAI  CAI  C 0 1 Y N N -0.554 -0.661 -28.719 3.794  -1.288 -0.002 CAI  LJ1 13 
LJ1 CAG  CAG  C 0 1 Y N N -0.281 -0.448 -30.056 5.153  -1.050 -0.004 CAG  LJ1 14 
LJ1 CAF  CAF  C 0 1 Y N N 0.600  0.554  -30.438 5.631  0.248  -0.003 CAF  LJ1 15 
LJ1 CAH  CAH  C 0 1 Y N N 1.206  1.375  -29.471 4.752  1.317  -0.001 CAH  LJ1 16 
LJ1 CAJ  CAJ  C 0 1 Y N N 0.924  1.157  -28.126 3.391  1.094  -0.006 CAJ  LJ1 17 
LJ1 HAA  HAA  H 0 1 N N N -0.174 -3.570 -22.517 -4.310 2.607  -1.019 HAA  LJ1 18 
LJ1 HAAA HAAA H 0 0 N N N 0.713  -3.069 -21.038 -4.993 2.036  0.522  HAAA LJ1 19 
LJ1 HAAB HAAB H 0 0 N N N -1.062 -2.816 -21.149 -3.625 3.174  0.522  HAAB LJ1 20 
LJ1 HAK  HAK  H 0 1 N N N 0.406  -2.220 -24.297 -1.382 2.417  0.006  HAK  LJ1 21 
LJ1 HOAC HOAC H 0 0 N N N 0.681  -0.471 -19.742 -5.325 -0.429 -0.865 HOAC LJ1 22 
LJ1 HAB  HAB  H 0 1 N N N 0.298  1.980  -20.192 -3.372 -2.960 -1.012 HAB  LJ1 23 
LJ1 HABA HABA H 0 0 N N N 1.196  2.839  -21.489 -2.531 -3.269 0.526  HABA LJ1 24 
LJ1 HABB HABB H 0 0 N N N -0.600 2.827  -21.496 -4.198 -2.645 0.532  HABB LJ1 25 
LJ1 HAL  HAL  H 0 1 N N N 0.733  2.021  -23.908 -0.665 -1.815 0.001  HAL  LJ1 26 
LJ1 HAE  HAE  H 0 1 N N N 1.805  0.260  -25.917 0.967  1.586  0.002  HAE  LJ1 27 
LJ1 HAD  HAD  H 0 1 N N N -1.247 -0.309 -26.076 1.071  -1.473 0.000  HAD  LJ1 28 
LJ1 HAI  HAI  H 0 1 N N N -1.235 -1.447 -28.426 3.422  -2.302 -0.002 HAI  LJ1 29 
LJ1 HAG  HAG  H 0 1 N N N -0.755 -1.063 -30.807 5.845  -1.879 -0.005 HAG  LJ1 30 
LJ1 HAF  HAF  H 0 1 N N N 0.821  0.704  -31.484 6.696  0.428  -0.003 HAF  LJ1 31 
LJ1 HAH  HAH  H 0 1 N N N 1.881  2.164  -29.768 5.132  2.327  0.001  HAH  LJ1 32 
LJ1 HAJ  HAJ  H 0 1 N N N 1.383  1.778  -27.371 2.705  1.929  -0.009 HAJ  LJ1 33 
# 
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 
LJ1 CAA CAM  SING N N 1  
LJ1 CAA HAA  SING N N 2  
LJ1 CAA HAAA SING N N 3  
LJ1 CAA HAAB SING N N 4  
LJ1 CAM CAK  DOUB Y N 5  
LJ1 CAM CAQ  SING Y N 6  
LJ1 CAK CAP  SING Y N 7  
LJ1 CAK HAK  SING N N 8  
LJ1 CAQ OAC  SING N N 9  
LJ1 CAQ CAN  DOUB Y N 10 
LJ1 OAC HOAC SING N N 11 
LJ1 CAN CAB  SING N N 12 
LJ1 CAN CAL  SING Y N 13 
LJ1 CAB HAB  SING N N 14 
LJ1 CAB HABA SING N N 15 
LJ1 CAB HABB SING N N 16 
LJ1 CAL CAP  DOUB Y N 17 
LJ1 CAL HAL  SING N N 18 
LJ1 CAP CAE  SING N N 19 
LJ1 CAE CAD  DOUB N E 20 
LJ1 CAE HAE  SING N N 21 
LJ1 CAD CAO  SING N N 22 
LJ1 CAD HAD  SING N N 23 
LJ1 CAO CAI  DOUB Y N 24 
LJ1 CAO CAJ  SING Y N 25 
LJ1 CAI CAG  SING Y N 26 
LJ1 CAI HAI  SING N N 27 
LJ1 CAG CAF  DOUB Y N 28 
LJ1 CAG HAG  SING N N 29 
LJ1 CAF CAH  SING Y N 30 
LJ1 CAF HAF  SING N N 31 
LJ1 CAH CAJ  DOUB Y N 32 
LJ1 CAH HAH  SING N N 33 
LJ1 CAJ HAJ  SING N N 34 
# 
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 
LJ1 SMILES           ACDLabs              10.04 Oc2c(cc(\C=C\c1ccccc1)cc2C)C                                                           
LJ1 InChI            InChI                1.02b InChI=1/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+ 
LJ1 InChIKey         InChI                1.02b PAHKYLUYTGBFNW-CMDGGOBGBB                                                              
LJ1 SMILES_CANONICAL CACTVS               3.341 Cc1cc(\C=C\c2ccccc2)cc(C)c1O                                                           
LJ1 SMILES           CACTVS               3.341 Cc1cc(C=Cc2ccccc2)cc(C)c1O                                                             
LJ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1O)C)\C=C\c2ccccc2                                                           
LJ1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1O)C)C=Cc2ccccc2                                                             
# 
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 
LJ1 "SYSTEMATIC NAME" ACDLabs              10.04 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol 
LJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol 
# 
