data_DES
# 
_chem_comp.id                                    DES 
_chem_comp.name                                  DIETHYLSTILBESTROL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        268.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DES 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3ERD 
_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 
DES CP9  CP9  C 0 1 N N N -4.596 -6.054  21.967 2.352  0.994  0.959  CP9  DES 1  
DES CP8  CP8  C 0 1 N N N -3.213 -6.336  21.504 1.940  -0.230 0.140  CP8  DES 2  
DES CP7  CP7  C 0 1 N N N -2.886 -7.829  21.388 0.568  -0.007 -0.441 CP7  DES 3  
DES CP6  CP6  C 0 1 Y N N -3.726 -8.545  20.353 0.376  -0.024 -1.902 CP6  DES 4  
DES CP1  CP1  C 0 1 Y N N -3.394 -8.496  18.994 0.059  1.155  -2.581 CP1  DES 5  
DES CP2  CP2  C 0 1 Y N N -4.213 -9.107  18.039 -0.119 1.134  -3.947 CP2  DES 6  
DES CP3  CP3  C 0 1 Y N N -5.367 -9.775  18.443 0.014  -0.056 -4.649 CP3  DES 7  
DES OP3  OP3  O 0 1 N N N -6.231 -10.361 17.527 -0.163 -0.071 -5.996 OP3  DES 8  
DES CP4  CP4  C 0 1 Y N N -5.712 -9.841  19.784 0.328  -1.231 -3.979 CP4  DES 9  
DES CP5  CP5  C 0 1 Y N N -4.882 -9.225  20.729 0.515  -1.219 -2.613 CP5  DES 10 
DES C7   C7   C 0 1 N N N -1.993 -8.460  22.125 -0.478 0.206  0.371  C7   DES 11 
DES C6   C6   C 0 1 Y N N -1.335 -7.832  23.323 -0.316 0.080  1.830  C6   DES 12 
DES C5   C5   C 0 1 Y N N -2.052 -7.644  24.510 -0.568 1.176  2.661  C5   DES 13 
DES C4   C4   C 0 1 Y N N -1.447 -7.080  25.638 -0.415 1.053  4.025  C4   DES 14 
DES C3   C3   C 0 1 Y N N -0.109 -6.684  25.582 -0.011 -0.156 4.574  C3   DES 15 
DES O3   O3   O 0 1 N N N 0.528  -6.111  26.679 0.137  -0.273 5.920  O3   DES 16 
DES C2   C2   C 0 1 Y N N 0.640  -6.860  24.402 0.240  -1.248 3.753  C2   DES 17 
DES C1   C1   C 0 1 Y N N 0.010  -7.429  23.279 0.084  -1.136 2.388  C1   DES 18 
DES C8   C8   C 0 1 N N N -1.567 -9.899  21.896 -1.819 0.575  -0.208 C8   DES 19 
DES C9   C9   C 0 1 N N N -0.393 -10.029 20.974 -2.667 -0.686 -0.378 C9   DES 20 
DES HP91 1HP9 H 0 0 N N N -4.833 -4.967  22.051 1.636  1.149  1.766  HP91 DES 21 
DES HP92 2HP9 H 0 0 N N N -5.339 -6.567  21.314 3.345  0.833  1.379  HP92 DES 22 
DES HP93 3HP9 H 0 0 N N N -4.799 -6.575  22.931 2.369  1.873  0.314  HP93 DES 23 
DES HP81 1HP8 H 0 0 N N N -3.009 -5.814  20.539 2.656  -0.385 -0.666 HP81 DES 24 
DES HP82 2HP8 H 0 0 N N N -2.469 -5.822  22.156 1.923  -1.109 0.784  HP82 DES 25 
DES HP1  HP1  H 0 1 N N N -2.478 -7.971  18.672 -0.044 2.082  -2.036 HP1  DES 26 
DES HP2  HP2  H 0 1 N N N -3.949 -9.062  16.968 -0.364 2.045  -4.473 HP2  DES 27 
DES HOP3 3HOP H 0 0 N N N -7.017 -10.816 17.802 0.702  0.097  -6.394 HOP3 DES 28 
DES HP4  HP4  H 0 1 N N N -6.627 -10.372 20.092 0.430  -2.155 -4.529 HP4  DES 29 
DES HP5  HP5  H 0 1 N N N -5.146 -9.276  21.798 0.759  -2.133 -2.093 HP5  DES 30 
DES H5   H5   H 0 1 N N N -3.111 -7.945  24.557 -0.882 2.117  2.234  H5   DES 31 
DES H4   H4   H 0 1 N N N -2.023 -6.947  26.569 -0.610 1.899  4.667  H4   DES 32 
DES HO3  3HO  H 0 1 N N N 1.438  -5.841  26.640 -0.717 -0.558 6.272  HO3  DES 33 
DES H2   H2   H 0 1 N N N 1.699  -6.557  24.358 0.554  -2.186 4.185  H2   DES 34 
DES H1   H1   H 0 1 N N N 0.582  -7.561  22.345 0.279  -1.985 1.750  H1   DES 35 
DES H81  1H8  H 0 1 N N N -1.368 -10.412 22.865 -2.328 1.267  0.463  H81  DES 36 
DES H82  2H8  H 0 1 N N N -2.424 -10.513 21.534 -1.677 1.050  -1.179 H82  DES 37 
DES H91  1H9  H 0 1 N N N -0.080 -11.085 20.805 -3.649 -0.415 -0.765 H91  DES 38 
DES H92  2H9  H 0 1 N N N -0.591 -9.515  20.004 -2.175 -1.363 -1.076 H92  DES 39 
DES H93  3H9  H 0 1 N N N 0.464  -9.414  21.335 -2.781 -1.179 0.587  H93  DES 40 
# 
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 
DES CP9 CP8  SING N N 1  
DES CP9 HP91 SING N N 2  
DES CP9 HP92 SING N N 3  
DES CP9 HP93 SING N N 4  
DES CP8 CP7  SING N N 5  
DES CP8 HP81 SING N N 6  
DES CP8 HP82 SING N N 7  
DES CP7 CP6  SING N N 8  
DES CP7 C7   DOUB N E 9  
DES CP6 CP1  SING Y N 10 
DES CP6 CP5  DOUB Y N 11 
DES CP1 CP2  DOUB Y N 12 
DES CP1 HP1  SING N N 13 
DES CP2 CP3  SING Y N 14 
DES CP2 HP2  SING N N 15 
DES CP3 OP3  SING N N 16 
DES CP3 CP4  DOUB Y N 17 
DES OP3 HOP3 SING N N 18 
DES CP4 CP5  SING Y N 19 
DES CP4 HP4  SING N N 20 
DES CP5 HP5  SING N N 21 
DES C7  C6   SING N N 22 
DES C7  C8   SING N N 23 
DES C6  C5   SING Y N 24 
DES C6  C1   DOUB Y N 25 
DES C5  C4   DOUB Y N 26 
DES C5  H5   SING N N 27 
DES C4  C3   SING Y N 28 
DES C4  H4   SING N N 29 
DES C3  O3   SING N N 30 
DES C3  C2   DOUB Y N 31 
DES O3  HO3  SING N N 32 
DES C2  C1   SING Y N 33 
DES C2  H2   SING N N 34 
DES C1  H1   SING N N 35 
DES C8  C9   SING N N 36 
DES C8  H81  SING N N 37 
DES C8  H82  SING N N 38 
DES C9  H91  SING N N 39 
DES C9  H92  SING N N 40 
DES C9  H93  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 
DES SMILES           ACDLabs              10.04 Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2                                                                         
DES InChI            InChI                1.02b InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ 
DES InChIKey         InChI                1.02b RGLYKWWBQGJZGM-ISLYRVAYBW                                                                                   
DES SMILES_CANONICAL CACTVS               3.341 CC\C(c1ccc(O)cc1)=C(CC)/c2ccc(O)cc2                                                                         
DES SMILES           CACTVS               3.341 CCC(c1ccc(O)cc1)=C(CC)c2ccc(O)cc2                                                                           
DES SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O                                                                       
DES SMILES           "OpenEye OEToolkits" 1.5.0 CCC(=C(CC)c1ccc(cc1)O)c2ccc(cc2)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 
DES "SYSTEMATIC NAME" ACDLabs              10.04 "4,4'-(3E)-hex-3-ene-3,4-diyldiphenol"         
DES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol 
# 
