data_TE1
# 
_chem_comp.id                                    TE1 
_chem_comp.name                                  "(2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-17 
_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                        280.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TE1 
_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        3F8E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TE1 CAA  CAA  C 0 1 N N N -2.655 3.503  10.914 4.149  -2.153 -1.254 CAA  TE1 1  
TE1 OAB  OAB  O 0 1 N N N -5.978 5.210  9.084  1.475  -1.117 1.920  OAB  TE1 2  
TE1 OAC  OAC  O 0 1 N N N -6.802 6.820  12.868 1.504  2.453  -0.203 OAC  TE1 3  
TE1 CAD  CAD  C 0 1 N N N -7.536 7.398  13.805 1.413  3.765  -0.760 CAD  TE1 4  
TE1 CAE  CAE  C 0 1 N N N -4.642 2.021  10.428 4.588  -0.213 0.257  CAE  TE1 5  
TE1 CAF  CAF  C 0 1 N N N -4.143 3.480  10.394 3.634  -1.370 -0.045 CAF  TE1 6  
TE1 CAG  CAG  C 0 1 N N N -5.070 4.454  11.196 2.241  -0.815 -0.352 CAG  TE1 7  
TE1 CAH  CAH  C 0 1 N N S -6.214 5.255  10.398 1.675  -0.139 0.898  CAH  TE1 8  
TE1 CAI  CAI  C 0 1 Y N N -6.338 6.772  10.538 0.358  0.514  0.563  CAI  TE1 9  
TE1 CAJ  CAJ  C 0 1 Y N N -6.634 7.468  11.707 0.338  1.796  0.021  CAJ  TE1 10 
TE1 CAK  CAK  C 0 1 Y N N -6.706 8.820  11.642 -0.869 2.405  -0.291 CAK  TE1 11 
TE1 OAL  OAL  O 0 1 N N N -5.141 6.811  6.752  -2.480 -3.489 -0.735 OAL  TE1 12 
TE1 OAM  OAM  O 0 1 N N N -4.977 7.951  5.048  -1.535 -1.487 -0.938 OAM  TE1 13 
TE1 CAN  CAN  C 0 1 N N N -5.261 7.910  6.209  -2.431 -2.166 -0.474 CAN  TE1 14 
TE1 CAO  CAO  C 0 1 Y N N -6.135 7.485  9.379  -0.818 -0.162 0.788  CAO  TE1 15 
TE1 CAP  CAP  C 0 1 Y N N -6.186 8.852  9.320  -2.043 0.443  0.478  CAP  TE1 16 
TE1 CAQ  CAQ  C 0 1 Y N N -6.482 9.483  10.467 -2.060 1.740  -0.064 CAQ  TE1 17 
TE1 OAR  OAR  O 0 1 N N N -6.519 10.806 10.409 -3.241 2.335  -0.369 OAR  TE1 18 
TE1 CAS  CAS  C 0 1 N N N -5.502 9.152  6.855  -3.423 -1.567 0.340  CAS  TE1 19 
TE1 CAT  CAT  C 0 1 N N N -6.006 9.586  8.124  -3.300 -0.274 0.716  CAT  TE1 20 
TE1 HAA  HAA  H 0 1 N N N -2.277 4.536  10.899 5.141  -2.548 -1.035 HAA  TE1 21 
TE1 HAAA HAAA H 0 0 N N N -2.620 3.115  11.943 3.469  -2.978 -1.469 HAAA TE1 22 
TE1 HAAB HAAB H 0 0 N N N -2.030 2.874  10.263 4.204  -1.492 -2.119 HAAB TE1 23 
TE1 HOAB HOAB H 0 0 N N N -6.659 5.686  8.623  0.861  -1.823 1.674  HOAB TE1 24 
TE1 HAD  HAD  H 0 1 N N N -7.579 6.747  14.691 2.414  4.177  -0.888 HAD  TE1 25 
TE1 HADA HADA H 0 0 N N N -7.085 8.363  14.081 0.915  3.715  -1.729 HADA TE1 26 
TE1 HADB HADB H 0 0 N N N -8.554 7.565  13.422 0.840  4.406  -0.090 HADB TE1 27 
TE1 HAE  HAE  H 0 1 N N N -5.681 1.980  10.069 4.222  0.346  1.118  HAE  TE1 28 
TE1 HAEA HAEA H 0 0 N N N -4.005 1.401  9.780  5.581  -0.608 0.476  HAEA TE1 29 
TE1 HAEB HAEB H 0 0 N N N -4.596 1.642  11.460 4.643  0.448  -0.608 HAEB TE1 30 
TE1 HAF  HAF  H 0 1 N N N -4.177 3.850  9.359  3.579  -2.031 0.820  HAF  TE1 31 
TE1 HAG  HAG  H 0 1 N N N -5.584 3.845  11.954 2.310  -0.086 -1.160 HAG  TE1 32 
TE1 HAGA HAGA H 0 0 N N N -4.413 5.212  11.647 1.584  -1.630 -0.653 HAGA TE1 33 
TE1 HAH  HAH  H 0 1 N N N -7.093 4.753  10.829 2.376  0.618  1.251  HAH  TE1 34 
TE1 HAK  HAK  H 0 1 N N N -6.944 9.383  12.533 -0.878 3.401  -0.711 HAK  TE1 35 
TE1 HAO  HAO  H 0 1 N N N -5.925 6.939  8.471  -0.798 -1.159 1.204  HAO  TE1 36 
TE1 HOAR HOAR H 0 0 N N N -6.341 11.090 9.520  -3.547 2.164  -1.270 HOAR TE1 37 
TE1 HAS  HAS  H 0 1 N N N -5.236 9.988  6.225  -4.278 -2.144 0.661  HAS  TE1 38 
TE1 HAT  HAT  H 0 1 N N N -6.290 10.627 8.175  -4.128 0.232  1.191  HAT  TE1 39 
TE1 HOAL HOAL H 0 0 N N N -4.832 6.176  6.117  -1.761 -3.805 -1.299 HOAL TE1 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 
TE1 CAA CAF  SING N N 1  
TE1 OAB CAH  SING N N 2  
TE1 OAC CAD  SING N N 3  
TE1 OAC CAJ  SING N N 4  
TE1 CAE CAF  SING N N 5  
TE1 CAF CAG  SING N N 6  
TE1 CAG CAH  SING N N 7  
TE1 CAH CAI  SING N N 8  
TE1 CAI CAJ  DOUB Y N 9  
TE1 CAI CAO  SING Y N 10 
TE1 CAJ CAK  SING Y N 11 
TE1 CAK CAQ  DOUB Y N 12 
TE1 OAL CAN  SING N N 13 
TE1 OAM CAN  DOUB N N 14 
TE1 CAN CAS  SING N N 15 
TE1 CAO CAP  DOUB Y N 16 
TE1 CAP CAQ  SING Y N 17 
TE1 CAP CAT  SING N N 18 
TE1 CAQ OAR  SING N N 19 
TE1 CAS CAT  DOUB N N 20 
TE1 CAA HAA  SING N N 21 
TE1 CAA HAAA SING N N 22 
TE1 CAA HAAB SING N N 23 
TE1 OAB HOAB SING N N 24 
TE1 CAD HAD  SING N N 25 
TE1 CAD HADA SING N N 26 
TE1 CAD HADB SING N N 27 
TE1 CAE HAE  SING N N 28 
TE1 CAE HAEA SING N N 29 
TE1 CAE HAEB SING N N 30 
TE1 CAF HAF  SING N N 31 
TE1 CAG HAG  SING N N 32 
TE1 CAG HAGA SING N N 33 
TE1 CAH HAH  SING N N 34 
TE1 CAK HAK  SING N N 35 
TE1 CAO HAO  SING N N 36 
TE1 OAR HOAR SING N N 37 
TE1 CAS HAS  SING N Z 38 
TE1 CAT HAT  SING N N 39 
TE1 OAL HOAL SING N N 40 
# 
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 
TE1 SMILES           ACDLabs              12.01 "O=C(O)\C=C/c1c(O)cc(OC)c(c1)C(O)CC(C)C"                                                                                           
TE1 SMILES_CANONICAL CACTVS               3.370 "COc1cc(O)c(\C=C/C(O)=O)cc1[C@@H](O)CC(C)C"                                                                                        
TE1 SMILES           CACTVS               3.370 "COc1cc(O)c(C=CC(O)=O)cc1[CH](O)CC(C)C"                                                                                            
TE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@@H](c1cc(c(cc1OC)O)/C=C\C(=O)O)O"                                                                                        
TE1 SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)CC(c1cc(c(cc1OC)O)C=CC(=O)O)O"                                                                                               
TE1 InChI            InChI                1.03  "InChI=1S/C15H20O5/c1-9(2)6-13(17)11-7-10(4-5-15(18)19)12(16)8-14(11)20-3/h4-5,7-9,13,16-17H,6H2,1-3H3,(H,18,19)/b5-4-/t13-/m0/s1" 
TE1 InChIKey         InChI                1.03  KXEZMFMTEVLUPQ-ZFDPJTLLSA-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 
TE1 "SYSTEMATIC NAME" ACDLabs              12.01 "(2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid"  
TE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(Z)-3-[2-hydroxy-5-[(1S)-1-hydroxy-3-methyl-butyl]-4-methoxy-phenyl]prop-2-enoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TE1 "Create component"     2008-11-17 PDBJ 
TE1 "Modify aromatic_flag" 2011-06-04 RCSB 
TE1 "Modify descriptor"    2011-06-04 RCSB 
# 
