data_TMY
# 
_chem_comp.id                                    TMY 
_chem_comp.name                                  "ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-12-28 
_chem_comp.pdbx_modified_date                    2012-09-21 
_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                        380.475 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TMY 
_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        3V3Q 
_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 
TMY C1   C1   C 0 1 Y N N -11.127 24.278 5.558  -1.754 -0.119 0.589  C1   TMY 1  
TMY C2   C2   C 0 1 Y N N -11.036 25.405 4.723  -3.004 0.457  0.470  C2   TMY 2  
TMY C3   C3   C 0 1 Y N N -11.189 26.703 5.297  -3.130 1.758  -0.011 C3   TMY 3  
TMY C4   C4   C 0 1 Y N N -11.417 26.855 6.659  -1.997 2.484  -0.373 C4   TMY 4  
TMY C5   C5   C 0 1 Y N N -11.501 25.763 7.494  -0.744 1.915  -0.256 C5   TMY 5  
TMY C6   C6   C 0 1 Y N N -11.366 24.477 7.010  -0.613 0.608  0.227  C6   TMY 6  
TMY C13  C13  C 0 1 N N N -11.006 22.870 5.143  -1.618 -1.525 1.115  C13  TMY 7  
TMY C14  C14  C 0 1 N N N -12.077 22.055 5.226  -1.561 -2.490 -0.041 C14  TMY 8  
TMY O15  O15  O 0 1 N N N -13.248 22.566 5.622  -1.624 -2.079 -1.175 O15  TMY 9  
TMY O16  O16  O 0 1 N N N -11.992 20.635 4.882  -1.439 -3.807 0.190  O16  TMY 10 
TMY C17  C17  C 0 1 N N N -11.335 19.721 5.770  -1.391 -4.677 -0.971 C17  TMY 11 
TMY C18  C18  C 0 1 N N N -11.794 19.796 7.220  -1.252 -6.131 -0.513 C18  TMY 12 
TMY C19  C19  C 0 1 N N N -11.501 23.356 8.010  0.718  -0.001 0.353  C19  TMY 13 
TMY C20  C20  C 0 1 N N N -12.857 23.106 8.635  1.951  0.825  0.092  C20  TMY 14 
TMY C21  C21  C 0 1 N N N -13.150 21.706 9.186  3.196  -0.042 0.290  C21  TMY 15 
TMY C22  C22  C 0 1 N N N -14.646 21.427 9.011  4.449  0.796  0.025  C22  TMY 16 
TMY C23  C23  C 0 1 N N N -15.538 22.477 9.692  5.694  -0.071 0.224  C23  TMY 17 
TMY C24  C24  C 0 1 N N N -16.459 23.213 8.709  6.946  0.767  -0.041 C24  TMY 18 
TMY C25  C25  C 0 1 N N N -17.247 24.337 9.379  8.191  -0.099 0.158  C25  TMY 19 
TMY C26  C26  C 0 1 N N N -17.602 25.410 8.372  9.444  0.739  -0.107 C26  TMY 20 
TMY O27  O27  O 0 1 N N N -10.529 22.706 8.329  0.824  -1.167 0.667  O27  TMY 21 
TMY O28  O28  O 0 1 N N N -10.804 25.286 3.379  -4.112 -0.248 0.822  O28  TMY 22 
TMY O29  O29  O 0 1 N N N -11.079 27.845 4.554  -4.361 2.321  -0.128 O29  TMY 23 
TMY O30  O30  O 0 1 N N N -11.564 28.073 7.219  -2.126 3.754  -0.842 O30  TMY 24 
TMY C31  C31  C 0 1 N N N -11.669 24.432 2.623  -4.787 -0.958 -0.219 C31  TMY 25 
TMY C32  C32  C 0 1 N N N -9.883  28.546 4.745  -4.823 3.105  0.973  C32  TMY 26 
TMY C33  C33  C 0 1 N N N -11.096 28.304 8.553  -0.923 4.440  -1.194 C33  TMY 27 
TMY H5   H5   H 0 1 N N N -11.676 25.916 8.549  0.134  2.478  -0.538 H5   TMY 28 
TMY H13  H13  H 0 1 N N N -10.689 22.874 4.090  -0.703 -1.606 1.702  H13  TMY 29 
TMY H17  H17  H 0 1 N N N -11.518 18.699 5.406  -2.308 -4.565 -1.548 H17  TMY 30 
TMY H17A H17A H 0 0 N N N -10.256 19.933 5.742  -0.536 -4.409 -1.591 H17A TMY 31 
TMY H18  H18  H 0 1 N N N -11.236 19.062 7.820  -0.335 -6.244 0.065  H18  TMY 32 
TMY H18A H18A H 0 0 N N N -11.608 20.807 7.612  -2.107 -6.399 0.107  H18A TMY 33 
TMY H18B H18B H 0 0 N N N -12.870 19.574 7.276  -1.216 -6.784 -1.384 H18B TMY 34 
TMY H20  H20  H 0 1 N N N -12.968 23.815 9.468  1.928  1.198  -0.932 H20  TMY 35 
TMY H20A H20A H 0 0 N N N -13.615 23.320 7.867  1.979  1.666  0.785  H20A TMY 36 
TMY H21  H21  H 0 1 N N N -12.564 20.958 8.632  3.219  -0.415 1.314  H21  TMY 37 
TMY H21A H21A H 0 0 N N N -12.885 21.663 10.253 3.168  -0.883 -0.403 H21A TMY 38 
TMY H22  H22  H 0 1 N N N -14.877 21.416 7.936  4.426  1.170  -0.998 H22  TMY 39 
TMY H22A H22A H 0 0 N N N -14.872 20.442 9.445  4.477  1.637  0.718  H22A TMY 40 
TMY H23  H23  H 0 1 N N N -16.161 21.972 10.445 5.717  -0.444 1.248  H23  TMY 41 
TMY H23A H23A H 0 0 N N N -14.892 23.217 10.188 5.666  -0.911 -0.469 H23A TMY 42 
TMY H24  H24  H 0 1 N N N -15.845 23.643 7.904  6.923  1.141  -1.065 H24  TMY 43 
TMY H24A H24A H 0 0 N N N -17.169 22.490 8.282  6.974  1.608  0.652  H24A TMY 44 
TMY H25  H25  H 0 1 N N N -18.172 23.924 9.809  8.214  -0.473 1.182  H25  TMY 45 
TMY H25A H25A H 0 0 N N N -16.636 24.780 10.179 8.163  -0.940 -0.535 H25A TMY 46 
TMY H26  H26  H 0 1 N N N -18.168 26.210 8.872  9.421  1.112  -1.131 H26  TMY 47 
TMY H26A H26A H 0 0 N N N -16.680 25.828 7.941  9.472  1.580  0.586  H26A TMY 48 
TMY H26B H26B H 0 0 N N N -18.216 24.972 7.571  10.331 0.122  0.035  H26B TMY 49 
TMY H31  H31  H 0 1 N N N -11.360 24.438 1.567  -5.037 -0.269 -1.026 H31  TMY 50 
TMY H31A H31A H 0 0 N N N -11.607 23.407 3.017  -4.138 -1.745 -0.602 H31A TMY 51 
TMY H31B H31B H 0 0 N N N -12.704 24.794 2.704  -5.701 -1.401 0.177  H31B TMY 52 
TMY H32  H32  H 0 1 N N N -9.880  29.446 4.112  -4.187 3.983  1.086  H32  TMY 53 
TMY H32A H32A H 0 0 N N N -9.796  28.841 5.801  -5.849 3.422  0.788  H32A TMY 54 
TMY H32B H32B H 0 0 N N N -9.033  27.903 4.472  -4.786 2.510  1.885  H32B TMY 55 
TMY H33  H33  H 0 1 N N N -11.300 29.347 8.838  -0.278 4.515  -0.319 H33  TMY 56 
TMY H33A H33A H 0 0 N N N -11.615 27.626 9.246  -0.407 3.888  -1.980 H33A TMY 57 
TMY H33B H33B H 0 0 N N N -10.013 28.117 8.599  -1.167 5.440  -1.553 H33B TMY 58 
TMY H13A H13A H 0 0 N N N -10.215 22.422 5.762  -2.475 -1.762 1.745  H13A TMY 59 
# 
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 
TMY C1  C2   DOUB Y N 1  
TMY C1  C6   SING Y N 2  
TMY C1  C13  SING N N 3  
TMY C2  C3   SING Y N 4  
TMY C2  O28  SING N N 5  
TMY C3  C4   DOUB Y N 6  
TMY C3  O29  SING N N 7  
TMY C4  C5   SING Y N 8  
TMY C4  O30  SING N N 9  
TMY C5  C6   DOUB Y N 10 
TMY C6  C19  SING N N 11 
TMY C13 C14  SING N N 12 
TMY C14 O15  DOUB N N 13 
TMY C14 O16  SING N N 14 
TMY O16 C17  SING N N 15 
TMY C17 C18  SING N N 16 
TMY C19 C20  SING N N 17 
TMY C19 O27  DOUB N N 18 
TMY C20 C21  SING N N 19 
TMY C21 C22  SING N N 20 
TMY C22 C23  SING N N 21 
TMY C23 C24  SING N N 22 
TMY C24 C25  SING N N 23 
TMY C25 C26  SING N N 24 
TMY O28 C31  SING N N 25 
TMY O29 C32  SING N N 26 
TMY O30 C33  SING N N 27 
TMY C5  H5   SING N N 28 
TMY C13 H13  SING N N 29 
TMY C17 H17  SING N N 30 
TMY C17 H17A SING N N 31 
TMY C18 H18  SING N N 32 
TMY C18 H18A SING N N 33 
TMY C18 H18B SING N N 34 
TMY C20 H20  SING N N 35 
TMY C20 H20A SING N N 36 
TMY C21 H21  SING N N 37 
TMY C21 H21A SING N N 38 
TMY C22 H22  SING N N 39 
TMY C22 H22A SING N N 40 
TMY C23 H23  SING N N 41 
TMY C23 H23A SING N N 42 
TMY C24 H24  SING N N 43 
TMY C24 H24A SING N N 44 
TMY C25 H25  SING N N 45 
TMY C25 H25A SING N N 46 
TMY C26 H26  SING N N 47 
TMY C26 H26A SING N N 48 
TMY C26 H26B SING N N 49 
TMY C31 H31  SING N N 50 
TMY C31 H31A SING N N 51 
TMY C31 H31B SING N N 52 
TMY C32 H32  SING N N 53 
TMY C32 H32A SING N N 54 
TMY C32 H32B SING N N 55 
TMY C33 H33  SING N N 56 
TMY C33 H33A SING N N 57 
TMY C33 H33B SING N N 58 
TMY C13 H13A SING N N 59 
# 
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 
TMY SMILES           ACDLabs              12.01 "O=C(OCC)Cc1c(OC)c(OC)c(OC)cc1C(=O)CCCCCCC"                                                                          
TMY InChI            InChI                1.03  "InChI=1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3" 
TMY InChIKey         InChI                1.03  WCYMJQXRLIDSAQ-UHFFFAOYSA-N                                                                                          
TMY SMILES_CANONICAL CACTVS               3.370 "CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC"                                                                          
TMY SMILES           CACTVS               3.370 "CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC"                                                                          
TMY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)OC)OC"                                                                          
TMY SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)OC)OC"                                                                          
# 
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 
TMY "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate"      
TMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 2-(2,3,4-trimethoxy-6-octanoyl-phenyl)ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TMY "Create component" 2011-12-28 PDBJ 
TMY "Initial release"  2012-09-21 RCSB 
# 
