data_SXX
# 
_chem_comp.id                                    SXX 
_chem_comp.name                                  SINAPINATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-30 
_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                        224.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SXX 
_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        1WB4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
SXX C1   C1   C 0 1 Y N N 11.696 113.444 16.822 -0.364 0.006  2.403  C1   SXX 1  
SXX C2   C2   C 0 1 Y N N 11.452 112.313 15.963 0.988  0.009  2.070  C2   SXX 2  
SXX C3   C3   C 0 1 Y N N 10.635 112.438 14.833 1.374  0.005  0.743  C3   SXX 3  
SXX C4   C4   C 0 1 Y N N 10.015 113.682 14.565 0.404  0.004  -0.266 C4   SXX 4  
SXX C5   C5   C 0 1 Y N N 10.277 114.819 15.370 -0.953 0.006  0.072  C5   SXX 5  
SXX C6   C6   C 0 1 Y N N 11.082 114.693 16.519 -1.331 0.010  1.401  C6   SXX 6  
SXX O7   O7   O 0 1 N N N 12.471 113.353 17.944 -0.740 0.009  3.709  O7   SXX 7  
SXX O8   O8   O 0 1 N N N 11.326 115.689 17.433 -2.651 0.012  1.731  O8   SXX 8  
SXX O9   O9   O 0 1 N N N 12.033 111.183 16.391 1.929  0.009  3.051  O9   SXX 9  
SXX C10  C10  C 0 1 N N N 9.116  113.715 13.381 0.811  -0.000 -1.678 C10  SXX 10 
SXX C11  C11  C 0 1 N N N 8.454  114.809 12.981 -0.125 -0.001 -2.651 C11  SXX 11 
SXX C12  C12  C 0 1 N N N 7.575  114.759 11.770 0.266  -0.005 -4.013 C12  SXX 12 
SXX O13  O13  O 0 1 N N N 6.997  115.933 11.473 -0.669 -0.006 -4.985 O13  SXX 13 
SXX O14  O14  O 0 1 N N N 7.362  113.739 11.080 1.447  -0.008 -4.306 O14  SXX 14 
SXX C15  C15  C 0 1 N N N 11.793 109.961 15.685 3.202  0.006  2.402  C15  SXX 15 
SXX C14  C14  C 0 1 N N N 10.501 116.888 17.489 -3.384 0.010  0.504  C14  SXX 16 
SXX H3   H3   H 0 1 N N N 10.476 111.578 14.160 2.423  0.003  0.485  H3   SXX 17 
SXX H5   H5   H 0 1 N N N 9.852  115.799 15.097 -1.704 0.006  -0.703 H5   SXX 18 
SXX H7   H7   H 0 1 N N N 12.632 114.099 18.510 -0.822 -0.916 3.978  H7   SXX 19 
SXX H10  H10  H 0 1 N N N 8.987  112.787 12.799 1.859  -0.002 -1.938 H10  SXX 20 
SXX H11  H11  H 0 1 N N N 8.557  115.751 13.546 -1.173 0.000  -2.391 H11  SXX 21 
SXX H13  H13  H 0 1 N N N 6.439  115.901 10.704 -0.196 -0.009 -5.828 H13  SXX 22 
SXX H151 1H15 H 0 0 N N N 12.276 109.021 16.041 3.993  0.006  3.153  H151 SXX 23 
SXX H152 2H15 H 0 0 N N N 12.053 110.112 14.611 3.291  -0.885 1.781  H152 SXX 24 
SXX H153 3H15 H 0 0 N N N 10.692 109.795 15.623 3.294  0.894  1.777  H153 SXX 25 
SXX H141 1H14 H 0 0 N N N 10.699 117.697 18.231 -4.452 0.012  0.720  H141 SXX 26 
SXX H142 2H14 H 0 0 N N N 9.439  116.569 17.604 -3.128 0.898  -0.072 H142 SXX 27 
SXX H143 3H14 H 0 0 N N N 10.495 117.348 16.473 -3.130 -0.881 -0.068 H143 SXX 28 
# 
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 
SXX C1  C2   DOUB Y N 1  
SXX C1  C6   SING Y N 2  
SXX C1  O7   SING N N 3  
SXX C2  C3   SING Y N 4  
SXX C2  O9   SING N N 5  
SXX C3  C4   DOUB Y N 6  
SXX C3  H3   SING N N 7  
SXX C4  C5   SING Y N 8  
SXX C4  C10  SING N N 9  
SXX C5  C6   DOUB Y N 10 
SXX C5  H5   SING N N 11 
SXX C6  O8   SING N N 12 
SXX O7  H7   SING N N 13 
SXX O8  C14  SING N N 14 
SXX O9  C15  SING N N 15 
SXX C10 C11  DOUB N E 16 
SXX C10 H10  SING N N 17 
SXX C11 C12  SING N N 18 
SXX C11 H11  SING N N 19 
SXX C12 O13  SING N N 20 
SXX C12 O14  DOUB N N 21 
SXX O13 H13  SING N N 22 
SXX C15 H151 SING N N 23 
SXX C15 H152 SING N N 24 
SXX C15 H153 SING N N 25 
SXX C14 H141 SING N N 26 
SXX C14 H142 SING N N 27 
SXX C14 H143 SING N N 28 
# 
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 
SXX SMILES           ACDLabs              10.04 "O=C(O)\C=C\c1cc(OC)c(O)c(OC)c1"                                                             
SXX SMILES_CANONICAL CACTVS               3.341 "COc1cc(\C=C\C(O)=O)cc(OC)c1O"                                                               
SXX SMILES           CACTVS               3.341 "COc1cc(C=CC(O)=O)cc(OC)c1O"                                                                 
SXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1O)OC)\C=C\C(=O)O"                                                               
SXX SMILES           "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1O)OC)C=CC(=O)O"                                                                 
SXX InChI            InChI                1.03  "InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+" 
SXX InChIKey         InChI                1.03  PCMORTLOPMLEFB-ONEGZZNKSA-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 
SXX "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid" 
SXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-(4-hydroxy-3,5-dimethoxy-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 
SXX "Create component"  2004-10-30 EBI  
SXX "Modify descriptor" 2011-06-04 RCSB 
# 
