data_3LF
# 
_chem_comp.id                                    3LF 
_chem_comp.name                                  "3-(3,4,5-trimethoxyphenyl)propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-09-12 
_chem_comp.pdbx_modified_date                    2016-11-25 
_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                        240.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3LF 
_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        4Q1M 
_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 
3LF C   C   C 0 1 N N N 10.928 3.111 23.486 4.324  -0.002 0.122  C   3LF 1  
3LF O   O   O 0 1 N N N 11.203 4.239 22.895 5.255  -0.002 1.088  O   3LF 2  
3LF C1  C1  C 0 1 N N N 9.695  2.995 24.386 2.862  -0.001 0.484  C1  3LF 3  
3LF O1  O1  O 0 1 N N N 6.852  1.644 28.722 -2.115 2.382  0.234  O1  3LF 4  
3LF C2  C2  C 0 1 N N N 9.342  4.114 25.328 2.019  -0.001 -0.793 C2  3LF 5  
3LF O2  O2  O 0 1 N N N 4.582  2.953 28.067 -3.455 0.001  0.567  O2  3LF 6  
3LF C3  C3  C 0 1 Y N N 8.038  3.769 26.063 0.557  -0.001 -0.430 C3  3LF 7  
3LF O3  O3  O 0 1 N N N 4.536  4.792 25.986 -2.116 -2.382 0.234  O3  3LF 8  
3LF C4  C4  C 0 1 Y N N 8.106  2.820 27.031 -0.112 1.198  -0.264 C4  3LF 9  
3LF O4  O4  O 0 1 N N N 11.541 2.157 23.256 4.659  0.003  -1.039 O4  3LF 10 
3LF C5  C5  C 0 1 Y N N 6.945  2.541 27.741 -1.458 1.203  0.070  C5  3LF 11 
3LF C6  C6  C 0 1 N N N 7.918  0.801 29.082 -1.356 3.579  0.045  C6  3LF 12 
3LF C7  C7  C 0 1 Y N N 5.728  3.217 27.363 -2.135 0.000  0.238  C7  3LF 13 
3LF C8  C8  C 0 1 N N N 4.654  3.407 29.379 -4.392 0.001  -0.512 C8  3LF 14 
3LF C9  C9  C 0 1 Y N N 5.693  4.189 26.303 -1.459 -1.202 0.070  C9  3LF 15 
3LF C10 C10 C 0 1 N N N 4.390  5.529 24.822 -1.359 -3.579 0.046  C10 3LF 16 
3LF C11 C11 C 0 1 Y N N 6.895  4.445 25.660 -0.114 -1.199 -0.269 C11 3LF 17 
3LF H   H   H 0 1 N N N 11.935 4.116 22.302 6.181  -0.002 0.807  H   3LF 18 
3LF H1  H1  H 0 1 N N N 8.829  2.854 23.722 2.632  -0.891 1.071  H1  3LF 19 
3LF H2  H2  H 0 1 N N N 9.835  2.094 25.002 2.633  0.889  1.070  H2  3LF 20 
3LF H4  H4  H 0 1 N N N 10.152 4.247 26.060 2.248  0.888  -1.379 H4  3LF 21 
3LF H3  H3  H 0 1 N N N 9.207  5.045 24.758 2.248  -0.891 -1.379 H3  3LF 22 
3LF H5  H5  H 0 1 N N N 9.029  2.301 27.242 0.414  2.132  -0.395 H5  3LF 23 
3LF H7  H7  H 0 1 N N N 7.607  0.150 29.912 -0.960 3.602  -0.970 H7  3LF 24 
3LF H8  H8  H 0 1 N N N 8.204  0.182 28.219 -1.998 4.445  0.205  H8  3LF 25 
3LF H6  H6  H 0 1 N N N 8.778  1.411 29.396 -0.531 3.601  0.758  H6  3LF 26 
3LF H11 H11 H 0 1 N N N 3.714  3.173 29.901 -5.406 0.002  -0.113 H11 3LF 27 
3LF H10 H10 H 0 1 N N N 5.492  2.912 29.893 -4.242 0.891  -1.123 H10 3LF 28 
3LF H9  H9  H 0 1 N N N 4.813  4.495 29.382 -4.243 -0.889 -1.123 H9  3LF 29 
3LF H12 H12 H 0 1 N N N 3.367  5.930 24.767 -0.963 -3.602 -0.970 H12 3LF 30 
3LF H13 H13 H 0 1 N N N 5.110  6.361 24.822 -0.534 -3.602 0.758  H13 3LF 31 
3LF H14 H14 H 0 1 N N N 4.577  4.882 23.952 -2.001 -4.444 0.205  H14 3LF 32 
3LF H15 H15 H 0 1 N N N 6.941  5.163 24.854 0.411  -2.133 -0.404 H15 3LF 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 
3LF O   C   SING N N 1  
3LF O4  C   DOUB N N 2  
3LF C   C1  SING N N 3  
3LF C1  C2  SING N N 4  
3LF C10 O3  SING N N 5  
3LF C2  C3  SING N N 6  
3LF C11 C3  DOUB Y N 7  
3LF C11 C9  SING Y N 8  
3LF O3  C9  SING N N 9  
3LF C3  C4  SING Y N 10 
3LF C9  C7  DOUB Y N 11 
3LF C4  C5  DOUB Y N 12 
3LF C7  C5  SING Y N 13 
3LF C7  O2  SING N N 14 
3LF C5  O1  SING N N 15 
3LF O2  C8  SING N N 16 
3LF O1  C6  SING N N 17 
3LF O   H   SING N N 18 
3LF C1  H1  SING N N 19 
3LF C1  H2  SING N N 20 
3LF C2  H4  SING N N 21 
3LF C2  H3  SING N N 22 
3LF C4  H5  SING N N 23 
3LF C6  H7  SING N N 24 
3LF C6  H8  SING N N 25 
3LF C6  H6  SING N N 26 
3LF C8  H11 SING N N 27 
3LF C8  H10 SING N N 28 
3LF C8  H9  SING N N 29 
3LF C10 H12 SING N N 30 
3LF C10 H13 SING N N 31 
3LF C10 H14 SING N N 32 
3LF C11 H15 SING N N 33 
# 
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 
3LF SMILES           ACDLabs              12.01 "O=C(O)CCc1cc(OC)c(OC)c(OC)c1"                                                               
3LF InChI            InChI                1.03  "InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)" 
3LF InChIKey         InChI                1.03  ZCYXGVJUZBKJAI-UHFFFAOYSA-N                                                                  
3LF SMILES_CANONICAL CACTVS               3.385 "COc1cc(CCC(O)=O)cc(OC)c1OC"                                                                 
3LF SMILES           CACTVS               3.385 "COc1cc(CCC(O)=O)cc(OC)c1OC"                                                                 
3LF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1OC)OC)CCC(=O)O"                                                                 
3LF SMILES           "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1OC)OC)CCC(=O)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 
3LF "SYSTEMATIC NAME" ACDLabs              12.01 "3-(3,4,5-trimethoxyphenyl)propanoic acid" 
3LF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(3,4,5-trimethoxyphenyl)propanoic 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 
3LF "Create component" 2014-09-12 RCSB 
3LF "Initial release"  2016-11-30 RCSB 
# 
