data_J57 # _chem_comp.id J57 _chem_comp.name "(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-06 _chem_comp.pdbx_modified_date 2017-11-03 _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 282.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J57 _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 5MKU _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 J57 C1 C1 C 0 1 N N N 29.769 -14.043 -12.975 -4.633 -0.045 0.215 C1 J57 1 J57 C2 C2 C 0 1 N N N 29.926 -15.266 -13.438 -3.429 0.552 0.081 C2 J57 2 J57 C3 C3 C 0 1 Y N N 29.081 -16.436 -13.143 -2.215 -0.265 -0.057 C3 J57 3 J57 C4 C4 C 0 1 Y N N 29.014 -17.470 -14.083 -0.967 0.351 -0.190 C4 J57 4 J57 C5 C5 C 0 1 Y N N 28.070 -18.506 -13.985 0.175 -0.426 -0.321 C5 J57 5 J57 C6 C6 C 0 1 Y N N 27.982 -19.544 -15.052 1.503 0.221 -0.462 C6 J57 6 J57 C7 C7 C 0 1 Y N N 27.950 -19.202 -16.409 2.566 -0.181 0.344 C7 J57 7 J57 C8 C8 C 0 1 Y N N 27.855 -20.164 -17.409 3.800 0.420 0.205 C8 J57 8 J57 O O1 O 0 1 N N N 31.568 -13.026 -14.130 -5.725 1.957 0.337 O J57 9 J57 C C9 C 0 1 N N N 30.539 -12.892 -13.467 -5.805 0.743 0.343 C J57 10 J57 O1 O2 O 0 1 N N N 30.089 -11.763 -13.073 -7.008 0.147 0.472 O1 J57 11 J57 C17 C10 C 0 1 Y N N 28.190 -16.453 -12.078 -2.305 -1.663 -0.051 C17 J57 12 J57 C16 C11 C 0 1 Y N N 27.272 -17.480 -11.938 -1.169 -2.430 -0.180 C16 J57 13 J57 C15 C12 C 0 1 Y N N 27.193 -18.484 -12.892 0.072 -1.823 -0.319 C15 J57 14 J57 O2 O3 O 0 1 N N N 26.252 -19.483 -12.856 1.188 -2.585 -0.446 O2 J57 15 J57 C14 C13 C 0 1 Y N N 27.899 -20.894 -14.723 1.692 1.230 -1.405 C14 J57 16 J57 C13 C14 C 0 1 Y N N 27.803 -21.857 -15.705 2.930 1.828 -1.532 C13 J57 17 J57 C12 C15 C 0 1 Y N N 27.807 -21.500 -17.042 3.983 1.421 -0.733 C12 J57 18 J57 C9 C16 C 0 1 N N N 27.771 -19.763 -18.875 4.951 -0.014 1.076 C9 J57 19 J57 C11 C17 C 0 1 N N N 28.983 -18.969 -19.270 6.089 -0.534 0.195 C11 J57 20 J57 C10 C18 C 0 1 N N N 26.539 -18.911 -19.192 5.446 1.178 1.898 C10 J57 21 J57 H1 H1 H 0 1 N N N 29.039 -13.878 -12.196 -4.704 -1.123 0.221 H1 J57 22 J57 H2 H2 H 0 1 N N N 30.761 -15.428 -14.103 -3.358 1.630 0.076 H2 J57 23 J57 H3 H3 H 0 1 N N N 29.709 -17.472 -14.909 -0.892 1.429 -0.192 H3 J57 24 J57 H4 H4 H 0 1 N N N 28.001 -18.160 -16.688 2.424 -0.962 1.076 H4 J57 25 J57 H H5 H 0 1 N N N 30.667 -11.070 -13.371 -7.747 0.766 0.552 H J57 26 J57 H17 H6 H 0 1 N N N 28.213 -15.655 -11.350 -3.268 -2.140 0.057 H17 J57 27 J57 H16 H7 H 0 1 N N N 26.614 -17.500 -11.082 -1.244 -3.507 -0.174 H16 J57 28 J57 H15 H8 H 0 1 N N N 25.710 -19.381 -12.082 1.607 -2.812 0.395 H15 J57 29 J57 H14 H9 H 0 1 N N N 27.910 -21.191 -13.685 0.873 1.542 -2.035 H14 J57 30 J57 H13 H10 H 0 1 N N N 27.724 -22.898 -15.429 3.078 2.610 -2.262 H13 J57 31 J57 H12 H11 H 0 1 N N N 27.773 -22.266 -17.803 4.951 1.889 -0.839 H12 J57 32 J57 H5 H12 H 0 1 N N N 27.730 -20.676 -19.487 4.620 -0.805 1.747 H5 J57 33 J57 H10 H13 H 0 1 N N N 29.890 -19.553 -19.055 6.420 0.258 -0.476 H10 J57 34 J57 H11 H14 H 0 1 N N N 28.938 -18.743 -20.346 6.922 -0.848 0.825 H11 J57 35 J57 H9 H15 H 0 1 N N N 29.008 -18.029 -18.698 5.737 -1.383 -0.390 H9 J57 36 J57 H7 H16 H 0 1 N N N 25.629 -19.463 -18.914 4.635 1.549 2.525 H7 J57 37 J57 H6 H17 H 0 1 N N N 26.586 -17.972 -18.621 6.278 0.865 2.527 H6 J57 38 J57 H8 H18 H 0 1 N N N 26.517 -18.685 -20.268 5.777 1.970 1.226 H8 J57 39 # 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 J57 C11 C9 SING N N 1 J57 C10 C9 SING N N 2 J57 C9 C8 SING N N 3 J57 C8 C12 DOUB Y N 4 J57 C8 C7 SING Y N 5 J57 C12 C13 SING Y N 6 J57 C7 C6 DOUB Y N 7 J57 C13 C14 DOUB Y N 8 J57 C6 C14 SING Y N 9 J57 C6 C5 SING N N 10 J57 O C DOUB N N 11 J57 C4 C5 DOUB Y N 12 J57 C4 C3 SING Y N 13 J57 C5 C15 SING Y N 14 J57 C O1 SING N N 15 J57 C C1 SING N N 16 J57 C2 C3 SING N N 17 J57 C2 C1 DOUB N E 18 J57 C3 C17 DOUB Y N 19 J57 C15 O2 SING N N 20 J57 C15 C16 DOUB Y N 21 J57 C17 C16 SING Y N 22 J57 C1 H1 SING N N 23 J57 C2 H2 SING N N 24 J57 C4 H3 SING N N 25 J57 C7 H4 SING N N 26 J57 O1 H SING N N 27 J57 C17 H17 SING N N 28 J57 C16 H16 SING N N 29 J57 O2 H15 SING N N 30 J57 C14 H14 SING N N 31 J57 C13 H13 SING N N 32 J57 C12 H12 SING N N 33 J57 C9 H5 SING N N 34 J57 C11 H10 SING N N 35 J57 C11 H11 SING N N 36 J57 C11 H9 SING N N 37 J57 C10 H7 SING N N 38 J57 C10 H6 SING N N 39 J57 C10 H8 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 J57 InChI InChI 1.03 "InChI=1S/C18H18O3/c1-12(2)14-4-3-5-15(11-14)16-10-13(6-8-17(16)19)7-9-18(20)21/h3-12,19H,1-2H3,(H,20,21)/b9-7+" J57 InChIKey InChI 1.03 CIHKFLQGYXDCJN-VQHVLOKHSA-N J57 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cccc(c1)c2cc(\C=C\C(O)=O)ccc2O" J57 SMILES CACTVS 3.385 "CC(C)c1cccc(c1)c2cc(C=CC(O)=O)ccc2O" J57 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O" J57 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cccc(c1)c2cc(ccc2O)C=CC(=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 J57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)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 J57 "Create component" 2016-12-06 EBI J57 "Initial release" 2017-11-08 RCSB #