data_55B # _chem_comp.id 55B _chem_comp.name "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Sinapyl alcohol; sinapoyl alcohol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-27 _chem_comp.pdbx_modified_date 2020-05-26 _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 210.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 55B _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 5CVU _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 55B CAA C1 C 0 1 N N N 88.076 41.678 85.338 2.654 3.128 -0.069 CAA 55B 1 55B OAJ O1 O 0 1 N N N 89.442 41.169 85.367 2.922 1.724 -0.090 OAJ 55B 2 55B CAN C2 C 0 1 Y N N 89.529 40.205 86.311 1.849 0.890 -0.031 CAN 55B 3 55B CAG C3 C 0 1 Y N N 88.602 40.350 87.356 0.570 1.413 0.045 CAG 55B 4 55B CAM C4 C 0 1 Y N N 90.485 39.141 86.222 2.039 -0.488 -0.053 CAM 55B 5 55B OAD O2 O 0 1 N N N 91.497 39.011 85.114 3.297 -0.999 -0.133 OAD 55B 6 55B CAO C5 C 0 1 Y N N 90.394 38.233 87.353 0.944 -1.344 0.007 CAO 55B 7 55B OAK O3 O 0 1 N N N 91.190 37.122 87.413 1.132 -2.691 -0.014 OAK 55B 8 55B CAB C6 C 0 1 N N N 90.423 36.138 88.166 -0.037 -3.510 0.051 CAB 55B 9 55B CAH C7 C 0 1 Y N N 89.443 38.381 88.414 -0.337 -0.826 0.089 CAH 55B 10 55B CAL C8 C 0 1 Y N N 88.539 39.444 88.398 -0.530 0.556 0.105 CAL 55B 11 55B CAF C9 C 0 1 N N N 87.606 39.616 89.390 -1.897 1.112 0.187 CAF 55B 12 55B CAE C10 C 0 1 N N N 88.141 39.446 90.782 -2.941 0.297 0.244 CAE 55B 13 55B CAI C11 C 0 1 N N N 87.040 39.580 91.831 -4.335 0.863 0.327 CAI 55B 14 55B OAC O4 O 0 1 N N N 86.979 38.312 92.486 -5.189 0.164 -0.581 OAC 55B 15 55B H1 H1 H 0 1 N N N 87.993 42.464 84.573 3.594 3.678 -0.121 H1 55B 16 55B H2 H2 H 0 1 N N N 87.384 40.857 85.097 2.031 3.391 -0.923 H2 55B 17 55B H3 H3 H 0 1 N N N 87.820 42.097 86.322 2.133 3.385 0.854 H3 55B 18 55B H4 H4 H 0 1 N N N 87.922 41.189 87.345 0.424 2.483 0.059 H4 55B 19 55B H5 H5 H 0 1 N N N 92.025 38.234 85.257 3.714 -1.154 0.726 H5 55B 20 55B H6 H6 H 0 1 N N N 91.005 35.209 88.256 -0.574 -3.304 0.977 H6 55B 21 55B H7 H7 H 0 1 N N N 90.205 36.533 89.169 -0.682 -3.291 -0.800 H7 55B 22 55B H8 H8 H 0 1 N N N 89.479 35.930 87.641 0.254 -4.560 0.026 H8 55B 23 55B H9 H9 H 0 1 N N N 89.426 37.670 89.227 -1.187 -1.491 0.135 H9 55B 24 55B H10 H10 H 0 1 N N N 86.573 39.854 89.186 -2.045 2.181 0.200 H10 55B 25 55B H12 H12 H 0 1 N N N 89.178 39.253 91.013 -2.793 -0.773 0.230 H12 55B 26 55B H14 H14 H 0 1 N N N 87.290 40.373 92.551 -4.714 0.749 1.343 H14 55B 27 55B H15 H15 H 0 1 N N N 86.078 39.811 91.351 -4.314 1.921 0.064 H15 55B 28 55B H16 H16 H 0 1 N N N 86.306 38.333 93.156 -6.104 0.477 -0.580 H16 55B 29 # 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 55B OAD CAM SING N N 1 55B CAA OAJ SING N N 2 55B OAJ CAN SING N N 3 55B CAM CAN DOUB Y N 4 55B CAM CAO SING Y N 5 55B CAN CAG SING Y N 6 55B CAO OAK SING N N 7 55B CAO CAH DOUB Y N 8 55B CAG CAL DOUB Y N 9 55B OAK CAB SING N N 10 55B CAL CAH SING Y N 11 55B CAL CAF SING N N 12 55B CAF CAE DOUB N E 13 55B CAE CAI SING N N 14 55B CAI OAC SING N N 15 55B CAA H1 SING N N 16 55B CAA H2 SING N N 17 55B CAA H3 SING N N 18 55B CAG H4 SING N N 19 55B OAD H5 SING N N 20 55B CAB H6 SING N N 21 55B CAB H7 SING N N 22 55B CAB H8 SING N N 23 55B CAH H9 SING N N 24 55B CAF H10 SING N N 25 55B CAE H12 SING N N 26 55B CAI H14 SING N N 27 55B CAI H15 SING N N 28 55B OAC H16 SING N N 29 # 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 55B SMILES ACDLabs 12.01 "COc1cc(cc(c1O)OC)\C=C\CO" 55B InChI InChI 1.03 "InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+" 55B InChIKey InChI 1.03 LZFOPEXOUVTGJS-ONEGZZNKSA-N 55B SMILES_CANONICAL CACTVS 3.385 "COc1cc(\C=C\CO)cc(OC)c1O" 55B SMILES CACTVS 3.385 "COc1cc(C=CCO)cc(OC)c1O" 55B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(cc(c1O)OC)/C=C/CO" 55B SMILES "OpenEye OEToolkits" 1.9.2 "COc1cc(cc(c1O)OC)C=CCO" # 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 55B "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol" 55B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,6-dimethoxy-4-[(E)-3-oxidanylprop-1-enyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 55B "Create component" 2015-07-27 RCSB 55B "Initial release" 2015-09-16 RCSB 55B "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 55B "Sinapyl alcohol" ? ? 2 55B "sinapoyl alcohol" ? ? #