data_REV # _chem_comp.id REV _chem_comp.name "2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-25 _chem_comp.pdbx_modified_date 2014-10-10 _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 288.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code REV _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 4PE4 _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 REV C01 C1 C 0 1 Y N N 28.128 -0.287 27.971 -2.467 0.617 -0.186 C01 REV 1 REV C02 C2 C 0 1 Y N N 29.376 0.341 27.619 -1.487 1.321 -0.875 C02 REV 2 REV C03 C3 C 0 1 Y N N 30.567 0.059 28.312 -0.213 0.791 -1.003 C03 REV 3 REV C04 C4 C 0 1 Y N N 30.471 -0.896 29.361 0.086 -0.440 -0.447 C04 REV 4 REV C05 C5 C 0 1 Y N N 29.225 -1.516 29.703 -0.888 -1.147 0.241 C05 REV 5 REV C06 C6 C 0 1 Y N N 28.071 -1.206 29.001 -2.167 -0.619 0.373 C06 REV 6 REV C07 C7 C 0 1 Y N N 32.265 0.729 31.428 3.080 -0.650 1.293 C07 REV 7 REV C08 C8 C 0 1 Y N N 32.605 -0.266 30.538 2.452 -0.154 0.167 C08 REV 8 REV C09 C9 C 0 1 Y N N 33.853 -0.284 29.931 2.722 1.131 -0.265 C09 REV 9 REV C10 C10 C 0 1 Y N N 34.746 0.701 30.224 3.620 1.920 0.429 C10 REV 10 REV C11 C11 C 0 1 Y N N 34.413 1.699 31.121 4.248 1.423 1.556 C11 REV 11 REV C12 C12 C 0 1 Y N N 33.161 1.710 31.723 3.978 0.139 1.989 C12 REV 12 REV O13 O1 O 0 1 N N N 26.847 -1.817 29.347 -3.124 -1.312 1.047 O13 REV 13 REV C14 C13 C 0 1 N N N 26.274 -2.751 28.515 -3.928 -2.217 0.287 C14 REV 14 REV O15 O2 O 0 1 N N N 26.942 0.028 27.257 -3.717 1.139 -0.055 O15 REV 15 REV C16 C14 C 0 1 N N N 25.959 0.806 27.848 -3.959 1.962 1.087 C16 REV 16 REV O17 O3 O 0 1 N N N 29.348 1.250 26.566 -1.778 2.532 -1.424 O17 REV 17 REV O18 O4 O 0 1 N N N 29.182 -2.441 30.735 -0.591 -2.357 0.787 O18 REV 18 REV C19 C15 C 0 1 N N S 31.598 -1.362 30.204 1.472 -1.013 -0.590 C19 REV 19 REV C20 C16 C 0 1 N N N 32.288 -2.577 29.648 1.860 -1.047 -2.069 C20 REV 20 REV C21 C17 C 0 1 N N N 31.449 -3.744 29.292 3.214 -1.742 -2.226 C21 REV 21 REV H1 H1 H 0 1 N N N 31.501 0.540 28.062 0.548 1.339 -1.539 H1 REV 22 REV H2 H2 H 0 1 N N N 31.289 0.731 31.891 2.866 -1.652 1.634 H2 REV 23 REV H3 H3 H 0 1 N N N 34.112 -1.069 29.236 2.231 1.519 -1.146 H3 REV 24 REV H4 H4 H 0 1 N N N 35.718 0.703 29.754 3.832 2.923 0.091 H4 REV 25 REV H5 H5 H 0 1 N N N 35.129 2.473 31.355 4.951 2.039 2.098 H5 REV 26 REV H6 H6 H 0 1 N N N 32.900 2.492 32.421 4.465 -0.248 2.871 H6 REV 27 REV H7 H7 H 0 1 N N N 25.332 -3.107 28.957 -4.458 -1.666 -0.490 H7 REV 28 REV H8 H8 H 0 1 N N N 26.070 -2.293 27.536 -3.289 -2.971 -0.174 H8 REV 29 REV H9 H9 H 0 1 N N N 26.962 -3.599 28.387 -4.649 -2.703 0.944 H9 REV 30 REV H10 H10 H 0 1 N N N 25.124 0.940 27.144 -3.786 1.384 1.995 H10 REV 31 REV H11 H11 H 0 1 N N N 25.595 0.307 28.758 -3.284 2.818 1.068 H11 REV 32 REV H12 H12 H 0 1 N N N 26.378 1.789 28.111 -4.991 2.313 1.071 H12 REV 33 REV H13 H13 H 0 1 N N N 30.220 1.598 26.424 -1.621 3.280 -0.832 H13 REV 34 REV H14 H14 H 0 1 N N N 30.050 -2.539 31.110 -0.264 -2.309 1.696 H14 REV 35 REV H15 H15 H 0 1 N N N 31.160 -1.672 31.164 1.490 -2.026 -0.186 H15 REV 36 REV H16 H16 H 0 1 N N N 33.017 -2.914 30.400 1.104 -1.594 -2.631 H16 REV 37 REV H17 H17 H 0 1 N N N 32.819 -2.265 28.737 1.929 -0.028 -2.450 H17 REV 38 REV H18 H18 H 0 1 N N N 32.088 -4.550 28.902 3.491 -1.766 -3.280 H18 REV 39 REV H19 H19 H 0 1 N N N 30.916 -4.099 30.187 3.971 -1.195 -1.664 H19 REV 40 REV H20 H20 H 0 1 N N N 30.719 -3.450 28.523 3.145 -2.761 -1.845 H20 REV 41 # 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 REV O17 C02 SING N N 1 REV O15 C16 SING N N 2 REV O15 C01 SING N N 3 REV C02 C01 DOUB Y N 4 REV C02 C03 SING Y N 5 REV C01 C06 SING Y N 6 REV C03 C04 DOUB Y N 7 REV C14 O13 SING N N 8 REV C06 O13 SING N N 9 REV C06 C05 DOUB Y N 10 REV C21 C20 SING N N 11 REV C04 C05 SING Y N 12 REV C04 C19 SING N N 13 REV C20 C19 SING N N 14 REV C05 O18 SING N N 15 REV C09 C10 DOUB Y N 16 REV C09 C08 SING Y N 17 REV C19 C08 SING N N 18 REV C10 C11 SING Y N 19 REV C08 C07 DOUB Y N 20 REV C11 C12 DOUB Y N 21 REV C07 C12 SING Y N 22 REV C03 H1 SING N N 23 REV C07 H2 SING N N 24 REV C09 H3 SING N N 25 REV C10 H4 SING N N 26 REV C11 H5 SING N N 27 REV C12 H6 SING N N 28 REV C14 H7 SING N N 29 REV C14 H8 SING N N 30 REV C14 H9 SING N N 31 REV C16 H10 SING N N 32 REV C16 H11 SING N N 33 REV C16 H12 SING N N 34 REV O17 H13 SING N N 35 REV O18 H14 SING N N 36 REV C19 H15 SING N N 37 REV C20 H16 SING N N 38 REV C20 H17 SING N N 39 REV C21 H18 SING N N 40 REV C21 H19 SING N N 41 REV C21 H20 SING N N 42 # 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 REV SMILES ACDLabs 12.01 "O(c1c(O)c(cc(O)c1OC)C(c2ccccc2)CC)C" REV InChI InChI 1.03 "InChI=1S/C17H20O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h5-10,12,18-19H,4H2,1-3H3/t12-/m0/s1" REV InChIKey InChI 1.03 PIKYYJHZIWYFFE-LBPRGKRZSA-N REV SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](c1ccccc1)c2cc(O)c(OC)c(OC)c2O" REV SMILES CACTVS 3.385 "CC[CH](c1ccccc1)c2cc(O)c(OC)c(OC)c2O" REV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@@H](c1ccccc1)c2cc(c(c(c2O)OC)OC)O" REV SMILES "OpenEye OEToolkits" 1.9.2 "CCC(c1ccccc1)c2cc(c(c(c2O)OC)OC)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 REV "SYSTEMATIC NAME" ACDLabs 12.01 "2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol" REV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site REV "Create component" 2014-04-25 RCSB REV "Modify descriptor" 2014-09-05 RCSB REV "Initial release" 2014-10-15 RCSB #