data_3RL # _chem_comp.id 3RL _chem_comp.name Pterostilbene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-15 _chem_comp.pdbx_modified_date 2015-07-31 _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 256.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RL _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 4WNS _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 3RL CAA C1 C 0 1 N N N 23.220 40.480 62.835 5.487 -1.978 0.008 CAA 3RL 1 3RL OAM O1 O 0 1 N N N 23.047 40.687 61.427 4.089 -2.270 0.000 OAM 3RL 2 3RL CAR C2 C 0 1 Y N N 22.275 41.761 61.070 3.237 -1.212 -0.002 CAR 3RL 3 3RL CAJ C3 C 0 1 Y N N 22.083 42.016 59.716 1.869 -1.425 -0.003 CAJ 3RL 4 3RL CAL C4 C 0 1 Y N N 21.686 42.605 62.008 3.739 0.082 0.003 CAL 3RL 5 3RL CAS C5 C 0 1 Y N N 20.912 43.688 61.587 2.875 1.167 0.001 CAS 3RL 6 3RL OAN O2 O 0 1 N N N 20.313 44.542 62.469 3.373 2.432 0.006 OAN 3RL 7 3RL CAB C6 C 0 1 N N N 20.527 44.252 63.859 4.795 2.568 0.012 CAB 3RL 8 3RL CAK C7 C 0 1 Y N N 20.751 43.939 60.229 1.505 0.964 -0.005 CAK 3RL 9 3RL CAQ C8 C 0 1 Y N N 21.365 43.129 59.287 0.994 -0.336 -0.005 CAQ 3RL 10 3RL CAE C9 C 0 1 N N N 21.150 43.390 57.931 -0.463 -0.558 -0.006 CAE 3RL 11 3RL CAD C10 C 0 1 N N N 21.569 42.373 56.871 -1.302 0.491 -0.008 CAD 3RL 12 3RL CAP C11 C 0 1 Y N N 21.391 42.572 55.506 -2.758 0.269 -0.009 CAP 3RL 13 3RL CAH C12 C 0 1 Y N N 21.107 43.818 54.958 -3.633 1.360 -0.010 CAH 3RL 14 3RL CAF C13 C 0 1 Y N N 21.009 43.956 53.572 -4.995 1.147 -0.012 CAF 3RL 15 3RL CAO C14 C 0 1 Y N N 21.234 42.861 52.736 -5.498 -0.147 -0.012 CAO 3RL 16 3RL OAC O3 O 0 1 N N N 21.139 42.987 51.378 -6.841 -0.352 -0.008 OAC 3RL 17 3RL CAG C15 C 0 1 Y N N 21.559 41.629 53.291 -4.633 -1.234 -0.010 CAG 3RL 18 3RL CAI C16 C 0 1 Y N N 21.678 41.503 54.668 -3.270 -1.031 -0.014 CAI 3RL 19 3RL HAC H1 H 0 1 N N N 23.853 39.596 63.001 5.742 -1.399 -0.880 HAC 3RL 20 3RL HAB H2 H 0 1 N N N 23.701 41.364 63.279 5.733 -1.402 0.900 HAB 3RL 21 3RL HAA H3 H 0 1 N N N 22.238 40.321 63.306 6.053 -2.909 0.009 HAA 3RL 22 3RL HAM H4 H 0 1 N N N 22.498 41.339 58.985 1.478 -2.432 -0.003 HAM 3RL 23 3RL HAO H5 H 0 1 N N N 21.828 42.422 63.063 4.807 0.244 0.009 HAO 3RL 24 3RL HAD H6 H 0 1 N N N 20.003 44.998 64.475 5.059 3.626 0.015 HAD 3RL 25 3RL HAE H7 H 0 1 N N N 20.138 43.249 64.088 5.202 2.090 0.903 HAE 3RL 26 3RL HAF H8 H 0 1 N N N 21.604 44.287 64.079 5.210 2.093 -0.877 HAF 3RL 27 3RL HAN H9 H 0 1 N N N 20.143 44.771 59.906 0.833 1.810 -0.006 HAN 3RL 28 3RL HAH H10 H 0 1 N N N 20.684 44.317 57.630 -0.856 -1.563 -0.005 HAH 3RL 29 3RL HAG H11 H 0 1 N N N 22.027 41.452 57.199 -0.909 1.497 -0.008 HAG 3RL 30 3RL HAK H12 H 0 1 N N N 20.963 44.674 55.601 -3.243 2.366 -0.010 HAK 3RL 31 3RL HAI H13 H 0 1 N N N 20.758 44.915 53.144 -5.672 1.989 -0.013 HAI 3RL 32 3RL HAP H14 H 0 1 N N N 20.911 43.883 51.158 -7.228 -0.408 0.877 HAP 3RL 33 3RL HAJ H15 H 0 1 N N N 21.718 40.772 52.653 -5.029 -2.239 -0.010 HAJ 3RL 34 3RL HAL H16 H 0 1 N N N 21.997 40.563 55.092 -2.597 -1.877 -0.013 HAL 3RL 35 # 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 3RL OAC CAO SING N N 1 3RL CAO CAG DOUB Y N 2 3RL CAO CAF SING Y N 3 3RL CAG CAI SING Y N 4 3RL CAF CAH DOUB Y N 5 3RL CAI CAP DOUB Y N 6 3RL CAH CAP SING Y N 7 3RL CAP CAD SING N N 8 3RL CAD CAE DOUB N E 9 3RL CAE CAQ SING N N 10 3RL CAQ CAJ DOUB Y N 11 3RL CAQ CAK SING Y N 12 3RL CAJ CAR SING Y N 13 3RL CAK CAS DOUB Y N 14 3RL CAR OAM SING N N 15 3RL CAR CAL DOUB Y N 16 3RL OAM CAA SING N N 17 3RL CAS CAL SING Y N 18 3RL CAS OAN SING N N 19 3RL OAN CAB SING N N 20 3RL CAA HAC SING N N 21 3RL CAA HAB SING N N 22 3RL CAA HAA SING N N 23 3RL CAJ HAM SING N N 24 3RL CAL HAO SING N N 25 3RL CAB HAD SING N N 26 3RL CAB HAE SING N N 27 3RL CAB HAF SING N N 28 3RL CAK HAN SING N N 29 3RL CAE HAH SING N N 30 3RL CAD HAG SING N N 31 3RL CAH HAK SING N N 32 3RL CAF HAI SING N N 33 3RL OAC HAP SING N N 34 3RL CAG HAJ SING N N 35 3RL CAI HAL SING N N 36 # 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 3RL SMILES ACDLabs 12.01 "O(c1cc(cc(OC)c1)\C=C\c2ccc(O)cc2)C" 3RL InChI InChI 1.03 "InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+" 3RL InChIKey InChI 1.03 VLEUZFDZJKSGMX-ONEGZZNKSA-N 3RL SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1" 3RL SMILES CACTVS 3.385 "COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1" 3RL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(cc(c1)OC)/C=C/c2ccc(cc2)O" 3RL SMILES "OpenEye OEToolkits" 1.9.2 "COc1cc(cc(c1)OC)C=Cc2ccc(cc2)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 3RL "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol" 3RL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]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 3RL "Create component" 2014-10-15 EBI 3RL "Initial release" 2015-08-05 RCSB #