data_1W3 # _chem_comp.id 1W3 _chem_comp.name "7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2H-chromen-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl-2H-chromen-2-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 322.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1W3 _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 4KY2 _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 1W3 CAC CAC C 0 1 N N N -1.406 0.732 -3.710 1.550 2.515 -0.009 CAC 1W3 1 1W3 CAR CAR C 0 1 N N N -0.452 0.027 -2.994 1.959 1.064 -0.011 CAR 1W3 2 1W3 CAX CAX C 0 1 Y N N -0.550 -0.018 -1.626 3.328 0.691 -0.023 CAX 1W3 3 1W3 CAJ CAJ C 0 1 Y N N -1.575 0.678 -1.014 4.329 1.656 0.158 CAJ 1W3 4 1W3 CAI CAI C 0 1 Y N N -1.695 0.646 0.368 5.640 1.279 0.178 CAI 1W3 5 1W3 CAQ CAQ C 0 1 Y N N -0.784 -0.086 1.125 5.994 -0.058 0.007 CAQ 1W3 6 1W3 OAE OAE O 0 1 N N N -0.888 -0.127 2.489 7.302 -0.419 0.045 OAE 1W3 7 1W3 CAM CAM C 0 1 Y N N 0.243 -0.781 0.496 5.020 -1.022 -0.200 CAM 1W3 8 1W3 CAW CAW C 0 1 Y N N 0.359 -0.744 -0.890 3.684 -0.656 -0.232 CAW 1W3 9 1W3 OAN OAN O 0 1 N N N 1.358 -1.418 -1.525 2.729 -1.583 -0.486 OAN 1W3 10 1W3 CAV CAV C 0 1 N N N 1.502 -1.399 -2.883 1.503 -1.337 0.027 CAV 1W3 11 1W3 OAD OAD O 0 1 N N N 2.397 -2.032 -3.440 0.828 -2.234 0.498 OAD 1W3 12 1W3 CAU CAU C 0 1 N N N 0.553 -0.701 -3.596 1.009 0.052 0.005 CAU 1W3 13 1W3 CAH CAH C 0 1 N N N 0.664 -0.720 -4.976 -0.430 0.354 -0.006 CAH 1W3 14 1W3 CAG CAG C 0 1 N N N -0.317 0.075 -5.878 -1.327 -0.649 0.010 CAG 1W3 15 1W3 CAS CAS C 0 1 Y N N -0.195 0.077 -7.281 -2.768 -0.347 -0.001 CAS 1W3 16 1W3 CAK CAK C 0 1 Y N N -0.448 1.253 -8.021 -3.703 -1.387 0.015 CAK 1W3 17 1W3 CAO CAO C 0 1 Y N N -0.330 1.300 -9.424 -5.050 -1.100 0.005 CAO 1W3 18 1W3 CAA CAA C 0 1 N N N -0.564 2.537 -10.144 -6.058 -2.220 0.023 CAA 1W3 19 1W3 CAT CAT C 0 1 Y N N 0.048 0.104 -10.063 -5.481 0.220 -0.021 CAT 1W3 20 1W3 OAF OAF O 0 1 N N N 0.173 0.109 -11.383 -6.811 0.498 -0.031 OAF 1W3 21 1W3 CAP CAP C 0 1 Y N N 0.269 -1.097 -9.349 -4.557 1.257 -0.037 CAP 1W3 22 1W3 CAB CAB C 0 1 N N N 0.626 -2.295 -10.017 -5.031 2.687 -0.064 CAB 1W3 23 1W3 CAL CAL C 0 1 Y N N 0.142 -1.076 -7.970 -3.207 0.980 -0.021 CAL 1W3 24 1W3 H1 H1 H 0 1 N N N -2.096 1.229 -3.012 1.442 2.863 -1.036 H1 1W3 25 1W3 H2 H2 H 0 1 N N N -0.910 1.489 -4.336 0.600 2.623 0.513 H2 1W3 26 1W3 H3 H3 H 0 1 N N N -1.970 0.038 -4.351 2.313 3.107 0.497 H3 1W3 27 1W3 H4 H4 H 0 1 N N N -2.278 1.243 -1.608 4.063 2.695 0.280 H4 1W3 28 1W3 H5 H5 H 0 1 N N N -2.493 1.187 0.855 6.410 2.023 0.327 H5 1W3 29 1W3 H6 H6 H 0 1 N N N -0.192 -0.667 2.844 7.621 -0.651 0.928 H6 1W3 30 1W3 H7 H7 H 0 1 N N N 0.950 -1.349 1.083 5.302 -2.055 -0.337 H7 1W3 31 1W3 H8 H8 H 0 1 N N N 1.451 -1.301 -5.435 -0.767 1.380 -0.026 H8 1W3 32 1W3 H9 H9 H 0 1 N N N -1.114 0.641 -5.418 -0.990 -1.675 0.030 H9 1W3 33 1W3 H10 H10 H 0 1 N N N -0.742 2.148 -7.493 -3.369 -2.414 0.035 H10 1W3 34 1W3 H11 H11 H 0 1 N N N -1.625 2.601 -10.429 -6.305 -2.470 1.055 H11 1W3 35 1W3 H12 H12 H 0 1 N N N -0.305 3.390 -9.500 -6.961 -1.905 -0.500 H12 1W3 36 1W3 H13 H13 H 0 1 N N N 0.061 2.558 -11.049 -5.638 -3.095 -0.473 H13 1W3 37 1W3 H14 H14 H 0 1 N N N 0.431 -0.756 -11.680 -7.199 0.595 0.849 H14 1W3 38 1W3 H15 H15 H 0 1 N N N 1.721 -2.359 -10.096 -5.149 3.050 0.957 H15 1W3 39 1W3 H16 H16 H 0 1 N N N 0.249 -3.158 -9.449 -4.299 3.303 -0.587 H16 1W3 40 1W3 H17 H17 H 0 1 N N N 0.185 -2.298 -11.025 -5.989 2.743 -0.582 H17 1W3 41 1W3 H18 H18 H 0 1 N N N 0.311 -1.987 -7.415 -2.489 1.787 -0.034 H18 1W3 42 # # 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 1W3 OAF CAT SING N N 1 1W3 CAA CAO SING N N 2 1W3 CAT CAO DOUB Y N 3 1W3 CAT CAP SING Y N 4 1W3 CAB CAP SING N N 5 1W3 CAO CAK SING Y N 6 1W3 CAP CAL DOUB Y N 7 1W3 CAK CAS DOUB Y N 8 1W3 CAL CAS SING Y N 9 1W3 CAS CAG SING N N 10 1W3 CAG CAH DOUB N E 11 1W3 CAH CAU SING N N 12 1W3 CAC CAR SING N N 13 1W3 CAU CAR DOUB N N 14 1W3 CAU CAV SING N N 15 1W3 OAD CAV DOUB N N 16 1W3 CAR CAX SING N N 17 1W3 CAV OAN SING N N 18 1W3 CAX CAJ DOUB Y N 19 1W3 CAX CAW SING Y N 20 1W3 OAN CAW SING N N 21 1W3 CAJ CAI SING Y N 22 1W3 CAW CAM DOUB Y N 23 1W3 CAI CAQ DOUB Y N 24 1W3 CAM CAQ SING Y N 25 1W3 CAQ OAE SING N N 26 1W3 CAC H1 SING N N 27 1W3 CAC H2 SING N N 28 1W3 CAC H3 SING N N 29 1W3 CAJ H4 SING N N 30 1W3 CAI H5 SING N N 31 1W3 OAE H6 SING N N 32 1W3 CAM H7 SING N N 33 1W3 CAH H8 SING N N 34 1W3 CAG H9 SING N N 35 1W3 CAK H10 SING N N 36 1W3 CAA H11 SING N N 37 1W3 CAA H12 SING N N 38 1W3 CAA H13 SING N N 39 1W3 OAF H14 SING N N 40 1W3 CAB H15 SING N N 41 1W3 CAB H16 SING N N 42 1W3 CAB H17 SING N N 43 1W3 CAL H18 SING N N 44 # # 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 1W3 SMILES ACDLabs 12.01 "O=C2Oc1cc(O)ccc1C(=C2\C=C\c3cc(c(O)c(c3)C)C)C" 1W3 InChI InChI 1.03 "InChI=1S/C20H18O4/c1-11-8-14(9-12(2)19(11)22)4-6-17-13(3)16-7-5-15(21)10-18(16)24-20(17)23/h4-10,21-22H,1-3H3/b6-4+" 1W3 InChIKey InChI 1.03 YBZSRAYJXVITOB-GQCTYLIASA-N 1W3 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(\C=C\C2=C(C)c3ccc(O)cc3OC2=O)cc(C)c1O" 1W3 SMILES CACTVS 3.385 "Cc1cc(C=CC2=C(C)c3ccc(O)cc3OC2=O)cc(C)c1O" 1W3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1O)C)/C=C/C2=C(c3ccc(cc3OC2=O)O)C" 1W3 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1O)C)C=CC2=C(c3ccc(cc3OC2=O)O)C" # # 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 1W3 "SYSTEMATIC NAME" ACDLabs 12.01 "7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2H-chromen-2-one" 1W3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]-4-methyl-7-oxidanyl-chromen-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1W3 "Create component" 2013-06-26 RCSB 1W3 "Initial release" 2013-08-28 RCSB 1W3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1W3 _pdbx_chem_comp_synonyms.name "(E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl-2H-chromen-2-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##