data_1WO # _chem_comp.id 1WO _chem_comp.name "(5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms taxodione _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 314.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1WO _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 4P0V _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 1WO OAA O1 O 0 1 N N N -5.739 32.287 -14.349 -3.493 1.654 0.325 OAA 1WO 1 1WO CAB C1 C 0 1 N N N -6.580 33.225 -14.461 -2.652 0.795 0.131 CAB 1WO 2 1WO CAC C2 C 0 1 N N N -7.292 33.810 -13.374 -1.236 1.188 -0.043 CAC 1WO 3 1WO OAD O2 O 0 1 N N N -7.056 33.291 -12.142 -0.964 2.517 -0.043 OAD 1WO 4 1WO CAE C3 C 0 1 N N N -8.189 34.920 -13.479 -0.287 0.245 -0.188 CAE 1WO 5 1WO CAF C4 C 0 1 N N S -8.978 35.409 -12.375 1.176 0.575 -0.416 CAF 1WO 6 1WO CAG C5 C 0 1 N N N -10.010 34.316 -12.245 1.420 0.386 -1.920 CAG 1WO 7 1WO CAH C6 C 0 1 N N N -8.480 35.506 -11.073 1.489 2.014 -0.044 CAH 1WO 8 1WO CAI C7 C 0 1 N N N -9.741 35.438 -10.077 2.994 2.283 -0.117 CAI 1WO 9 1WO CAJ C8 C 0 1 N N N -11.074 35.970 -10.620 3.724 1.364 0.857 CAJ 1WO 10 1WO CAK C9 C 0 1 N N N -10.686 37.184 -11.610 3.490 -0.105 0.483 CAK 1WO 11 1WO CAL C10 C 0 1 N N N -11.892 37.707 -12.341 4.259 -0.426 -0.798 CAL 1WO 12 1WO CAM C11 C 0 1 N N N -10.050 38.361 -10.816 4.096 -0.959 1.620 CAM 1WO 13 1WO CAN C12 C 0 1 N N S -9.637 36.721 -12.742 2.013 -0.407 0.392 CAN 1WO 14 1WO CAO C13 C 0 1 N N N -10.096 36.826 -14.141 1.710 -1.811 -0.072 CAO 1WO 15 1WO OAP O3 O 0 1 N N N -11.110 37.505 -14.476 2.558 -2.630 -0.352 OAP 1WO 16 1WO CAQ C14 C 0 1 N N N -9.237 36.320 -15.122 0.282 -2.174 -0.165 CAQ 1WO 17 1WO CAR C15 C 0 1 N N N -8.358 35.427 -14.750 -0.674 -1.174 -0.150 CAR 1WO 18 1WO CAS C16 C 0 1 N N N -7.783 34.841 -15.768 -2.092 -1.556 -0.084 CAS 1WO 19 1WO CAT C17 C 0 1 N N N -6.871 33.805 -15.706 -3.040 -0.613 0.053 CAT 1WO 20 1WO CAU C18 C 0 1 N N N -6.297 33.355 -16.897 -4.494 -1.004 0.124 CAU 1WO 21 1WO CAW C19 C 0 1 N N N -5.825 34.449 -17.745 -5.083 -0.536 1.456 CAW 1WO 22 1WO CAV C20 C 0 1 N N N -7.372 32.749 -17.774 -5.256 -0.349 -1.029 CAV 1WO 23 1WO H1 H1 H 0 1 N N N -6.415 32.593 -12.209 -1.743 3.078 0.073 H1 1WO 24 1WO H2 H2 H 0 1 N N N -10.699 34.557 -11.422 0.687 0.963 -2.483 H2 1WO 25 1WO H3 H3 H 0 1 N N N -10.576 34.233 -13.184 2.424 0.729 -2.171 H3 1WO 26 1WO H4 H4 H 0 1 N N N -9.507 33.361 -12.034 1.324 -0.670 -2.174 H4 1WO 27 1WO H5 H5 H 0 1 N N N -7.793 34.672 -10.869 1.004 2.689 -0.760 H5 1WO 28 1WO H6 H6 H 0 1 N N N -7.948 36.460 -10.943 1.132 2.230 0.963 H6 1WO 29 1WO H7 H7 H 0 1 N N N -9.890 34.384 -9.799 3.360 2.143 -1.128 H7 1WO 30 1WO H8 H8 H 0 1 N N N -9.489 36.022 -9.179 3.178 3.323 0.176 H8 1WO 31 1WO H9 H9 H 0 1 N N N -11.706 36.333 -9.797 4.794 1.574 0.825 H9 1WO 32 1WO H10 H10 H 0 1 N N N -11.607 35.181 -11.171 3.356 1.538 1.869 H10 1WO 33 1WO H11 H11 H 0 1 N N N -12.647 38.040 -11.613 4.066 -1.459 -1.088 H11 1WO 34 1WO H12 H12 H 0 1 N N N -11.596 38.555 -12.976 3.932 0.242 -1.595 H12 1WO 35 1WO H13 H13 H 0 1 N N N -12.315 36.909 -12.969 5.326 -0.290 -0.625 H13 1WO 36 1WO H14 H14 H 0 1 N N N -10.748 38.697 -10.035 3.601 -0.716 2.560 H14 1WO 37 1WO H15 H15 H 0 1 N N N -9.112 38.024 -10.350 3.952 -2.016 1.396 H15 1WO 38 1WO H16 H16 H 0 1 N N N -9.839 39.195 -11.502 5.162 -0.748 1.705 H16 1WO 39 1WO H17 H17 H 0 1 N N N -8.829 37.463 -12.659 1.620 -0.351 1.441 H17 1WO 40 1WO H18 H18 H 0 1 N N N -9.298 36.654 -16.147 -0.010 -3.213 -0.243 H18 1WO 41 1WO H19 H19 H 0 1 N N N -8.046 35.201 -16.751 -2.372 -2.598 -0.145 H19 1WO 42 1WO H20 H20 H 0 1 N N N -5.496 32.623 -16.717 -4.582 -2.088 0.049 H20 1WO 43 1WO H21 H21 H 0 1 N N N -5.022 34.994 -17.228 -6.134 -0.819 1.508 H21 1WO 44 1WO H22 H22 H 0 1 N N N -5.440 34.040 -18.691 -4.540 -1.003 2.278 H22 1WO 45 1WO H23 H23 H 0 1 N N N -6.658 35.136 -17.955 -4.994 0.548 1.532 H23 1WO 46 1WO H24 H24 H 0 1 N N N -7.829 31.893 -17.256 -4.836 -0.682 -1.978 H24 1WO 47 1WO H25 H25 H 0 1 N N N -8.143 33.505 -17.984 -6.307 -0.632 -0.977 H25 1WO 48 1WO H26 H26 H 0 1 N N N -6.925 32.409 -18.720 -5.167 0.735 -0.954 H26 1WO 49 # # 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 1WO CAV CAU SING N N 1 1WO CAW CAU SING N N 2 1WO CAU CAT SING N N 3 1WO CAS CAT DOUB N N 4 1WO CAS CAR SING N N 5 1WO CAT CAB SING N N 6 1WO CAQ CAR DOUB N N 7 1WO CAQ CAO SING N N 8 1WO CAR CAE SING N N 9 1WO OAP CAO DOUB N N 10 1WO CAB OAA DOUB N N 11 1WO CAB CAC SING N N 12 1WO CAO CAN SING N N 13 1WO CAE CAC DOUB N N 14 1WO CAE CAF SING N N 15 1WO CAC OAD SING N N 16 1WO CAN CAF SING N N 17 1WO CAN CAK SING N N 18 1WO CAF CAG SING N N 19 1WO CAF CAH SING N N 20 1WO CAL CAK SING N N 21 1WO CAK CAM SING N N 22 1WO CAK CAJ SING N N 23 1WO CAH CAI SING N N 24 1WO CAJ CAI SING N N 25 1WO OAD H1 SING N N 26 1WO CAG H2 SING N N 27 1WO CAG H3 SING N N 28 1WO CAG H4 SING N N 29 1WO CAH H5 SING N N 30 1WO CAH H6 SING N N 31 1WO CAI H7 SING N N 32 1WO CAI H8 SING N N 33 1WO CAJ H9 SING N N 34 1WO CAJ H10 SING N N 35 1WO CAL H11 SING N N 36 1WO CAL H12 SING N N 37 1WO CAL H13 SING N N 38 1WO CAM H14 SING N N 39 1WO CAM H15 SING N N 40 1WO CAM H16 SING N N 41 1WO CAN H17 SING N N 42 1WO CAQ H18 SING N N 43 1WO CAS H19 SING N N 44 1WO CAU H20 SING N N 45 1WO CAW H21 SING N N 46 1WO CAW H22 SING N N 47 1WO CAW H23 SING N N 48 1WO CAV H24 SING N N 49 1WO CAV H25 SING N N 50 1WO CAV H26 SING N N 51 # # 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 1WO SMILES ACDLabs 12.01 "O=C2C(=CC1=CC(=O)C3C(C1=C2O)(CCCC3(C)C)C)C(C)C" 1WO InChI InChI 1.03 "InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1" 1WO InChIKey InChI 1.03 FNNZMRSRVYUVQT-AZUAARDMSA-N 1WO SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O" 1WO SMILES CACTVS 3.385 "CC(C)C1=CC2=CC(=O)[CH]3C(C)(C)CCC[C]3(C)C2=C(O)C1=O" 1WO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C" 1WO SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C1=CC2=CC(=O)C3C(CCCC3(C2=C(C1=O)O)C)(C)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 1WO "SYSTEMATIC NAME" ACDLabs 12.01 "(5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione" 1WO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4bS,8aS)-4b,8,8-trimethyl-4-oxidanyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1WO "Create component" 2014-02-24 RCSB 1WO "Other modification" 2014-04-03 RCSB 1WO "Initial release" 2014-07-02 RCSB 1WO "Modify descriptor" 2014-09-05 RCSB 1WO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1WO _pdbx_chem_comp_synonyms.name taxodione _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##