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        ?
##
