data_FW1
#

_chem_comp.id                                   FW1
_chem_comp.name                                 "Fusicoccin A aglycone"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H36 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydr
odicyclopenta[a,d][8]annulen-3-yl]propyl acetate
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-07-06
_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                       408.528
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FW1
_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       3SML
_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
FW1  CAA   CAA   C  0  1  N  N  R  23.086  -22.289   0.504  -0.897   2.407   0.235  CAA   FW1   1  
FW1  CAB   CAB   C  0  1  N  N  S  23.251  -21.183   1.596  -2.187   1.855  -0.350  CAB   FW1   2  
FW1  CAC   CAC   C  0  1  N  N  N  22.037  -20.220   1.674  -2.530   0.392  -0.214  CAC   FW1   3  
FW1  CAD   CAD   C  0  1  N  N  N  21.755  -19.198   0.782  -1.888  -0.750   0.030  CAD   FW1   4  
FW1  CAE   CAE   C  0  1  N  N  R  22.266  -18.780  -0.454  -0.571  -0.765   0.783  CAE   FW1   5  
FW1  CAF   CAF   C  0  1  N  N  N  23.577  -19.504  -0.898   0.421  -0.242  -0.222  CAF   FW1   6  
FW1  CAG   CAG   C  0  1  N  N  R  23.442  -20.819  -1.623   0.175   0.766  -1.323  CAG   FW1   7  
FW1  CAH   CAH   C  0  1  N  N  R  23.975  -21.929  -0.707   0.352   2.132  -0.655  CAH   FW1   8  
FW1  CAI   CAI   C  0  1  N  N  S  22.748  -17.289  -0.387  -0.178  -2.234   1.040  CAI   FW1   9  
FW1  CAJ   CAJ   C  0  1  N  N  N  24.180  -17.470   0.167   1.306  -2.187   0.679  CAJ   FW1  10  
FW1  CAK   CAK   C  0  1  N  N  N  24.663  -18.724  -0.551   1.508  -0.972  -0.177  CAK   FW1  11  
FW1  CAL   CAL   C  0  1  N  N  N  23.385  -21.752   3.031  -3.398   2.481   0.365  CAL   FW1  12  
FW1  CAM   CAM   C  0  1  N  N  N  21.937  -21.807   3.556  -4.581   1.596  -0.027  CAM   FW1  13  
FW1  CAN   CAN   C  0  1  N  N  S  21.317  -20.534   2.990  -4.010   0.294  -0.578  CAN   FW1  14  
FW1  CAO   CAO   C  0  1  N  N  N  21.093  -18.986  -1.476  -0.623  -0.110   2.151  CAO   FW1  15  
FW1  CAP   CAP   C  0  1  N  N  N  19.815  -20.667   2.716  -4.675  -0.904   0.102  CAP   FW1  16  
FW1  CAQ   CAQ   C  0  1  N  N  N  21.591  -22.632   0.020  -0.693   2.718   1.666  CAQ   FW1  17  
FW1  OAR   OAR   O  0  1  N  N  N  24.084  -23.069  -1.571   1.514   2.149   0.172  OAR   FW1  18  
FW1  OAS   OAS   O  0  1  N  N  N  19.191  -20.897   4.018  -6.023  -1.024  -0.356  OAS   FW1  19  
FW1  CAT   CAT   C  0  1  N  N  S  26.137  -19.065  -0.692   2.806  -0.654  -0.872  CAT   FW1  20  
FW1  CAU   CAU   C  0  1  N  N  N  26.765  -18.884   0.690   3.154  -1.783  -1.844  CAU   FW1  21  
FW1  CAV   CAV   C  0  1  N  N  N  26.807  -18.026  -1.672   3.921  -0.515   0.168  CAV   FW1  22  
FW1  OAW   OAW   O  0  1  N  N  N  24.290  -20.645  -2.790  -0.999   0.576  -2.085  OAW   FW1  23  
FW1  OAX   OAX   O  0  1  N  N  N  26.355  -18.220  -3.038   5.145  -0.093  -0.489  OAX   FW1  24  
FW1  OAY   OAY   O  0  1  N  N  N  21.932  -16.442   0.441  -0.882  -3.130   0.185  OAY   FW1  25  
FW1  CAZ   CAZ   C  0  1  N  N  N  17.747  -21.178   3.900  -6.738  -2.118   0.221  CAZ   FW1  26  
FW1  CBA   CBA   C  0  1  N  N  N  27.051  -19.178  -3.821   6.226   0.077   0.288  CBA   FW1  27  
FW1  CBB   CBB   C  0  1  N  N  N  27.955  -18.726  -4.985   7.532   0.514  -0.323  CBB   FW1  28  
FW1  OBC   OBC   O  0  1  N  N  N  26.926  -20.405  -3.642   6.152  -0.121   1.478  OBC   FW1  29  
FW1  HAA   HAA   H  0  1  N  N  N  23.404  -23.219   0.998  -1.055   3.515  -0.146  HAA   FW1  30  
FW1  HAB   HAB   H  0  1  N  N  N  24.167  -20.664   1.279  -2.255   2.145  -1.404  HAB   FW1  31  
FW1  HAD   HAD   H  0  1  N  N  N  20.944  -18.571   1.122  -2.355  -1.690  -0.212  HAD   FW1  32  
FW1  HAG   HAG   H  0  1  N  N  N  22.413  -21.090  -1.900   1.018   0.674  -2.068  HAG   FW1  33  
FW1  HAH   HAH   H  0  1  N  N  N  24.915  -21.591  -0.246   0.412   2.918  -1.408  HAH   FW1  34  
FW1  HAI   HAI   H  0  1  N  N  N  22.692  -16.769  -1.355  -0.322  -2.481   2.089  HAI   FW1  35  
FW1  HAJ   HAJ   H  0  1  N  N  N  24.817  -16.601  -0.056   1.910  -2.116   1.580  HAJ   FW1  36  
FW1  HAJA  HAJA  H  0  0  N  N  N  24.181  -17.599   1.259   1.577  -3.082   0.118  HAJA  FW1  37  
FW1  HAL   HAL   H  0  1  N  N  N  23.844  -22.752   3.022  -3.268   2.459   1.445  HAL   FW1  38  
FW1  HALA  HALA  H  0  0  N  N  N  24.012  -21.103   3.660  -3.550   3.501   0.016  HALA  FW1  39  
FW1  HAM   HAM   H  0  1  N  N  N  21.411  -22.706   3.204  -5.201   1.393   0.846  HAM   FW1  40  
FW1  HAMA  HAMA  H  0  0  N  N  N  21.904  -21.821   4.655  -5.178   2.094  -0.793  HAMA  FW1  41  
FW1  HAN   HAN   H  0  1  N  N  N  21.433  -19.733   3.735  -4.116   0.238  -1.661  HAN   FW1  42  
FW1  HAO   HAO   H  0  1  N  N  N  21.421  -18.677  -2.479  -0.952  -0.839   2.891  HAO   FW1  43  
FW1  HAOA  HAOA  H  0  0  N  N  N  20.806  -20.048  -1.496   0.370   0.255   2.418  HAOA  FW1  44  
FW1  HAOB  HAOB  H  0  0  N  N  N  20.229  -18.378  -1.170  -1.322   0.726   2.128  HAOB  FW1  45  
FW1  HAP   HAP   H  0  1  N  N  N  19.422  -19.750   2.253  -4.126  -1.812  -0.144  HAP   FW1  46  
FW1  HAPA  HAPA  H  0  0  N  N  N  19.617  -21.508   2.036  -4.670  -0.757   1.182  HAPA  FW1  47  
FW1  HAQ   HAQ   H  0  1  N  N  N  20.972  -22.886   0.893  -0.287   1.844   2.174  HAQ   FW1  48  
FW1  HAQA  HAQA  H  0  0  N  N  N  21.162  -21.758  -0.492   0.004   3.551   1.761  HAQA  FW1  49  
FW1  HAQB  HAQB  H  0  0  N  N  N  21.617  -23.487  -0.672  -1.647   2.990   2.118  HAQB  FW1  50  
FW1  HOAR  HOAR  H  0  0  N  N  N  24.630  -22.851  -2.317   2.337   1.970  -0.303  HOAR  FW1  51  
FW1  HAT   HAT   H  0  1  N  N  N  26.274  -20.087  -1.075   2.704   0.282  -1.422  HAT   FW1  52  
FW1  HAU   HAU   H  0  1  N  N  N  27.838  -19.120   0.640   2.360  -1.882  -2.585  HAU   FW1  53  
FW1  HAUA  HAUA  H  0  0  N  N  N  26.634  -17.842   1.018   4.093  -1.552  -2.347  HAUA  FW1  54  
FW1  HAUB  HAUB  H  0  0  N  N  N  26.274  -19.559   1.407   3.256  -2.718  -1.294  HAUB  FW1  55  
FW1  HAV   HAV   H  0  1  N  N  N  26.538  -17.009  -1.350   3.633   0.228   0.912  HAV   FW1  56  
FW1  HAVA  HAVA  H  0  0  N  N  N  27.899  -18.157  -1.637   4.083  -1.475   0.657  HAVA  FW1  57  
FW1  HOAW  HOAW  H  0  0  N  N  N  25.201  -20.623  -2.520  -1.128   1.235  -2.780  HOAW  FW1  58  
FW1  HOAY  HOAY  H  0  0  N  N  N  22.282  -15.559   0.434  -0.658  -4.061   0.322  HOAY  FW1  59  
FW1  HAZ   HAZ   H  0  1  N  N  N  17.322  -21.344   4.901  -6.232  -3.052  -0.023  HAZ   FW1  60  
FW1  HAZA  HAZA  H  0  0  N  N  N  17.245  -20.322   3.426  -6.776  -1.997   1.303  HAZA  FW1  61  
FW1  HAZB  HAZB  H  0  0  N  N  N  17.598  -22.078   3.285  -7.753  -2.140  -0.178  HAZB  FW1  62  
FW1  HBB   HBB   H  0  1  N  N  N  28.365  -19.610  -5.496   7.406   0.641  -1.398  HBB   FW1  63  
FW1  HBBA  HBBA  H  0  0  N  N  N  27.365  -18.131  -5.698   7.843   1.460   0.121  HBBA  FW1  64  
FW1  HBBB  HBBB  H  0  0  N  N  N  28.780  -18.114  -4.592   8.293  -0.243  -0.134  HBBB  FW1  65  
#   #
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
FW1  CAH  CAA   SING  N  N   1  
FW1  CAQ  CAA   SING  N  N   2  
FW1  CAA  CAB   SING  N  N   3  
FW1  CAA  HAA   SING  N  N   4  
FW1  CAB  CAC   SING  N  N   5  
FW1  CAB  CAL   SING  N  N   6  
FW1  CAB  HAB   SING  N  N   7  
FW1  CAD  CAC   DOUB  N  E   8  
FW1  CAC  CAN   SING  N  N   9  
FW1  CAE  CAD   SING  N  N  10  
FW1  CAD  HAD   SING  N  N  11  
FW1  CAO  CAE   SING  N  N  12  
FW1  CAF  CAE   SING  N  N  13  
FW1  CAE  CAI   SING  N  N  14  
FW1  CAG  CAF   SING  N  N  15  
FW1  CAF  CAK   DOUB  N  N  16  
FW1  OAW  CAG   SING  N  N  17  
FW1  CAG  CAH   SING  N  N  18  
FW1  CAG  HAG   SING  N  N  19  
FW1  OAR  CAH   SING  N  N  20  
FW1  CAH  HAH   SING  N  N  21  
FW1  CAI  CAJ   SING  N  N  22  
FW1  CAI  OAY   SING  N  N  23  
FW1  CAI  HAI   SING  N  N  24  
FW1  CAK  CAJ   SING  N  N  25  
FW1  CAJ  HAJ   SING  N  N  26  
FW1  CAJ  HAJA  SING  N  N  27  
FW1  CAT  CAK   SING  N  N  28  
FW1  CAL  CAM   SING  N  N  29  
FW1  CAL  HAL   SING  N  N  30  
FW1  CAL  HALA  SING  N  N  31  
FW1  CAN  CAM   SING  N  N  32  
FW1  CAM  HAM   SING  N  N  33  
FW1  CAM  HAMA  SING  N  N  34  
FW1  CAP  CAN   SING  N  N  35  
FW1  CAN  HAN   SING  N  N  36  
FW1  CAO  HAO   SING  N  N  37  
FW1  CAO  HAOA  SING  N  N  38  
FW1  CAO  HAOB  SING  N  N  39  
FW1  CAP  OAS   SING  N  N  40  
FW1  CAP  HAP   SING  N  N  41  
FW1  CAP  HAPA  SING  N  N  42  
FW1  CAQ  HAQ   SING  N  N  43  
FW1  CAQ  HAQA  SING  N  N  44  
FW1  CAQ  HAQB  SING  N  N  45  
FW1  OAR  HOAR  SING  N  N  46  
FW1  CAZ  OAS   SING  N  N  47  
FW1  CAV  CAT   SING  N  N  48  
FW1  CAT  CAU   SING  N  N  49  
FW1  CAT  HAT   SING  N  N  50  
FW1  CAU  HAU   SING  N  N  51  
FW1  CAU  HAUA  SING  N  N  52  
FW1  CAU  HAUB  SING  N  N  53  
FW1  OAX  CAV   SING  N  N  54  
FW1  CAV  HAV   SING  N  N  55  
FW1  CAV  HAVA  SING  N  N  56  
FW1  OAW  HOAW  SING  N  N  57  
FW1  CBA  OAX   SING  N  N  58  
FW1  OAY  HOAY  SING  N  N  59  
FW1  CAZ  HAZ   SING  N  N  60  
FW1  CAZ  HAZA  SING  N  N  61  
FW1  CAZ  HAZB  SING  N  N  62  
FW1  CBB  CBA   SING  N  N  63  
FW1  CBA  OBC   DOUB  N  N  64  
FW1  CBB  HBB   SING  N  N  65  
FW1  CBB  HBBA  SING  N  N  66  
FW1  CBB  HBBB  SING  N  N  67  
#   #
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
FW1  SMILES            ACDLabs               12.01  "O=C(OCC(C2=C1C(O)C(O)C(C3C(=CC1(C)C(O)C2)C(CC3)COC)C)C)C"  
FW1  InChI             InChI                 1.03   "InChI=1S/C23H36O6/c1-12(10-29-14(3)24)17-8-19(25)23(4)9-18-15(11-28-5)6-7-16(18)13(2)21(26)22(27)20(17)23/h9,12-13,15-16,19,21-22,25-27H,6-8,10-11H2,1-5H3/b18-9-/t12-,13-,15-,16+,19+,21-,22-,23+/m1/s1"  
FW1  InChIKey          InChI                 1.03   JWXDGEQLSBXQMO-FXMNBVRKSA-N  
FW1  SMILES_CANONICAL  CACTVS                3.370  "COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)[C@H](C)COC(C)=O"  
FW1  SMILES            CACTVS                3.370  "COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)C=C12)[CH](C)COC(C)=O"  
FW1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O)[C@H](C)COC(=O)C)O)C)COC"  
FW1  SMILES            "OpenEye OEToolkits"  1.7.2  "CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)O)C(C)COC(=O)C)O)C)COC"  
#
_pdbx_chem_comp_identifier.comp_id          FW1
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FW1  "Create component"  2011-07-06  RCSB  
FW1  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FW1
_pdbx_chem_comp_synonyms.name        "(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
