data_ZBA
# 
_chem_comp.id                                    ZBA 
_chem_comp.name                                  12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacetate-8-isovalerate 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H32 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         None 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        464.505 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZBA 
_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        2ZBA 
_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 
ZBA O18  O18  O 0 1 N N N 59.634 10.208 -22.288 4.319  -1.250 0.378  O18  ZBA 1  
ZBA C44  C44  C 0 1 N N N 58.473 10.333 -21.975 3.741  -0.238 0.062  C44  ZBA 2  
ZBA C45  C45  C 0 1 N N N 57.303 9.745  -22.669 4.523  1.013  -0.242 C45  ZBA 3  
ZBA C46  C46  C 0 1 N N N 57.039 8.353  -22.266 5.984  0.774  0.040  C46  ZBA 4  
ZBA C48  C48  C 0 1 N N N 57.166 7.906  -20.895 6.787  0.411  -0.929 C48  ZBA 5  
ZBA C47  C47  C 0 1 N N N 56.611 7.285  -23.218 6.521  0.951  1.437  C47  ZBA 6  
ZBA O17  O17  O 0 1 N N N 58.120 11.062 -20.905 2.401  -0.229 -0.022 O17  ZBA 7  
ZBA C31  C31  C 0 1 N N S 59.096 11.802 -20.104 1.714  -1.476 0.265  C31  ZBA 8  
ZBA C30  C30  C 0 1 N N N 59.515 13.041 -20.874 0.416  -1.178 1.018  C30  ZBA 9  
ZBA C32  C32  C 0 1 N N N 58.442 12.074 -18.781 1.416  -2.187 -1.023 C32  ZBA 10 
ZBA C39  C39  C 0 1 N N N 58.261 10.879 -17.891 2.553  -2.890 -1.717 C39  ZBA 11 
ZBA C33  C33  C 0 1 N N N 58.075 13.293 -18.436 0.247  -2.237 -1.577 C33  ZBA 12 
ZBA C34  C34  C 0 1 N N R 58.321 14.510 -19.260 -0.984 -1.596 -0.996 C34  ZBA 13 
ZBA O10  O10  O 0 1 N N N 59.520 15.143 -18.712 -1.805 -2.611 -0.419 O10  ZBA 14 
ZBA C29  C29  C 0 1 N N R 58.559 14.286 -20.794 -0.577 -0.547 0.038  C29  ZBA 15 
ZBA C38  C38  C 0 1 N N N 57.187 13.999 -21.451 0.084  0.639  -0.668 C38  ZBA 16 
ZBA O12  O12  O 0 1 N N N 57.377 13.202 -22.642 0.615  1.558  0.324  O12  ZBA 17 
ZBA C40  C40  C 0 1 N N N 56.360 13.034 -23.496 1.136  2.709  -0.130 C40  ZBA 18 
ZBA C41  C41  C 0 1 N N N 56.841 12.891 -24.910 1.804  3.662  0.827  C41  ZBA 19 
ZBA O13  O13  O 0 1 N N N 55.245 12.964 -23.206 1.069  2.981  -1.305 O13  ZBA 20 
ZBA C28  C28  C 0 1 N N S 59.230 15.588 -21.466 -1.823 -0.068 0.807  C28  ZBA 21 
ZBA C37  C37  C 0 1 N N N 59.493 15.343 -22.982 -1.527 1.081  1.773  C37  ZBA 22 
ZBA C35  C35  C 0 1 N N S 60.519 15.956 -20.713 -2.407 -1.311 1.502  C35  ZBA 23 
ZBA C25  C25  C 0 1 N N R 60.021 16.316 -19.373 -2.960 -2.116 0.284  C25  ZBA 24 
ZBA C36  C36  C 0 1 N N N 61.881 15.596 -21.007 -1.760 -1.951 2.713  C36  ZBA 25 
ZBA O11  O11  O 0 1 N N N 61.402 16.907 -21.326 -3.023 -1.277 2.769  O11  ZBA 26 
ZBA C27  C27  C 0 1 N N S 58.389 16.881 -21.081 -2.885 0.293  -0.265 C27  ZBA 27 
ZBA C26  C26  C 0 1 N N R 58.997 17.352 -19.768 -3.602 -1.027 -0.612 C26  ZBA 28 
ZBA O16  O16  O 0 1 N N N 58.053 17.547 -18.746 -3.405 -1.346 -1.991 O16  ZBA 29 
ZBA O14  O14  O 0 1 N N N 58.417 17.984 -22.020 -3.833 1.252  0.273  O14  ZBA 30 
ZBA C42  C42  C 0 1 N N N 57.682 17.977 -23.199 -4.393 2.109  -0.595 C42  ZBA 31 
ZBA O15  O15  O 0 1 N N N 56.670 17.402 -23.326 -4.100 2.060  -1.766 O15  ZBA 32 
ZBA C43  C43  C 0 1 N N N 58.276 18.755 -24.317 -5.387 3.132  -0.109 C43  ZBA 33 
ZBA H45  H45  H 0 1 N N N 56.417 10.350 -22.427 4.394  1.276  -1.292 H45  ZBA 34 
ZBA H45A H45A H 0 0 N N N 57.522 9.743  -23.747 4.161  1.829  0.383  H45A ZBA 35 
ZBA H48  H48  H 0 1 N N N 56.920 6.855  -20.867 7.834  0.239  -0.727 H48  ZBA 36 
ZBA H48A H48A H 0 0 N N N 57.455 8.515  -20.051 6.403  0.283  -1.930 H48A ZBA 37 
ZBA H47  H47  H 0 1 N N N 56.506 7.712  -24.226 6.006  0.269  2.113  H47  ZBA 38 
ZBA H47A H47A H 0 0 N N N 57.366 6.486  -23.236 7.589  0.736  1.446  H47A ZBA 39 
ZBA H47B H47B H 0 0 N N N 55.645 6.870  -22.893 6.355  1.979  1.762  H47B ZBA 40 
ZBA H31  H31  H 0 1 N N N 60.026 11.248 -19.909 2.354  -2.106 0.883  H31  ZBA 41 
ZBA H30  H30  H 0 1 N N N 60.489 13.356 -20.473 0.001  -2.104 1.416  H30  ZBA 42 
ZBA H30A H30A H 0 0 N N N 59.513 12.740 -21.932 0.616  -0.484 1.835  H30A ZBA 43 
ZBA H39  H39  H 0 1 N N N 58.217 9.967  -18.505 2.615  -3.918 -1.361 H39  ZBA 44 
ZBA H39A H39A H 0 0 N N N 59.108 10.810 -17.193 2.379  -2.888 -2.793 H39A ZBA 45 
ZBA H39B H39B H 0 0 N N N 57.325 10.984 -17.323 3.487  -2.373 -1.499 H39B ZBA 46 
ZBA H33  H33  H 0 1 N N N 57.562 13.417 -17.494 0.150  -2.770 -2.511 H33  ZBA 47 
ZBA H34  H34  H 0 1 N N N 57.401 15.111 -19.203 -1.537 -1.101 -1.794 H34  ZBA 48 
ZBA H38  H38  H 0 1 N N N 56.549 13.451 -20.742 0.896  0.279  -1.300 H38  ZBA 49 
ZBA H38A H38A H 0 0 N N N 56.705 14.950 -21.721 -0.655 1.154  -1.282 H38A ZBA 50 
ZBA H41  H41  H 0 1 N N N 55.977 12.856 -25.590 2.879  3.480  0.831  H41  ZBA 51 
ZBA H41A H41A H 0 0 N N N 57.477 13.750 -25.169 1.611  4.688  0.513  H41A ZBA 52 
ZBA H41B H41B H 0 0 N N N 57.422 11.962 -25.007 1.407  3.508  1.831  H41B ZBA 53 
ZBA H37  H37  H 0 1 N N N 58.533 15.285 -23.517 -1.264 1.974  1.206  H37  ZBA 54 
ZBA H37A H37A H 0 0 N N N 60.090 16.172 -23.389 -2.410 1.282  2.380  H37A ZBA 55 
ZBA H37B H37B H 0 0 N N N 60.041 14.398 -23.111 -0.695 0.804  2.422  H37B ZBA 56 
ZBA H25  H25  H 0 1 N N N 60.737 16.705 -18.635 -3.651 -2.907 0.575  H25  ZBA 57 
ZBA H36  H36  H 0 1 N N N 62.698 15.268 -20.347 -1.761 -3.039 2.774  H36  ZBA 58 
ZBA H36A H36A H 0 0 N N N 62.385 14.784 -21.551 -0.896 -1.452 3.152  H36A ZBA 59 
ZBA H27  H27  H 0 1 N N N 57.328 16.593 -21.050 -2.400 0.701  -1.152 H27  ZBA 60 
ZBA H26  H26  H 0 1 N N N 59.451 18.343 -19.914 -4.667 -0.944 -0.394 H26  ZBA 61 
ZBA HO16 HO16 H 0 0 N N N 58.498 17.591 -17.908 -3.810 -2.181 -2.263 HO16 ZBA 62 
ZBA H43  H43  H 0 1 N N N 58.423 19.798 -24.001 -5.523 3.024  0.967  H43  ZBA 63 
ZBA H43A H43A H 0 0 N N N 59.246 18.316 -24.594 -5.015 4.133  -0.329 H43A ZBA 64 
ZBA H43B H43B H 0 0 N N N 57.599 18.726 -25.184 -6.341 2.980  -0.613 H43B ZBA 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 
ZBA O18 C44  DOUB N N 1  
ZBA C44 C45  SING N N 2  
ZBA C44 O17  SING N N 3  
ZBA C45 C46  SING N N 4  
ZBA C46 C48  DOUB N N 5  
ZBA C46 C47  SING N N 6  
ZBA O17 C31  SING N N 7  
ZBA C31 C30  SING N N 8  
ZBA C31 C32  SING N N 9  
ZBA C30 C29  SING N N 10 
ZBA C32 C39  SING N N 11 
ZBA C32 C33  DOUB N N 12 
ZBA C33 C34  SING N N 13 
ZBA C34 O10  SING N N 14 
ZBA C34 C29  SING N N 15 
ZBA O10 C25  SING N N 16 
ZBA C29 C38  SING N N 17 
ZBA C29 C28  SING N N 18 
ZBA C38 O12  SING N N 19 
ZBA O12 C40  SING N N 20 
ZBA C40 C41  SING N N 21 
ZBA C40 O13  DOUB N N 22 
ZBA C28 C37  SING N N 23 
ZBA C28 C35  SING N N 24 
ZBA C28 C27  SING N N 25 
ZBA C35 C25  SING N N 26 
ZBA C35 C36  SING N N 27 
ZBA C35 O11  SING N N 28 
ZBA C25 C26  SING N N 29 
ZBA C36 O11  SING N N 30 
ZBA C27 C26  SING N N 31 
ZBA C27 O14  SING N N 32 
ZBA C26 O16  SING N N 33 
ZBA O14 C42  SING N N 34 
ZBA C42 O15  DOUB N N 35 
ZBA C42 C43  SING N N 36 
ZBA C45 H45  SING N N 37 
ZBA C45 H45A SING N N 38 
ZBA C48 H48  SING N N 39 
ZBA C48 H48A SING N N 40 
ZBA C47 H47  SING N N 41 
ZBA C47 H47A SING N N 42 
ZBA C47 H47B SING N N 43 
ZBA C31 H31  SING N N 44 
ZBA C30 H30  SING N N 45 
ZBA C30 H30A SING N N 46 
ZBA C39 H39  SING N N 47 
ZBA C39 H39A SING N N 48 
ZBA C39 H39B SING N N 49 
ZBA C33 H33  SING N N 50 
ZBA C34 H34  SING N N 51 
ZBA C38 H38  SING N N 52 
ZBA C38 H38A SING N N 53 
ZBA C41 H41  SING N N 54 
ZBA C41 H41A SING N N 55 
ZBA C41 H41B SING N N 56 
ZBA C37 H37  SING N N 57 
ZBA C37 H37A SING N N 58 
ZBA C37 H37B SING N N 59 
ZBA C25 H25  SING N N 60 
ZBA C36 H36  SING N N 61 
ZBA C36 H36A SING N N 62 
ZBA C27 H27  SING N N 63 
ZBA C26 H26  SING N N 64 
ZBA O16 HO16 SING N N 65 
ZBA C43 H43  SING N N 66 
ZBA C43 H43A SING N N 67 
ZBA C43 H43B SING N N 68 
# 
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 
ZBA SMILES           ACDLabs              10.04 O=C(OC4C(=CC3OC2C1(OC1)C(C(OC(=O)C)C2O)(C3(COC(=O)C)C4)C)C)CC(=C)\C                                                                                                                                
ZBA InChI            InChI                1.02b InChI=1/C24H32O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,16-17,19-21,28H,1,7,9-11H2,2-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 
ZBA InChIKey         InChI                1.02b JESYGVLQSIZOBZ-QYWOHJEZBD                                                                                                                                                                          
ZBA SMILES_CANONICAL CACTVS               3.341 CC(=C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]34CO4)C=C1C                                                                                                  
ZBA SMILES           CACTVS               3.341 CC(=C)CC(=O)O[CH]1C[C]2(COC(C)=O)[CH](O[CH]3[CH](O)[CH](OC(C)=O)[C]2(C)[C]34CO4)C=C1C                                                                                                              
ZBA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(=C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C                                                                                                
ZBA SMILES           "OpenEye OEToolkits" 1.5.0 CC1=CC2C(CC1OC(=O)CC(=C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           ZBA 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "(3alpha,4alpha,8beta,11beta)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbut-3-enoate" 
# 
