data_END
# 
_chem_comp.id                                    END 
_chem_comp.name                                  1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,4,10,13,14-HEXADEOXY-D-GLYCERO-D-ALLO-D-GULO-HEPTADECA-2,13-DIENITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-03 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        340.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     END 
_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        2Z93 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
END OAB  OAB  O 0 1 N N N 50.474 -8.597  72.180 6.046  0.954  -0.391 OAB  END 1  
END CAP  CAP  C 0 1 N N S 51.416 -8.205  71.127 4.775  0.769  0.237  CAP  END 2  
END CAF  CAF  C 0 1 N N N 51.990 -9.468  70.324 3.870  1.897  -0.137 CAF  END 3  
END CAG  CAG  C 0 1 N N N 52.677 -9.607  69.058 2.619  2.000  -0.122 CAG  END 4  
END CAQ  CAQ  C 0 1 N N R 52.983 -8.623  68.083 1.539  1.093  0.338  CAQ  END 5  
END OAM  OAM  O 0 1 N N N 53.050 -9.321  66.757 0.275  1.535  -0.167 OAM  END 6  
END CAX  CAX  C 0 1 N N S 53.422 -8.316  65.690 -0.842 0.799  0.329  CAX  END 7  
END CAR  CAR  C 0 1 N N R 53.906 -8.970  64.383 -2.141 1.352  -0.260 CAR  END 8  
END OAC  OAC  O 0 1 N N N 55.152 -9.650  64.729 -2.323 2.703  0.171  OAC  END 9  
END CAW  CAW  C 0 1 N N R 53.992 -8.071  63.151 -3.319 0.497  0.225  CAW  END 10 
END OAL  OAL  O 0 1 N N N 53.971 -8.965  61.965 -4.519 1.012  -0.343 OAL  END 11 
END CAH  CAH  C 0 1 N N N 54.107 -8.438  60.559 -5.733 0.470  0.171  CAH  END 12 
END CAD  CAD  C 0 1 N N N 53.251 -7.443  59.970 -6.081 -0.782 -0.608 CAD  END 13 
END CAE  CAE  C 0 1 N N N 52.889 -6.255  60.607 -5.362 -1.854 -0.454 CAE  END 14 
END CAJ  CAJ  C 0 1 N N N 53.082 -5.777  61.944 -4.184 -1.839 0.491  CAJ  END 15 
END CAU  CAU  C 0 1 N N S 52.849 -6.935  63.005 -3.080 -0.965 -0.117 CAU  END 16 
END OAO  OAO  O 0 1 N N N 52.716 -6.249  64.268 -1.819 -1.402 0.400  OAO  END 17 
END CAV  CAV  C 0 1 N N R 52.433 -7.109  65.455 -0.701 -0.668 -0.096 CAV  END 18 
END CAK  CAK  C 0 1 N N N 52.255 -6.311  66.808 0.601  -1.223 0.487  CAK  END 19 
END CAT  CAT  C 0 1 N N S 51.948 -7.341  67.960 1.769  -0.366 -0.015 CAT  END 20 
END OAN  OAN  O 0 1 N N N 51.794 -6.515  69.068 2.987  -0.853 0.466  OAN  END 21 
END CAS  CAS  C 0 1 N N R 50.879 -6.998  70.299 4.183  -0.555 -0.208 CAS  END 22 
END CAI  CAI  C 0 1 N N N 50.425 -5.900  71.265 5.197  -1.669 0.063  CAI  END 23 
END OAA  OAA  O 0 1 N N N 51.484 -5.092  71.681 4.699  -2.903 -0.458 OAA  END 24 
END HAA  HAA  H 0 1 N N N 52.052 -4.908  70.942 5.291  -3.655 -0.322 HAA  END 25 
END HAI1 1HAI H 0 0 N N N 49.683 -5.269  70.754 6.142  -1.425 -0.421 HAI1 END 26 
END HAI2 2HAI H 0 0 N N N 50.000 -6.386  72.155 5.353  -1.765 1.137  HAI2 END 27 
END HAS  HAS  H 0 1 N N N 50.001 -7.344  69.735 3.985  -0.512 -1.279 HAS  END 28 
END HAT  HAT  H 0 1 N N N 51.044 -7.941  67.782 1.797  -0.446 -1.102 HAT  END 29 
END HAK1 1HAK H 0 0 N N N 53.178 -5.758  67.039 0.561  -1.184 1.575  HAK1 END 30 
END HAK2 2HAK H 0 0 N N N 51.427 -5.593  66.715 0.738  -2.254 0.160  HAK2 END 31 
END HAV  HAV  H 0 1 N N N 51.465 -7.544  65.166 -0.675 -0.732 -1.184 HAV  END 32 
END HAU  HAU  H 0 1 N N N 51.976 -7.511  62.664 -3.079 -1.086 -1.200 HAU  END 33 
END HAJ1 1HAJ H 0 0 N N N 54.112 -5.403  62.044 -4.491 -1.425 1.452  HAJ1 END 34 
END HAJ2 2HAJ H 0 0 N N N 52.355 -4.974  62.137 -3.812 -2.854 0.629  HAJ2 END 35 
END HAE  HAE  H 0 1 N N N 52.361 -5.562  59.969 -5.607 -2.753 -1.000 HAE  END 36 
END HAD  HAD  H 0 1 N N N 52.866 -7.626  58.978 -6.920 -0.784 -1.288 HAD  END 37 
END HAH1 1HAH H 0 0 N N N 55.114 -7.996  60.523 -5.604 0.220  1.224  HAH1 END 38 
END HAH2 2HAH H 0 0 N N N 53.832 -9.327  59.972 -6.534 1.201  0.064  HAH2 END 39 
END HAW  HAW  H 0 1 N N N 54.920 -7.488  63.249 -3.384 0.579  1.310  HAW  END 40 
END HAR  HAR  H 0 1 N N N 53.141 -9.674  64.024 -2.091 1.320  -1.348 HAR  END 41 
END HAC  HAC  H 0 1 N N N 55.662 -9.798  63.941 -3.129 3.118  -0.166 HAC  END 42 
END HAX  HAX  H 0 1 N N N 54.288 -7.812  66.144 -0.874 0.870  1.416  HAX  END 43 
END HAQ  HAQ  H 0 1 N N N 53.931 -8.168  68.405 1.498  1.153  1.425  HAQ  END 44 
END HAG  HAG  H 0 1 N N N 53.005 -10.608 68.820 2.257  2.935  -0.523 HAG  END 45 
END HAF  HAF  H 0 1 N N N 51.832 -10.408 70.832 4.383  2.783  -0.482 HAF  END 46 
END HAP  HAP  H 0 1 N N N 52.330 -7.796  71.583 4.907  0.756  1.319  HAP  END 47 
END HAB  HAB  H 0 1 N N N 50.938 -8.682  73.005 6.492  1.775  -0.141 HAB  END 48 
# 
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 
END OAB CAP  SING N N 1  
END OAB HAB  SING N N 2  
END CAP CAF  SING N N 3  
END CAP CAS  SING N N 4  
END CAP HAP  SING N N 5  
END CAF CAG  DOUB N N 6  
END CAF HAF  SING N N 7  
END CAG CAQ  SING N N 8  
END CAG HAG  SING N N 9  
END CAQ OAM  SING N N 10 
END CAQ CAT  SING N N 11 
END CAQ HAQ  SING N N 12 
END OAM CAX  SING N N 13 
END CAX CAR  SING N N 14 
END CAX CAV  SING N N 15 
END CAX HAX  SING N N 16 
END CAR CAW  SING N N 17 
END CAR HAR  SING N N 18 
END CAR OAC  SING N N 19 
END OAC HAC  SING N N 20 
END CAW OAL  SING N N 21 
END CAW CAU  SING N N 22 
END CAW HAW  SING N N 23 
END OAL CAH  SING N N 24 
END CAH CAD  SING N N 25 
END CAH HAH1 SING N N 26 
END CAH HAH2 SING N N 27 
END CAD CAE  DOUB N N 28 
END CAD HAD  SING N N 29 
END CAE CAJ  SING N N 30 
END CAE HAE  SING N N 31 
END CAJ CAU  SING N N 32 
END CAJ HAJ1 SING N N 33 
END CAJ HAJ2 SING N N 34 
END CAU OAO  SING N N 35 
END CAU HAU  SING N N 36 
END OAO CAV  SING N N 37 
END CAV CAK  SING N N 38 
END CAV HAV  SING N N 39 
END CAK CAT  SING N N 40 
END CAK HAK1 SING N N 41 
END CAK HAK2 SING N N 42 
END CAT OAN  SING N N 43 
END CAT HAT  SING N N 44 
END OAN CAS  SING N N 45 
END CAS CAI  SING N N 46 
END CAS HAS  SING N N 47 
END CAI OAA  SING N N 48 
END CAI HAI1 SING N N 49 
END CAI HAI2 SING N N 50 
END OAA HAA  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 
END SMILES           ACDLabs              10.04 "O2C(C(O)C=CC3OC1C(O)C4OCC=CCC4OC1CC23)CO"                                                                                                                       
END SMILES_CANONICAL CACTVS               3.341 "OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](O)[C@@H]3O[C@@H]2C=C[C@@H]1O"                                                                                  
END SMILES           CACTVS               3.341 "OC[CH]1O[CH]2C[CH]3O[CH]4CC=CCO[CH]4[CH](O)[CH]3O[CH]2C=C[CH]1O"                                                                                                
END SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@@H]([C@H](O4)CO)O)O[C@H]3[C@@H]2O"                                                                               
END SMILES           "OpenEye OEToolkits" 1.5.0 "C1C=CCOC2C1OC3CC4C(C=CC(C(O4)CO)O)OC3C2O"                                                                                                                       
END InChI            InChI                1.03  "InChI=1S/C17H24O7/c18-8-14-9(19)4-5-10-12(23-14)7-13-17(24-10)15(20)16-11(22-13)3-1-2-6-21-16/h1-2,4-5,9-20H,3,6-8H2/t9-,10+,11-,12-,13+,14+,15+,16-,17+/m0/s1" 
END InChIKey         InChI                1.03  VJZKPEAYONAPBB-MRBBLFKKSA-N                                                                                                                                      
# 
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 
END "SYSTEMATIC NAME" ACDLabs 10.04 1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
END "Create component"  2007-10-03 PDBJ 
END "Modify descriptor" 2011-06-04 RCSB 
#