Chemical Components in the PDB

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END : Summary

Code

END

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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

Formula

C17 H24 O7

Formal charge

0

Molecular weight

340.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O2C(C(O)C=CC3OC1C(O)C4OCC=CCC4OC1CC23)CO
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
SMILES OpenEye OEToolkits 1.5.0 C1C=CCOC2C1OC3CC4C(C=CC(C(O4)CO)O)OC3C2O
Canonical SMILES 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
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

VJZKPEAYONAPBB-MRBBLFKKSA-N
END

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned