2IQS_243_B_1
  RCSB PDB12061705573D
Coordinates from PDB:2IQS:B:1 Model:1 without hydrogens
  0  0  0  0  0  0            999 V2000
M  END
>  <InstanceId>
2IQS_243_B_1

>  <ChemCompId>
243

>  <PdbId>
2IQS

>  <ChainId>
B

>  <ResidueNumber>
1

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
21

>  <ObservedFormula>


>  <Name>
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

>  <SystematicName>
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C18 H32 O3

>  <MolecularWeight>
296.445

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1

>  <InChIKey>
HNICUWMFWZBIFP-IRQZEAMPSA-N

>  <SMILES>
CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O

$$$$
