Chemical Components in the PDB

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A8S : Summary

Code

A8S

One-letter code

X

Molecule name

(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

Synonyms

(+)-abscisic acid, (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
OpenEye OEToolkits 1.6.1 (4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid

Formula

C15 H20 O4

Formal charge

0

Molecular weight

264.317 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C
SMILES CACTVS 3.352 CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)C)=CC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
Canonical SMILES CACTVS 3.352 CC(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C

IUPAC InChI

InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1

IUPAC InChI key

JLIDBLDQVAYHNE-YKALOCIXSA-N
A8S

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned