Chemical Components in the PDB

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E4H : Summary

Code

E4H

One-letter code

X

Molecule name

(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
OpenEye OEToolkits 1.5.0 (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

Formula

C17 H28 O4

Formal charge

0

Molecular weight

296.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OC(C(C=CC(=O)C(CC(C)C(O)C1C)C)C)CC
SMILES CACTVS 3.341 CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)C[CH](C)C(=O)C=C[CH]1C
SMILES OpenEye OEToolkits 1.5.0 CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)O)C)C)C
Canonical SMILES CACTVS 3.341 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@@H]1[C@@H](\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C

IUPAC InChI

InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1

IUPAC InChI key

NZUJVBSYQXETNF-PQWITYJESA-N
E4H

wwPDB Information

Atom count

49 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned