Chemical Components in the PDB

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KEM : Summary

Code

KEM

One-letter code

X

Molecule name

(3E,5R)-8-[(1S,3AR,4R,7AS)-1-HYDROXY-7A-METHYL-5-OXOOCTAHYDRO-1H-INDEN-4-YL]-5-METHYL-2,6-DIOXOOCT-3-ENOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3E,5R)-8-[(1S,3aR,4R,7aS)-1-hydroxy-7a-methyl-5-oxooctahydro-1H-inden-4-yl]-5-methyl-2,6-dioxooct-3-enoate
OpenEye OEToolkits 1.6.1 (E,5R)-8-[(1S,3aR,4R,7aS)-1-hydroxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]-5-methyl-2,6-dioxo-oct-3-enoate

Formula

C19 H25 O6

Formal charge

-1

Molecular weight

349.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)C(=O)\C=C\C(C(=O)CCC1C(=O)CCC2(C1CCC2O)C)C
SMILES CACTVS 3.352 C[CH](C=CC(=O)C([O-])=O)C(=O)CC[CH]1[CH]2CC[CH](O)[C]2(C)CCC1=O
SMILES OpenEye OEToolkits 1.6.1 CC(C=CC(=O)C(=O)[O-])C(=O)CCC1C2CCC(C2(CCC1=O)C)O
Canonical SMILES CACTVS 3.352 C[C@H](\C=C\C(=O)C([O-])=O)C(=O)CC[C@@H]1[C@H]2CC[C@H](O)[C@@]2(C)CCC1=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@H](\C=C\C(=O)C(=O)[O-])C(=O)CC[C@@H]1[C@H]2CC[C@@H]([C@]2(CCC1=O)C)O

IUPAC InChI

InChI=1S/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,11-13,17,23H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b6-3+/t11-,12-,13-,17+,19+/m1/s1

IUPAC InChI key

PAPYZGVUTPWUFW-WDRCEGBMSA-M
KEM

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned