Chemical Components in the PDB

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48D : Summary

Code

48D

One-letter code

X

Molecule name

(4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethyl-cyclotetradeca-4,9-dien-1-one

Formula

C17 H28 O3

Formal charge

0

Molecular weight

280.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CO[CH]1C=CCCCCC(=O)CCC(=C[CH](C)[CH]1O)C
SMILES OpenEye OEToolkits 1.7.0 CC1C=C(CCC(=O)CCCCC=CC(C1O)OC)C
Canonical SMILES CACTVS 3.352 CO[C@H]1\C=C\CCCCC(=O)CCC(=C/[C@H](C)[C@@H]1O)/C
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H]1/C=C(/CCC(=O)CCCC/C=C/[C@@H]([C@H]1O)OC)\C

IUPAC InChI

InChI=1S/C17H28O3/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3/b9-7+,13-12+/t14-,16-,17-/m0/s1

IUPAC InChI key

GNVGUUJMZICZND-MGPSKUMVSA-N
48D

wwPDB Information

Atom count

48 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned