Chemical Components in the PDB

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CRE : Summary

Code

CRE

One-letter code

X

Molecule name

GERMACRENE A

Synonyms

8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1Z,5E,8R)-1,5-dimethyl-8-(1-methylethenyl)cyclodeca-1,5-diene
OpenEye OEToolkits 1.5.0 (8R)-1,5-dimethyl-8-prop-1-en-2-yl-cyclodeca-1,5-diene

Formula

C15 H24

Formal charge

0

Molecular weight

204.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C1(=CCCC(=CCC(\C(=C)C)CC1)C)C
SMILES CACTVS 3.341 CC(=C)[CH]1CCC(=CCCC(=CC1)C)C
SMILES OpenEye OEToolkits 1.5.0 CC1=CCCC(=CCC(CC1)C(=C)C)C
Canonical SMILES CACTVS 3.341 CC(=C)[C@@H]1CC\C(=C/CC\C(=C\C1)C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CCCC(=CC[C@@H](CC1)C(=C)C)C

IUPAC InChI

InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/t15-/m1/s1

IUPAC InChI key

XMRKUJJDDKYUHV-OAHLLOKOSA-N
CRE

wwPDB Information

Atom count

39 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-06-08

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned