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EL3 : Summary

Code

EL3

One-letter code

X

Molecule name

(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene

Synonyms

2,2,3,7R-tetramethyl-1R,8S-tricyclo-[6.2.1.0(4,8)]undec-3-en

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene

Formula

C15 H24

Formal charge

0

Molecular weight

204.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C3(=C1CCC(C12CCC(C2)C3(C)C)C)C
SMILES CACTVS 3.341 C[CH]1CCC2=C(C)C(C)(C)[CH]3CC[C]12C3
SMILES OpenEye OEToolkits 1.5.0 CC1CCC2=C(C(C3CCC12C3)(C)C)C
Canonical SMILES CACTVS 3.341 C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1CCC2=C(C([C@H]3CC[C@@]12C3)(C)C)C

IUPAC InChI

InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1

IUPAC InChI key

CYLSPJUZBPWJGC-ITDIGPHOSA-N
EL3

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

2008-09-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned