Chemical Components in the PDB

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LSR : Summary

Code

LSR

One-letter code

X

Molecule name

1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene

Systematic names

ProgramVersionName
ACDLabs 10.04 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene
OpenEye OEToolkits 1.5.0 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexene

Formula

C15 H24

Formal charge

0

Molecular weight

204.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(/C1=C(CCCC1(C)C)C)=C\C(=C\C)C
SMILES CACTVS 3.341 CC=C(C)C=CC1=C(C)CCCC1(C)C
SMILES OpenEye OEToolkits 1.5.0 CC=C(C)C=CC1=C(CCCC1(C)C)C
Canonical SMILES CACTVS 3.341 C\C=C(C)\C=C\C1=C(C)CCCC1(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C\C=C(/C)\C=C\C1=C(CCCC1(C)C)C

IUPAC InChI

InChI=1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+

IUPAC InChI key

KUEVAPFABUUVHS-AYCKBHPDSA-N
LSR

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

2008-04-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned