Chemical Components in the PDB

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ID3 : Summary

Code

ID3

One-letter code

X

Molecule name

(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
OpenEye OEToolkits 1.7.0 (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

Formula

C13 H20 O

Formal charge

0

Molecular weight

192.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(\C=C\C1=C(C)CCCC1(C)C)C
SMILES CACTVS 3.370 CC(=O)C=CC1=C(C)CCCC1(C)C
SMILES OpenEye OEToolkits 1.7.0 CC1=C(C(CCC1)(C)C)C=CC(=O)C
Canonical SMILES CACTVS 3.370 CC(=O)/C=C/C1=C(C)CCCC1(C)C
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=C(C(CCC1)(C)C)/C=C/C(=O)C

IUPAC InChI

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

IUPAC InChI key

PSQYTAPXSHCGMF-BQYQJAHWSA-N
ID3

wwPDB Information

Atom count

34 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-12

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned