Chemical Components in the PDB

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GRQ : Summary

Code

GRQ

One-letter code

X

Molecule name

Geranaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{E})-3,7-dimethylocta-2,6-dienal

Formula

C10 H16 O

Formal charge

0

Molecular weight

152.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)=CCCC(C)=CC=O
SMILES OpenEye OEToolkits 2.0.6 CC(=CCCC(=CC=O)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCC/C(C)=C/C=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=CCC/C(=C/C=O)/C)C

IUPAC InChI

InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

IUPAC InChI key

WTEVQBCEXWBHNA-JXMROGBWSA-N
GRQ

wwPDB Information

Atom count

27 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-09

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned