Chemical Components in the PDB

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9AU : Summary

Code

9AU

One-letter code

X

Molecule name

4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one

Formula

C24 H30 O3

Formal charge

0

Molecular weight

366.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)c2ccccc2OC1=O
SMILES OpenEye OEToolkits 2.0.6 CC(=CCCC(=CCCC(=CCC1=C(c2ccccc2OC1=O)O)C)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(O)c2ccccc2OC1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=CCC/C(=C/CC/C(=C/CC1=C(c2ccccc2OC1=O)O)/C)/C)C

IUPAC InChI

InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+

IUPAC InChI key

NJJDBBUWWOAOLD-CFBAGHHKSA-N
9AU

wwPDB Information

Atom count

57 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-26

Last modified at

2019-02-22

Status

Released

Obsoleted

Not Assigned