Chemical Components in the PDB

pdbe.org/chem
spacer

AUK : Summary

Code

AUK

One-letter code

X

Molecule name

1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one

Synonyms

Aurachin C

Systematic names

ProgramVersionName
ACDLabs 10.04 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one
OpenEye OEToolkits 1.5.0 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]quinolin-4-one

Formula

C25 H33 N O2

Formal charge

0

Molecular weight

379.535 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(cccc1)N(O)C(=C2C\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C
SMILES CACTVS 3.341 CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)N(O)c2ccccc2C1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2ccccc2N1O)CC=C(C)CCC=C(C)CCC=C(C)C
Canonical SMILES CACTVS 3.341 CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(C)N(O)c2ccccc2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)c2ccccc2N1O)C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

IUPAC InChI

InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26(28)24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+

IUPAC InChI key

FIHXCHBEHLCXEG-YEFHWUCQSA-N
AUK

wwPDB Information

Atom count

61 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned