Chemical Components in the PDB

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CC9 : Summary

Code

CC9

One-letter code

X

Molecule name

curcumin

Synonyms

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
OpenEye OEToolkits 1.7.6 (1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-1,6-diene-3,5-dione

Formula

C21 H20 O6

Formal charge

0

Molecular weight

368.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(\C=C\c1ccc(O)c(OC)c1)CC(=O)\C=C\c2cc(OC)c(O)cc2
SMILES CACTVS 3.370 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1O)C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O
Canonical SMILES CACTVS 3.370 COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O

IUPAC InChI

InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+

IUPAC InChI key

VFLDPWHFBUODDF-FCXRPNKRSA-N
CC9

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-19

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned