Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

HJJ : Summary

Code

HJJ

One-letter code

X

Molecule name

4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
OpenEye OEToolkits 2.0.6 4-[(2~{E})-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

Formula

C21 H22 O4

Formal charge

0

Molecular weight

338.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c3c(cc2OC(C=Cc12)=O)occ3)OC\C=C(/C)CC/C=C(\C)C
SMILES CACTVS 3.385 CC(C)=CCCC(C)=CCOc1c2ccoc2cc3OC(=O)C=Cc13
SMILES OpenEye OEToolkits 2.0.6 CC(=CCCC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCCC(/C)=C/COc1c2ccoc2cc3OC(=O)C=Cc13
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=CCC/C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/C)C

IUPAC InChI

InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

IUPAC InChI key

DBMJZOMNXBSRED-OQLLNIDSSA-N
HJJ

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-05

Last modified at

2018-09-28

Status

Released

Obsoleted

Not Assigned