Chemical Components in the PDB

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L2E : Summary

Code

L2E

One-letter code

X

Molecule name

(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
OpenEye OEToolkits 1.7.6 (2S)-2-[3,4-bis(oxidanyl)phenyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

Formula

C25 H28 O6

Formal charge

0

Molecular weight

424.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3c(O)c(c(O)cc3OC(c1ccc(O)c(O)c1)C2)C\C=C(/C)CC\C=C(/C)C
SMILES CACTVS 3.385 CC(C)=CCCC(C)=CCc1c(O)cc2O[CH](CC(=O)c2c1O)c3ccc(O)c(O)c3
SMILES OpenEye OEToolkits 1.7.6 CC(=CCCC(=CCc1c(cc2c(c1O)C(=O)CC(O2)c3ccc(c(c3)O)O)O)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCC\C(C)=C\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c3ccc(O)c(O)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=CCC/C(=C/Cc1c(cc2c(c1O)C(=O)C[C@H](O2)c3ccc(c(c3)O)O)O)/C)C

IUPAC InChI

InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1

IUPAC InChI key

XCYSQFHYFNWYFP-CEMXSPGASA-N
L2E

wwPDB Information

Atom count

59 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-13

Last modified at

2014-05-09

Status

Released

Obsoleted

Not Assigned