Chemical Components in the PDB

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DJ3 : Summary

Code

DJ3

One-letter code

X

Molecule name

5S-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[(2~{S},3~{S})-3-[(1~{E},3~{E},5~{Z},8~{Z})-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid

Formula

C20 H30 O3

Formal charge

0

Molecular weight

318.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC=CCC=CC=CC=C[CH]1O[CH]1CCCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCC=CCC=CC=CC=CC1C(O1)CCCC(=O)O
Canonical SMILES CACTVS 3.385 CCCCC/C=C\C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O

IUPAC InChI

InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1

IUPAC InChI key

UFPQIRYSPUYQHK-WAQVJNLQSA-N
DJ3

wwPDB Information

Atom count

53 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-23

Last modified at

2019-09-04

Status

Released

Obsoleted

Not Assigned