Chemical Components in the PDB

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J3U : Summary

Code

J3U

One-letter code

X

Molecule name

(6S,7R,9E)-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (6~{S},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid

Formula

C16 H20 O4

Formal charge

0

Molecular weight

276.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C
SMILES OpenEye OEToolkits 2.0.7 C=CC#CC#CC=CCC(C(CCCCC(=O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H](CCCCC(O)=O)[C@H](O)C/C=C/C#CC#CC=C
Canonical SMILES OpenEye OEToolkits 2.0.7 C=CC#CC#C/C=C/C[C@H]([C@H](CCCCC(=O)O)O)O

IUPAC InChI

InChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-11-14(17)15(18)12-9-10-13-16(19)20/h2,7-8,14-15,17-18H,1,9-13H2,(H,19,20)/b8-7+/t14-,15+/m1/s1

IUPAC InChI key

JBBDMFIFQBMXHD-PEGRTIRESA-N
J3U

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-01

Last modified at

2022-04-01

Status

Released

Obsoleted

Not Assigned