Chemical Components in the PDB

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JBU : Summary

Code

JBU

One-letter code

X

Molecule name

(4R,5R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4~{R},5~{R})-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid

Formula

C6 H10 O6

Formal charge

0

Molecular weight

178.14 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH](O)[CH](O)CC(=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(C(C(CO)O)O)C(=O)C(=O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)[C@H](O)CC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@H]([C@@H](CO)O)O)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1

IUPAC InChI key

WPAMZTWLKIDIOP-NQXXGFSBSA-N
JBU

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-13

Last modified at

2021-10-29

Status

Released

Obsoleted

Not Assigned