Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

B0U : Summary

Code

B0U

One-letter code

X

Molecule name

3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid

Formula

C9 H19 N O5

Formal charge

0

Molecular weight

221.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCOCCOCCOCCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 C(COCCOCCOCCN)C(=O)O
Canonical SMILES CACTVS 3.385 NCCOCCOCCOCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C(COCCOCCOCCN)C(=O)O

IUPAC InChI

InChI=1S/C9H19NO5/c10-2-4-14-6-8-15-7-5-13-3-1-9(11)12/h1-8,10H2,(H,11,12)

IUPAC InChI key

XUQZKSCQPMNDEY-UHFFFAOYSA-N
B0U

wwPDB Information

Atom count

34 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-27

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned