Chemical Components in the PDB

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NTK : Summary

Code

NTK

One-letter code

X

Molecule name

2,3-di(butanoyloxy)propyl butanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2,3-di(butanoyloxy)propyl butanoate

Formula

C15 H26 O6

Formal charge

0

Molecular weight

302.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
Canonical SMILES CACTVS 3.385 CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC

IUPAC InChI

InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3

IUPAC InChI key

UYXTWWCETRIEDR-UHFFFAOYSA-N
NTK

wwPDB Information

Atom count

47 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-12

Last modified at

2020-05-15

Status

Released

Obsoleted

Not Assigned