Chemical Components in the PDB

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96K : Summary

Code

96K

One-letter code

X

Molecule name

6-dipropylamino-1-hexanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-(dipropylamino)hexan-1-ol

Formula

C12 H27 N O

Formal charge

0

Molecular weight

201.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN(CCC)CCCCCCO
SMILES OpenEye OEToolkits 2.0.6 CCCN(CCC)CCCCCCO
Canonical SMILES CACTVS 3.385 CCCN(CCC)CCCCCCO
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCN(CCC)CCCCCCO

IUPAC InChI

InChI=1S/C12H27NO/c1-3-9-13(10-4-2)11-7-5-6-8-12-14/h14H,3-12H2,1-2H3

IUPAC InChI key

NGLYVCQIAOHIJE-UHFFFAOYSA-N
96K

wwPDB Information

Atom count

41 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-25

Last modified at

2018-06-08

Status

Released

Obsoleted

Not Assigned