Chemical Components in the PDB

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16D : Summary

Code

16D

One-letter code

X

Molecule name

HEXANE-1,6-DIAMINE

Synonyms

1,6-DIAMINOHEXANE

Systematic names

ProgramVersionName
ACDLabs 10.04 hexane-1,6-diamine
OpenEye OEToolkits 1.5.0 hexane-1,6-diamine

Formula

C6 H16 N2

Formal charge

0

Molecular weight

116.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 NCCCCCCN
SMILES CACTVS 3.341 NCCCCCCN
SMILES OpenEye OEToolkits 1.5.0 C(CCCN)CCN
Canonical SMILES CACTVS 3.341 NCCCCCCN
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCN)CCN

IUPAC InChI

InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2

IUPAC InChI key

NAQMVNRVTILPCV-UHFFFAOYSA-N
16D

wwPDB Information

Atom count

24 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned