Chemical Components in the PDB

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487 : Summary

Code

487

One-letter code

X

Molecule name

6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.9.2 6-[(1S)-1-(azepan-1-yl)ethyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine

Formula

C13 H24 N6

Formal charge

0

Molecular weight

264.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc(nc1C(N2CCCCCC2)C)N(C)C)N
SMILES CACTVS 3.385 C[CH](N1CCCCCC1)c2nc(N)nc(n2)N(C)C
SMILES OpenEye OEToolkits 1.9.2 CC(c1nc(nc(n1)N(C)C)N)N2CCCCCC2
Canonical SMILES CACTVS 3.385 C[C@H](N1CCCCCC1)c2nc(N)nc(n2)N(C)C
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](c1nc(nc(n1)N(C)C)N)N2CCCCCC2

IUPAC InChI

InChI=1S/C13H24N6/c1-10(19-8-6-4-5-7-9-19)11-15-12(14)17-13(16-11)18(2)3/h10H,4-9H2,1-3H3,(H2,14,15,16,17)/t10-/m0/s1

IUPAC InChI key

VXAHGJQOHMSESG-JTQLQIEISA-N
487

wwPDB Information

Atom count

43 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-11

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned