Chemical Components in the PDB

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5SK : Summary

Code

5SK

One-letter code

X

Molecule name

~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

Formula

C14 H17 N5

Formal charge

0

Molecular weight

255.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](C)Nc1nc2ccccc2n3c(C)nnc13
SMILES OpenEye OEToolkits 2.0.4 CCC(C)Nc1c2nnc(n2c3ccccc3n1)C
Canonical SMILES CACTVS 3.385 CC[C@@H](C)Nc1nc2ccccc2n3c(C)nnc13
Canonical SMILES OpenEye OEToolkits 2.0.4 CC[C@@H](C)Nc1c2nnc(n2c3ccccc3n1)C

IUPAC InChI

InChI=1S/C14H17N5/c1-4-9(2)15-13-14-18-17-10(3)19(14)12-8-6-5-7-11(12)16-13/h5-9H,4H2,1-3H3,(H,15,16)/t9-/m1/s1

IUPAC InChI key

NPOOPJOEQAWGNZ-SECBINFHSA-N
5SK

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-21

Last modified at

2016-10-28

Status

Released

Obsoleted

Not Assigned