Chemical Components in the PDB

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MST : Summary

Code

MST

One-letter code

X

Molecule name

2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-tert-butyl-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.5.0 N-tert-butyl-N'-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

Formula

C10 H19 N5 S

Formal charge

0

Molecular weight

241.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S(c1nc(nc(n1)NC(C)(C)C)NCC)C
SMILES CACTVS 3.341 CCNc1nc(NC(C)(C)C)nc(SC)n1
SMILES OpenEye OEToolkits 1.5.0 CCNc1nc(nc(n1)SC)NC(C)(C)C
Canonical SMILES CACTVS 3.341 CCNc1nc(NC(C)(C)C)nc(SC)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCNc1nc(nc(n1)SC)NC(C)(C)C

IUPAC InChI

InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

IUPAC InChI key

IROINLKCQGIITA-UHFFFAOYSA-N
MST

wwPDB Information

Atom count

35 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned