Chemical Components in the PDB

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AOO : Summary

Code

AOO

One-letter code

X

Molecule name

N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine

Synonyms

Atraton

Systematic names

ProgramVersionName
ACDLabs 12.01 N-ethyl-6-methoxy-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.7.0 N4-ethyl-6-methoxy-N2-propan-2-yl-1,3,5-triazine-2,4-diamine

Formula

C9 H17 N5 O

Formal charge

0

Molecular weight

211.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1nc(nc(n1)NC(C)C)NCC)C
SMILES CACTVS 3.370 CCNc1nc(NC(C)C)nc(OC)n1
SMILES OpenEye OEToolkits 1.7.0 CCNc1nc(nc(n1)OC)NC(C)C
Canonical SMILES CACTVS 3.370 CCNc1nc(NC(C)C)nc(OC)n1
Canonical SMILES OpenEye OEToolkits 1.7.0 CCNc1nc(nc(n1)OC)NC(C)C

IUPAC InChI

InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

IUPAC InChI key

PXWUKZGIHQRDHL-UHFFFAOYSA-N
AOO

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-05

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned