Chemical Components in the PDB

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ADK : Summary

Code

ADK

One-letter code

X

Molecule name

3-METHYL-3H-PURIN-6-YLAMINE

Synonyms

3-METHYLADENINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-methyl-3H-purin-6-amine
OpenEye OEToolkits 1.5.0 3-methylpurin-6-amine

Formula

C6 H7 N5

Formal charge

0

Molecular weight

149.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N=1C2=C(N=CN(C2=NC=1)C)N
SMILES CACTVS 3.341 Cn1cnc(N)c2ncnc12
SMILES OpenEye OEToolkits 1.5.0 Cn1cnc(c-2ncnc12)N
Canonical SMILES CACTVS 3.341 Cn1cnc(N)c2ncnc12
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cnc(c-2ncnc12)N

IUPAC InChI

InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3

IUPAC InChI key

FSASIHFSFGAIJM-UHFFFAOYSA-N
ADK

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-05-06

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned