Chemical Components in the PDB

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2A6 : Summary

Code

2A6

One-letter code

X

Molecule name

2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine
OpenEye OEToolkits 1.5.0 6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine

Formula

C18 H21 N5 O

Formal charge

0

Molecular weight

323.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c(OCC1CCCCC1)c4c(nc2Nc3ccccc3)ncn4
SMILES CACTVS 3.341 C1CCC(CC1)COc2nc(Nc3ccccc3)nc4nc[nH]c24
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
Canonical SMILES CACTVS 3.341 C1CCC(CC1)COc2nc(Nc3ccccc3)nc4nc[nH]c24
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

IUPAC InChI

InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)

IUPAC InChI key

XWWRLKIBRPJQJX-UHFFFAOYSA-N
2A6

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned