Chemical Components in the PDB

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207 : Summary

Code

207

One-letter code

X

Molecule name

1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine
OpenEye OEToolkits 1.5.0 4-(cyclohexylmethoxy)-1H-imidazo[5,4-d]pyridin-6-amine

Formula

C13 H18 N4 O

Formal charge

0

Molecular weight

246.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c(cc1c(ncn1)c2OCC3CCCCC3)N
SMILES CACTVS 3.341 Nc1cc2[nH]cnc2c(OCC3CCCCC3)n1
SMILES OpenEye OEToolkits 1.5.0 c1c2c(c(nc1N)OCC3CCCCC3)nc[nH]2
Canonical SMILES CACTVS 3.341 Nc1cc2[nH]cnc2c(OCC3CCCCC3)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c2c(c(nc1N)OCC3CCCCC3)nc[nH]2

IUPAC InChI

InChI=1S/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)

IUPAC InChI key

VPUIDVRYMVIXGO-UHFFFAOYSA-N
207

wwPDB Information

Atom count

36 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-06-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned