Chemical Components in the PDB

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PU4 : Summary

Code

PU4

One-letter code

X

Molecule name

9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
OpenEye OEToolkits 1.5.0 9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine

Formula

C17 H21 N5 O

Formal charge

0

Molecular weight

311.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c2nc(n(c2nc1)CCCC)Cc3ccc(OC)cc3)N
SMILES CACTVS 3.341 CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13
SMILES OpenEye OEToolkits 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3ccc(cc3)OC
Canonical SMILES CACTVS 3.341 CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3ccc(cc3)OC

IUPAC InChI

InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)

IUPAC InChI key

NVYATAJRTRFKSW-UHFFFAOYSA-N
PU4

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned