Chemical Components in the PDB

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PU8 : Summary

Code

PU8

One-letter code

X

Molecule name

9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 9-butyl-8-(2-chloro-3,4,5-trimethoxybenzyl)-9H-purin-6-amine
OpenEye OEToolkits 1.5.0 9-butyl-8-[(2-chloro-3,4,5-trimethoxy-phenyl)methyl]purin-6-amine

Formula

C19 H24 Cl N5 O3

Formal charge

0

Molecular weight

405.879 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(ncnc2n3CCCC)N
SMILES CACTVS 3.341 CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc3c(N)ncnc13
SMILES OpenEye OEToolkits 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3Cl)OC)OC)OC
Canonical SMILES CACTVS 3.341 CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc3c(N)ncnc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3Cl)OC)OC)OC

IUPAC InChI

InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)

IUPAC InChI key

IVPCTHKPOPQMSX-UHFFFAOYSA-N
PU8

wwPDB Information

Atom count

52 (28 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