Chemical Components in the PDB

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PU0 : Summary

Code

PU0

One-letter code

X

Molecule name

9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 9-butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-6-amine
OpenEye OEToolkits 1.5.0 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-purin-6-amine

Formula

C18 H22 F N5 O2

Formal charge

0

Molecular weight

359.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1nc(c2nc(n(c2n1)CCCC)Cc3cc(OC)ccc3OC)N
SMILES CACTVS 3.341 CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13
SMILES OpenEye OEToolkits 1.5.0 CCCCn1c(nc2c1nc(nc2N)F)Cc3cc(ccc3OC)OC
Canonical SMILES CACTVS 3.341 CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCn1c(nc2c1nc(nc2N)F)Cc3cc(ccc3OC)OC

IUPAC InChI

InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)

IUPAC InChI key

PASRTKOWXJDFFV-UHFFFAOYSA-N
PU0

wwPDB Information

Atom count

48 (26 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