Chemical Components in the PDB

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PUZ : Summary

Code

PUZ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 8-(2,5-dimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine
OpenEye OEToolkits 1.5.0 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-amine

Formula

C19 H20 F N5 O2

Formal charge

0

Molecular weight

369.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1nc(c2nc(n(c2n1)CCCC#C)Cc3cc(OC)ccc3OC)N
SMILES CACTVS 3.341 COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC
Canonical SMILES CACTVS 3.341 COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC

IUPAC InChI

InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)

IUPAC InChI key

RMOYVWKKOKERSW-UHFFFAOYSA-N
PUZ

wwPDB Information

Atom count

47 (27 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