Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2KU : Summary

Code

2KU

One-letter code

X

Molecule name

N-(3-METHOXYPROPYL)-9H-PURIN-6-AMINE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-methoxypropyl)-9H-purin-6-amine
OpenEye OEToolkits 1.7.0 N-(3-methoxypropyl)-9H-purin-6-amine

Formula

C9 H13 N5 O

Formal charge

0

Molecular weight

207.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(ncn1)c(nc2)NCCCOC
SMILES CACTVS 3.370 COCCCNc1ncnc2[nH]cnc12
SMILES OpenEye OEToolkits 1.7.0 COCCCNc1c2c([nH]cn2)ncn1
Canonical SMILES CACTVS 3.370 COCCCNc1ncnc2[nH]cnc12
Canonical SMILES OpenEye OEToolkits 1.7.0 COCCCNc1c2c([nH]cn2)ncn1

IUPAC InChI

InChI=1S/C9H13N5O/c1-15-4-2-3-10-8-7-9(12-5-11-7)14-6-13-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)

IUPAC InChI key

BUGJFSHIPBSLKT-UHFFFAOYSA-N
2KU

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-25

Last modified at

2011-06-10

Status

Released

Obsoleted

Not Assigned