Chemical Components in the PDB

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PE2 : Summary

Code

PE2

One-letter code

X

Molecule name

9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.5.0 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one

Formula

C10 H15 N5 O3

Formal charge

0

Molecular weight

253.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2ncn(c2N=C(N1)N)CCC(CO)CO
SMILES CACTVS 3.341 NC1=Nc2n(CCC(CO)CO)cnc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CCC(CO)CO)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2n(CCC(CO)CO)cnc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1CCC(CO)CO)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)

IUPAC InChI key

JNTOCHDNEULJHD-UHFFFAOYSA-N
PE2

wwPDB Information

Atom count

33 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned