Chemical Components in the PDB

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AC2 : Summary

Code

AC2

One-letter code

X

Molecule name

9-HYROXYETHOXYMETHYLGUANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.5.0 2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one

Formula

C8 H11 N5 O3

Formal charge

0

Molecular weight

225.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2ncn(c2N=C(N1)N)COCCO
SMILES CACTVS 3.341 NC1=Nc2n(COCCO)cnc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1COCCO)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2n(COCCO)cnc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1COCCO)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

IUPAC InChI key

MKUXAQIIEYXACX-UHFFFAOYSA-N
AC2

wwPDB Information

Atom count

27 (16 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