Chemical Components in the PDB

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GA2 : Summary

Code

GA2

One-letter code

X

Molecule name

9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-9-{[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl}-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.5.0 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one

Formula

C9 H13 N5 O4

Formal charge

0

Molecular weight

255.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2NC(=Nc1c2ncn1COC(CO)CO)N
SMILES CACTVS 3.341 NC1=Nc2n(COC(CO)CO)cnc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1COC(CO)CO)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2n(COC(CO)CO)cnc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1COC(CO)CO)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)

IUPAC InChI key

IRSCQMHQWWYFCW-UHFFFAOYSA-N
GA2

wwPDB Information

Atom count

31 (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