Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GT3 : Summary

Code

GT3

One-letter code

X

Molecule name

2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-N-[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-~{N}-[(2~{R},3~{R})-1,3-bis(oxidanyl)butan-2-yl]ethanamide

Formula

C11 H16 N6 O4

Formal charge

0

Molecular weight

296.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)[CH](CO)NC(=O)Cn1cnc2C(=O)NC(=Nc12)N
SMILES OpenEye OEToolkits 2.0.7 CC(C(CO)NC(=O)Cn1cnc2c1N=C(NC2=O)N)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@H](CO)NC(=O)Cn1cnc2C(=O)NC(=Nc12)N
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]([C@@H](CO)NC(=O)Cn1cnc2c1N=C(NC2=O)N)O

IUPAC InChI

InChI=1S/C11H16N6O4/c1-5(19)6(3-18)14-7(20)2-17-4-13-8-9(17)15-11(12)16-10(8)21/h4-6,18-19H,2-3H2,1H3,(H,14,20)(H3,12,15,16,21)/t5-,6-/m1/s1

IUPAC InChI key

ASZZNRVPFUUWEN-PHDIDXHHSA-N
GT3

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-03

Last modified at

2020-11-20

Status

Released

Obsoleted

Not Assigned