Chemical Components in the PDB

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A3T : Summary

Code

A3T

One-letter code

X

Molecule name

3'-deoxy-3'-(L-threonylamino)adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-deoxy-3'-(L-threonylamino)adenosine
OpenEye OEToolkits 1.7.0 (2S,3R)-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-azanyl-3-hydroxy-butanamide

Formula

C14 H21 N7 O5

Formal charge

0

Molecular weight

367.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)C(O)C
SMILES CACTVS 3.370 C[CH](O)[CH](N)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.7.0 CC(C(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)CO)N)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H]([C@@H](C(=O)N[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)CO)N)O

IUPAC InChI

InChI=1S/C14H21N7O5/c1-5(23)7(15)13(25)20-8-6(2-22)26-14(10(8)24)21-4-19-9-11(16)17-3-18-12(9)21/h3-8,10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,8-,10-,14-/m1/s1

IUPAC InChI key

JYCQZCJEBNTMCV-JHJLZTHQSA-N
A3T

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned