Chemical Components in the PDB

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2DI : Summary

Code

2DI

One-letter code

X

Molecule name

9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-DIHYDRO-6H-PURIN-6-ONE

Synonyms

2',3'-DIDEOXYINOSINE
Didanosine

Systematic names

ProgramVersionName
ACDLabs 12.01 9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.7.6 9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

Formula

C10 H12 N4 O3

Formal charge

0

Molecular weight

236.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c2ncn(c2N=CN1)C3OC(CC3)CO
SMILES CACTVS 3.370 OC[CH]1CC[CH](O1)n2cnc3C(=O)NC=Nc23
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1C3CCC(O3)CO)N=CNC2=O
Canonical SMILES CACTVS 3.370 OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1[C@H]3CC[C@H](O3)CO)N=CNC2=O

IUPAC InChI

InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1

IUPAC InChI key

BXZVVICBKDXVGW-NKWVEPMBSA-N
2DI

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned