Chemical Components in the PDB

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2ND : Summary

Code

2ND

One-letter code

X

Molecule name

2'-DEOXYINOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxyinosine
OpenEye OEToolkits 1.5.0 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

Formula

C10 H12 N4 O4

Formal charge

0

Molecular weight

252.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2ncn(c2N=CN1)C3OC(C(O)C3)CO
SMILES CACTVS 3.341 OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC=Nc23
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3CC(C(O3)CO)O)N=CNC2=O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC=Nc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC2=O

IUPAC InChI

InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1

IUPAC InChI key

VGONTNSXDCQUGY-RRKCRQDMSA-N
2ND

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned