Chemical Components in the PDB

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NOS : Summary

Code

NOS

One-letter code

X

Molecule name

INOSINE

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-purin-6-one

Formula

C10 H12 N4 O5

Formal charge

0

Molecular weight

268.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O

IUPAC InChI

InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

UGQMRVRMYYASKQ-KQYNXXCUSA-N
NOS

wwPDB Information

Atom count

31 (19 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

2018-09-13

Status

Released

Obsoleted

Not Assigned