Chemical Components in the PDB

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0EY : Summary

Code

0EY

One-letter code

X

Molecule name

1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
OpenEye OEToolkits 1.7.6 1-[[1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,3-triazol-4-yl]methyl]pyrimidine-2,4-dione

Formula

C12 H15 N5 O6

Formal charge

0

Molecular weight

325.277 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=CN(C(=O)N1)Cc2nnn(c2)C3OC(C(O)C3O)CO
SMILES CACTVS 3.370 OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(CN3C=CC(=O)NC3=O)nn2
SMILES OpenEye OEToolkits 1.7.6 c1c(nnn1C2C(C(C(O2)CO)O)O)CN3C=CC(=O)NC3=O
Canonical SMILES CACTVS 3.370 OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cc(CN3C=CC(=O)NC3=O)nn2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)CN3C=CC(=O)NC3=O

IUPAC InChI

InChI=1S/C12H15N5O6/c18-5-7-9(20)10(21)11(23-7)17-4-6(14-15-17)3-16-2-1-8(19)13-12(16)22/h1-2,4,7,9-11,18,20-21H,3,5H2,(H,13,19,22)/t7-,9-,10+,11+/m0/s1

IUPAC InChI key

HUSMKQOXUIOPRU-CPOMMVLXSA-N
0EY

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-10

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned