Chemical Components in the PDB

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0G0 : Summary

Code

0G0

One-letter code

X

Molecule name

1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-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}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
OpenEye OEToolkits 1.7.6 5-fluoranyl-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 H14 F N5 O6

Formal charge

0

Molecular weight

343.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1=CN(C(=O)NC1=O)Cc2nnn(c2)C3OC(C(O)C3O)CO
SMILES CACTVS 3.370 OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(CN3C=C(F)C(=O)NC3=O)nn2
SMILES OpenEye OEToolkits 1.7.6 c1c(nnn1C2C(C(C(O2)CO)O)O)CN3C=C(C(=O)NC3=O)F
Canonical SMILES CACTVS 3.370 OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cc(CN3C=C(F)C(=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=C(C(=O)NC3=O)F

IUPAC InChI

InChI=1S/C12H14FN5O6/c13-6-3-17(12(23)14-10(6)22)1-5-2-18(16-15-5)11-9(21)8(20)7(4-19)24-11/h2-3,7-9,11,19-21H,1,4H2,(H,14,22,23)/t7-,8-,9+,11+/m0/s1

IUPAC InChI key

MGDQWTKSRPEJPQ-WYOJIJJFSA-N
0G0

wwPDB Information

Atom count

38 (24 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