Chemical Components in the PDB

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0FT : Summary

Code

0FT

One-letter code

X

Molecule name

1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-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}-5-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]-5-methyl-pyrimidine-2,4-dione

Formula

C13 H17 N5 O6

Formal charge

0

Molecular weight

339.304 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(=CN(C(=O)N1)Cc2nnn(c2)C3OC(C(O)C3O)CO)C
SMILES CACTVS 3.370 CC1=CN(Cc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)Cc2cn(nn2)C3C(C(C(O3)CO)O)O
Canonical SMILES CACTVS 3.370 CC1=CN(Cc2cn(nn2)[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)Cc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O

IUPAC InChI

InChI=1S/C13H17N5O6/c1-6-2-17(13(23)14-11(6)22)3-7-4-18(16-15-7)12-10(21)9(20)8(5-19)24-12/h2,4,8-10,12,19-21H,3,5H2,1H3,(H,14,22,23)/t8-,9-,10+,12+/m0/s1

IUPAC InChI key

FVDUYFCPFLONHE-UXCLJVHYSA-N
0FT

wwPDB Information

Atom count

41 (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