Chemical Components in the PDB

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FJF : Summary

Code

FJF

One-letter code

X

Molecule name

5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-pyrimidine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-pyrimidine-2,4-dione

Formula

C9 H12 N2 O6

Formal charge

0

Molecular weight

244.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH]1O)C2=CNC(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.7 C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

IUPAC InChI

InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1

IUPAC InChI key

PTJWIQPHWPFNBW-GBNDHIKLSA-N
FJF

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-20

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned