Chemical Components in the PDB

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FZK : Summary

Code

FZK

One-letter code

X

Molecule name

5'-O-(N-(L-seryl)-Sulfamoyl)uridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate

Formula

C12 H18 N4 O10 S

Formal charge

0

Molecular weight

410.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 2.0.6 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COS(=O)(=O)NC(=O)C(CO)N)O)O
Canonical SMILES CACTVS 3.385 N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O

IUPAC InChI

InChI=1S/C12H18N4O10S/c13-5(3-17)10(21)15-27(23,24)25-4-6-8(19)9(20)11(26-6)16-2-1-7(18)14-12(16)22/h1-2,5-6,8-9,11,17,19-20H,3-4,13H2,(H,15,21)(H,14,18,22)/t5-,6+,8+,9+,11+/m0/s1

IUPAC InChI key

QIOFKSOPWDKKDG-DANLAGSESA-N
FZK

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-20

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned