Chemical Components in the PDB

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UP6 : Summary

Code

UP6

One-letter code

X

Molecule name

6-AZA URIDINE 5'-MONOPHOSPHATE

Synonyms

6-AZA-UMP

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(5-O-phosphono-beta-D-ribofuranosyl)-1,2,4-triazine-3,5(2H,4H)-dione
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C8 H12 N3 O9 P

Formal charge

0

Molecular weight

325.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N(N=CC(=O)N1)C2OC(C(O)C2O)COP(=O)(O)O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2N=CC(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1=NN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2N=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

IUPAC InChI key

LRVZOSYMNMNQFR-SHUUEZRQSA-N
UP6

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-02-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned