Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

C6B : Summary

Code

C6B

One-letter code

X

Molecule name

[(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-1-(3-O-phosphono-beta-L-lyxofuranosyl)pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.0 [(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

Formula

C9 H14 N3 O8 P

Formal charge

0

Molecular weight

323.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2O)CO
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O[P](O)(O)=O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO)[C@@H](O[P](O)(O)=O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+,8-/m0/s1

IUPAC InChI key

UOOOPKANIPLQPU-IHBLQFBFSA-N
C6B

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned