Chemical Components in the PDB

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CKB : Summary

Code

CKB

One-letter code

X

Molecule name

1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-dione

Synonyms

1-D-glucopyranosyl-thymine

Systematic names

ProgramVersionName
ACDLabs 10.04 1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione

Formula

C11 H16 N2 O7

Formal charge

0

Molecular weight

288.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1C)C2OC(C(O)C(O)C2O)CO
SMILES CACTVS 3.341 CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.341 CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

IUPAC InChI

InChI=1S/C11H16N2O7/c1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)6(15)5(3-14)20-10/h2,5-8,10,14-17H,3H2,1H3,(H,12,18,19)/t5-,6-,7+,8-,10-/m1/s1

IUPAC InChI key

RMXUFBPORJBBEZ-HPFNVAMJSA-N
CKB

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned