Chemical Components in the PDB

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N50 : Summary

Code

N50

One-letter code

X

Molecule name

2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]propane-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]propane-1,3-diol
OpenEye OEToolkits 1.7.6 2-[(2,6-dimethoxy-5-methyl-pyrimidin-4-yl)methylidene]propane-1,3-diol

Formula

C11 H16 N2 O4

Formal charge

0

Molecular weight

240.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1nc(\C=C(/CO)CO)c(c(OC)n1)C)C
SMILES CACTVS 3.370 COc1nc(OC)c(C)c(C=C(CO)CO)n1
SMILES OpenEye OEToolkits 1.7.6 Cc1c(nc(nc1OC)OC)C=C(CO)CO
Canonical SMILES CACTVS 3.370 COc1nc(OC)c(C)c(C=C(CO)CO)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(nc(nc1OC)OC)C=C(CO)CO

IUPAC InChI

InChI=1S/C11H16N2O4/c1-7-9(4-8(5-14)6-15)12-11(17-3)13-10(7)16-2/h4,14-15H,5-6H2,1-3H3

IUPAC InChI key

YLFWDZOXQQHLDL-UHFFFAOYSA-N
N50

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-24

Last modified at

2013-02-01

Status

Released

Obsoleted

Not Assigned