Chemical Components in the PDB

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218 : Summary

Code

218

One-letter code

X

Molecule name

1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium
OpenEye OEToolkits 1.5.0 2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-methyl-pyridin-1-ium-3-yl]ethanol

Formula

C14 H19 N4 O

Formal charge

1

Molecular weight

259.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(N)c(cnc1C)C[n+]2cccc(c2C)CCO
SMILES CACTVS 3.341 Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1
SMILES OpenEye OEToolkits 1.5.0 Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO
Canonical SMILES CACTVS 3.341 Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO

IUPAC InChI

InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1

IUPAC InChI key

PZWYDZMWPANLMB-UHFFFAOYSA-N
218

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-07-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned