Chemical Components in the PDB

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2QB : Summary

Code

2QB

One-letter code

X

Molecule name

5-(azidomethyl)-2-methylpyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(azidomethyl)-2-methylpyrimidin-4-amine
OpenEye OEToolkits 1.7.6 5-(azidomethyl)-2-methyl-pyrimidin-4-amine

Formula

C6 H8 N6

Formal charge

0

Molecular weight

164.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N-]=[N+]=N/Cc1cnc(nc1N)C
SMILES CACTVS 3.385 Cc1ncc(CN=[N+]=[N-])c(N)n1
SMILES OpenEye OEToolkits 1.7.6 Cc1ncc(c(n1)N)CN=[N+]=[N-]
Canonical SMILES CACTVS 3.385 Cc1ncc(CN=[N+]=[N-])c(N)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ncc(c(n1)N)CN=[N+]=[N-]

IUPAC InChI

InChI=1S/C6H8N6/c1-4-9-2-5(3-10-12-8)6(7)11-4/h2H,3H2,1H3,(H2,7,9,11)

IUPAC InChI key

HRZOZFYDZBEQQQ-UHFFFAOYSA-N
2QB

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-08

Last modified at

2014-05-30

Status

Released

Obsoleted

Not Assigned