Chemical Components in the PDB

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2VQ : Summary

Code

2VQ

One-letter code

X

Molecule name

N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfuric diamide
OpenEye OEToolkits 1.7.6 2-methyl-5-nitro-1-[2-(sulfamoylamino)ethyl]imidazole

Formula

C6 H11 N5 O4 S

Formal charge

0

Molecular weight

249.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1cnc(n1CCNS(=O)(=O)N)C
SMILES CACTVS 3.385 Cc1ncc(n1CCN[S](N)(=O)=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 Cc1ncc(n1CCNS(=O)(=O)N)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 Cc1ncc(n1CCN[S](N)(=O)=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ncc(n1CCNS(=O)(=O)N)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)

IUPAC InChI key

AVSMSXHPIYIKIJ-UHFFFAOYSA-N
2VQ

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-13

Last modified at

2013-10-25

Status

Released

Obsoleted

Not Assigned