Chemical Components in the PDB

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NBE : Summary

Code

NBE

One-letter code

X

Molecule name

NITROSOBENZENE

Systematic names

ProgramVersionName
ACDLabs 10.04 nitrosobenzene
OpenEye OEToolkits 1.5.0 nitrosobenzene

Formula

C6 H5 N O

Formal charge

0

Molecular weight

107.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=Nc1ccccc1
SMILES CACTVS 3.341 O=Nc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)N=O
Canonical SMILES CACTVS 3.341 O=Nc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)N=O

IUPAC InChI

InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H

IUPAC InChI key

NLRKCXQQSUWLCH-UHFFFAOYSA-N
NBE

wwPDB Information

Atom count

13 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned