Chemical Components in the PDB

pdbe.org/chem
spacer

N2F : Summary

Code

N2F

One-letter code

X

Molecule name

2-[(4-methylphenyl)sulfonyl]-5-nitrofuran

Synonyms

NSC697923

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(4-methylphenyl)sulfonyl]-5-nitrofuran
OpenEye OEToolkits 1.7.6 2-(4-methylphenyl)sulfonyl-5-nitro-furan

Formula

C11 H9 N O5 S

Formal charge

0

Molecular weight

267.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+]([O-])c1oc(cc1)S(=O)(=O)c2ccc(cc2)C
SMILES CACTVS 3.385 Cc1ccc(cc1)[S](=O)(=O)c2oc(cc2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)c2ccc(o2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)[S](=O)(=O)c2oc(cc2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)S(=O)(=O)c2ccc(o2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C11H9NO5S/c1-8-2-4-9(5-3-8)18(15,16)11-7-6-10(17-11)12(13)14/h2-7H,1H3

IUPAC InChI key

GAUHIPWCDXOLCZ-UHFFFAOYSA-N
N2F

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-07

Last modified at

2015-05-01

Status

Released

Obsoleted

Not Assigned