Chemical Components in the PDB

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0XB : Summary

Code

0XB

One-letter code

X

Molecule name

N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
OpenEye OEToolkits 1.7.6 N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

Formula

C12 H7 F N4 O3

Formal charge

0

Molecular weight

274.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)Nc2ccc3nonc3c2[N+]([O-])=O
SMILES CACTVS 3.370 [O-][N+](=O)c1c(Nc2cccc(F)c2)ccc3nonc13
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)Nc2ccc3c(c2[N+](=O)[O-])non3
Canonical SMILES CACTVS 3.370 [O-][N+](=O)c1c(Nc2cccc(F)c2)ccc3nonc13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)Nc2ccc3c(c2[N+](=O)[O-])non3

IUPAC InChI

InChI=1S/C12H7FN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H

IUPAC InChI key

QMETXUTZEYHEJB-UHFFFAOYSA-N
0XB

wwPDB Information

Atom count

27 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-05

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned