Chemical Components in the PDB

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FNN : Summary

Code

FNN

One-letter code

X

Molecule name

3-fluoro-4-nitrophenol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-fluoro-4-nitrophenol
OpenEye OEToolkits 1.7.2 3-fluoranyl-4-nitro-phenol

Formula

C6 H4 F N O3

Formal charge

0

Molecular weight

157.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c([N+]([O-])=O)ccc(O)c1
SMILES CACTVS 3.370 Oc1ccc(c(F)c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.2 c1cc(c(cc1O)F)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 Oc1ccc(c(F)c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(c(cc1O)F)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C6H4FNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H

IUPAC InChI key

CSSGKHVRDGATJL-UHFFFAOYSA-N
FNN

wwPDB Information

Atom count

15 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-24

Last modified at

2012-08-17

Status

Released

Obsoleted

Not Assigned