Chemical Components in the PDB

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8H8 : Summary

Code

8H8

One-letter code

X

Molecule name

2-fluoro-4-hydroxybenzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-4-hydroxybenzonitrile
OpenEye OEToolkits 1.9.2 2-fluoranyl-4-oxidanyl-benzenecarbonitrile

Formula

C7 H4 F N O

Formal charge

0

Molecular weight

137.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c(C#N)ccc(O)c1
SMILES CACTVS 3.385 Oc1ccc(C#N)c(F)c1
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1O)F)C#N
Canonical SMILES CACTVS 3.385 Oc1ccc(C#N)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1O)F)C#N

IUPAC InChI

InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H

IUPAC InChI key

REIVHYDACHXPNH-UHFFFAOYSA-N
8H8

wwPDB Information

Atom count

14 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-22

Last modified at

2014-12-05

Status

Released

Obsoleted

Not Assigned