Chemical Components in the PDB

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MXN : Summary

Code

MXN

One-letter code

X

Molecule name

(2R)-hydroxy(phenyl)ethanenitrile

Synonyms

(R)-mandelonitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-hydroxy(phenyl)ethanenitrile
OpenEye OEToolkits 1.5.0 (2R)-2-hydroxy-2-phenyl-ethanenitrile

Formula

C8 H7 N O

Formal charge

0

Molecular weight

133.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CC(O)c1ccccc1
SMILES CACTVS 3.341 O[CH](C#N)c1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(C#N)O
Canonical SMILES CACTVS 3.341 O[C@@H](C#N)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[C@H](C#N)O

IUPAC InChI

InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1

IUPAC InChI key

NNICRUQPODTGRU-QMMMGPOBSA-N
MXN

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned