Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SMN : Summary

Code

SMN

One-letter code

X

Molecule name

(S)-MANDELIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-hydroxy(phenyl)ethanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-hydroxy-2-phenyl-ethanoic acid

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

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

IUPAC InChI

InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1

IUPAC InChI key

IWYDHOAUDWTVEP-ZETCQYMHSA-N
SMN

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned