Chemical Components in the PDB

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HFA : Summary

Code

HFA

One-letter code

X

Molecule name

ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-hydroxy-3-phenylpropanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-hydroxy-3-phenyl-propanoic acid

Formula

C9 H10 O3

Formal charge

0

Molecular weight

166.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(O)Cc1ccccc1
SMILES CACTVS 3.341 O[CH](Cc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(=O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H](Cc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H](C(=O)O)O

IUPAC InChI

InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1

IUPAC InChI key

VOXXWSYKYCBWHO-QMMMGPOBSA-N
HFA

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned