Chemical Components in the PDB

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HPE : Summary

Code

HPE

One-letter code

F

Molecule name

HOMOPHENYLALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-amino-4-phenylbutanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-amino-4-phenyl-butanoic acid

Formula

C10 H13 N O2

Formal charge

0

Molecular weight

179.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCc1ccccc1
SMILES CACTVS 3.341 N[CH](CCc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

IUPAC InChI key

JTTHKOPSMAVJFE-VIFPVBQESA-N

Is part of

P3N , 3BV , 0I5 , 3SD , OEU , 3OE
HPE

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PHE

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned