Chemical Components in the PDB

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PHA : Summary

Code

PHA

One-letter code

F

Molecule name

PHENYLALANINAL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-amino-3-phenylpropanal
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-phenyl-propanal

Formula

C9 H11 N O

Formal charge

0

Molecular weight

149.19 Da

SMILES

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

IUPAC InChI

InChI=1S/C9H11NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,7,9H,6,10H2/t9-/m0/s1

IUPAC InChI key

CQIUZHAQYHXKRY-VIFPVBQESA-N
PHA

wwPDB Information

Atom count

22 (11 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

2023-11-03

Status

Released

Obsoleted

Not Assigned