Chemical Components in the PDB

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PSA : Summary

Code

PSA

One-letter code

F

Molecule name

3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-2,4,5-trideoxy-5-phenyl-L-threo-pentonic acid
OpenEye OEToolkits 1.7.6 (3S,4S)-4-azanyl-3-oxidanyl-5-phenyl-pentanoic acid

Formula

C11 H15 N O3

Formal charge

0

Molecular weight

209.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(O)C(N)Cc1ccccc1
SMILES CACTVS 3.370 N[CH](Cc1ccccc1)[CH](O)CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(CC(=O)O)O)N
Canonical SMILES CACTVS 3.370 N[C@@H](Cc1ccccc1)[C@@H](O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H]([C@H](CC(=O)O)O)N

IUPAC InChI

InChI=1S/C11H15NO3/c12-9(10(13)7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2,(H,14,15)/t9-,10-/m0/s1

IUPAC InChI key

JAJQQUQHMLWDFB-UWVGGRQHSA-N

Is part of

RSZ , RSY
PSA

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

Yes

Standard parent

PHE

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned