Chemical Components in the PDB

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SHI : Summary

Code

SHI

One-letter code

X

Molecule name

(S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID

Synonyms

(S)-DES-ME-AMPA

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(3-hydroxyisoxazol-4-yl)-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(3-hydroxy-1,2-oxazol-4-yl)propanoic acid

Formula

C6 H8 N2 O4

Formal charge

0

Molecular weight

172.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc1conc1O
SMILES CACTVS 3.341 N[CH](Cc1conc1O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(c(no1)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1conc1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c(no1)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

IUPAC InChI key

ZKLGQYGPVBFAQQ-BYPYZUCNSA-N
SHI

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-09-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned