Chemical Components in the PDB

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AVN : Summary

Code

AVN

One-letter code

X

Molecule name

(2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID

Synonyms

ACIVICIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-amino[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]ethanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-amino-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]ethanoic acid

Formula

C5 H7 Cl N2 O3

Formal charge

0

Molecular weight

178.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC1=NOC(C(C(=O)O)N)C1
SMILES CACTVS 3.341 N[CH]([CH]1CC(=NO1)Cl)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(ON=C1Cl)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H]([C@@H]1CC(=NO1)Cl)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H](ON=C1Cl)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1

IUPAC InChI key

QAWIHIJWNYOLBE-OKKQSCSOSA-N
AVN

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2007-09-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned