Chemical Components in the PDB

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DA3 : Summary

Code

DA3

One-letter code

X

Molecule name

(2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid
OpenEye OEToolkits 1.5.0 (5S)-5-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

Formula

C7 H10 N2 O5

Formal charge

0

Molecular weight

202.165 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H10N2O5/c8-4(6(10)11)1-3-2-5(7(12)13)9-14-3/h3-4H,1-2,8H2,(H,10,11)(H,12,13)/t3-,4-/m0/s1

IUPAC InChI key

AUXNPKGXCSBLJK-IMJSIDKUSA-N
DA3

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned