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- ChemComp-ATX: (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: ATX
NameName: (2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one
Synonyms: 2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE

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Chemical information

Composition
Formula: C9H15N3O2 / Number of atoms: 29 / Formula weight: 197.234 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: ATX
History
Create componentApr 25, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEBI / DrugBank / Nikkaji / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(c1nnc(o1)C(C)(C)C)C(N)C
CACTVS 3.341C[CH](N)C(=O)c1oc(nn1)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C(=O)c1nnc(o1)C(C)(C)C)N

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SMILES CANONICAL

CACTVS 3.341C[C@H](N)C(=O)c1oc(nn1)C(C)(C)C
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)c1nnc(o1)C(C)(C)C)N

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InChI

InChI 1.03InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1

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InChIKey

InChI 1.03PVDZDTVFUVTTDU-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one
OpenEye OEToolkits 1.5.0(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one

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PDB entries

Showing all 1 items

PDB-1x2e:
The crystal structure of prolyl aminopeptidase complexed with Ala-TBODA

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