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- ChemComp-STX: 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE -

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Basic information

EntryDatabase: PDB chemical components / ID: STX
NameName: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone
Synonyms: 2-SARCOSINYL-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
Others

1x2b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: STX / Model coordinates PDB-ID: 1X2B
History
Create componentApr 25, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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)CNC
CACTVS 3.341CNCC(=O)c1oc(nn1)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)c1nnc(o1)C(=O)CNC

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SMILES CANONICAL

CACTVS 3.341CNCC(=O)c1oc(nn1)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)c1nnc(o1)C(=O)CNC

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InChI

InChI 1.03InChI=1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3

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InChIKey

InChI 1.03CLBJJWUUSJAAPJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone
OpenEye OEToolkits 1.5.01-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-methylamino-ethanone

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PDB entries

Showing all 1 items

PDB-1x2b:
The crystal structure of prolyl aminopeptidase complexed with Sar-TBODA

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