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- ChemComp-3TP: (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-O... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3TP
NameName: (2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine

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Chemical information

Composition
Formula: C17H22N4O4S / Number of atoms: 48 / Formula weight: 378.446 / Formal charge: 0
Others

2hha

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3TP / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2HHA
History
Create componentJun 29, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / PubChem / ZINC / 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(N1CCCC1)C(N)C(c2nc(no2)c3ccc(cc3)S(=O)(=O)C)C
CACTVS 3.341C[CH]([CH](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CC(c1nc(no1)c2ccc(cc2)S(=O)(=O)C)C(C(=O)N3CCCC3)N

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SMILES CANONICAL

CACTVS 3.341C[C@@H]([C@H](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(cc3)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0C[C@H](c1nc(no1)c2ccc(cc2)S(=O)(=O)C)[C@@H](C(=O)N3CCCC3)N

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InChI

InChI 1.03InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1

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InChIKey

InChI 1.03SQCDMTZMCHZYGO-FZMZJTMJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine
OpenEye OEToolkits 1.5.0(2S,3S)-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-yl-butan-1-one

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PDB entries

Showing all 1 items

PDB-2hha:
The structure of DPP4 in complex with an oxadiazole inhibitor

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