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- ChemComp-315: (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 315
NameName: (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine

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Chemical information

Composition
Formula: C20H28F2N4O4S / Number of atoms: 59 / Formula weight: 458.523 / Formal charge: 0
Others

3c43

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 315 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C43
History
Create componentJan 30, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04FC4CCN(C(=O)C(N)C(C2ONC(c1c(F)cc(cc1)S(=O)(=O)C)N2)CC3CC3)C4
CACTVS 3.341C[S](=O)(=O)c1ccc([CH]2NO[CH](N2)[CH](CC3CC3)[CH](N)C(=O)N4CC[CH](F)C4)c(F)c1
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(c(c1)F)C2NC(ON2)C(CC3CC3)C(C(=O)N4CCC(C4)F)N

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)c1ccc([C@H]2NO[C@@H](N2)[C@@H](CC3CC3)[C@H](N)C(=O)N4CC[C@H](F)C4)c(F)c1
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(c(c1)F)C2NC(ON2)[C@@H](CC3CC3)[C@@H](C(=O)N4CC[C@@H](C4)F)N

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InChI

InChI 1.03InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19?/m0/s1

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InChIKey

InChI 1.03PTAHVQJZNFGPHN-WFWWEWPISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine
OpenEye OEToolkits 1.5.0(2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonyl-phenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

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PDB entries

Showing all 1 items

PDB-3c43:
Human dipeptidyl peptidase IV/CD26 in complex with a flouroolefin inhibitor

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