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- ChemComp-13Z: 2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 13Z
NameName: 2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol

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Chemical information

Composition
Formula: C17H29FN4O4 / Number of atoms: 55 / Formula weight: 372.435 / Formal charge: 0
Others

2qky

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 13Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QKY
History
Create componentFeb 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 10.04FC1CC(N(C(=O)CNC(C)(C)CO)C1)C(O)c2nnc(o2)C(C)(C)C
CACTVS 3.341CC(C)(C)c1oc(nn1)[CH](O)[CH]2C[CH](F)CN2C(=O)CNC(C)(C)CO
OpenEye OEToolkits 1.5.0CC(C)(C)c1nnc(o1)C(C2CC(CN2C(=O)CNC(C)(C)CO)F)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1oc(nn1)[C@H](O)[C@@H]2C[C@H](F)CN2C(=O)CNC(C)(C)CO
OpenEye OEToolkits 1.5.0CC(C)(C)c1nnc(o1)[C@@H]([C@@H]2C[C@@H](CN2C(=O)CNC(C)(C)CO)F)O

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InChI

InChI 1.03InChI=1S/C17H29FN4O4/c1-16(2,3)15-21-20-14(26-15)13(25)11-6-10(18)8-22(11)12(24)7-19-17(4,5)9-23/h10-11,13,19,23,25H,6-9H2,1-5H3/t10-,11-,13+/m0/s1

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InChIKey

InChI 1.03PHTMASAWZAGGEK-GMXVVIOVSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol
OpenEye OEToolkits 1.5.01-[(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-hydroxy-methyl]-4-fluoro-pyrrolidin-1-yl]-2-[(1-hydroxy-2-methyl-propan-2-yl)amino]ethanone

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PDB entries

Showing all 1 items

PDB-2qky:
complex structure of dipeptidyl peptidase IV and a oxadiazolyl ketone

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