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- ChemComp-FPB: N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FPB
NameName: N-({(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl}methyl)benzamide

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Chemical information

Composition
Formula: C22H26FN3O2 / Number of atoms: 54 / Formula weight: 383.459 / Formal charge: 0
Others

2bub

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FPB / Model coordinates PDB-ID: 2BUB
History
Create componentJun 9, 2005
Modify descriptorJun 4, 2011
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(N2C(CNC(=O)c1ccccc1)CCC2)CC(N)Cc3ccccc3F
CACTVS 3.341N[CH](CC(=O)N1CCC[CH]1CNC(=O)c2ccccc2)Cc3ccccc3F
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NCC2CCCN2C(=O)CC(Cc3ccccc3F)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c2ccccc2)Cc3ccccc3F
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc3ccccc3F)N

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InChI

InChI 1.03InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1

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InChIKey

InChI 1.03ANQHSFFUNMTTRS-MOPGFXCFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl}methyl)benzamide
OpenEye OEToolkits 1.5.0N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide

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PDB entries

Showing all 1 items

PDB-2bub:
Crystal Structure Of Human Dipeptidyl Peptidase IV (CD26) in Complex with a Reversed Amide Inhibitor

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