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- ChemComp-KR2: (2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: KR2
NameName: (2R)-4-(2-benzoyl-1,2-diazepan-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine
Synonyms: (R)-3-AMINO-1-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE

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Chemical information

Composition
Formula: C22H24F3N3O2 / Number of atoms: 54 / Formula weight: 419.44 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: KR2 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 24, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / 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(N2N(C(=O)c1ccccc1)CCCCC2)CC(N)Cc3cc(F)c(F)cc3F
CACTVS 3.341N[CH](CC(=O)N1CCCCCN1C(=O)c2ccccc2)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N2CCCCCN2C(=O)CC(Cc3cc(c(cc3F)F)F)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CC(=O)N1CCCCCN1C(=O)c2ccccc2)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N2CCCCCN2C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N

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InChI

InChI 1.03InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1

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InChIKey

InChI 1.03XXRHRPGYYNOBHO-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-4-oxo-4-[2-(phenylcarbonyl)-1,2-diazepan-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
OpenEye OEToolkits 1.5.0(3R)-3-amino-1-[2-(phenylcarbonyl)-1,2-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

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PDB entries

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PDB-2ole:
Crystal Structure Of Human Dipeptidyl Peptidase IV (DPPIV) Complex With Cyclic Hydrazine Derivatives

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