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- ChemComp-BPR: (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R... -

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Basic information

EntryDatabase: PDB chemical components / ID: BPR
NameName: (2R)-N-[(2R)-2-(dihydroxyboryl)-1-L-prolylpyrrolidin-2-yl]-N-[(5R)-5-(dihydroxyboryl)-1-L-prolylpyrrolidin-2-yl]-L-prolinamide

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Chemical information

Composition
Formula: C9H17BN2O3 / Number of atoms: 32 / Formula weight: 212.054 / Formal charge: 0
Others

2ajd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BPR / Model coordinates PDB-ID: 2AJD
History
Create componentAug 19, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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(N1C(B(O)O)CCC1)C2NCCC2
CACTVS 3.341OB(O)[CH]1CCCN1C(=O)[CH]2CCCN2
OpenEye OEToolkits 1.5.0B(C1CCCN1C(=O)C2CCCN2)(O)O

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SMILES CANONICAL

CACTVS 3.341OB(O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2
OpenEye OEToolkits 1.5.0B([C@@H]1CCCN1C(=O)[C@@H]2CCCN2)(O)O

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InChI

InChI 1.03InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1

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InChIKey

InChI 1.03XSBZZZGVAIXJLD-YUMQZZPRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2R)-1-L-prolylpyrrolidin-2-yl]boronic acid
OpenEye OEToolkits 1.5.0[(2R)-1-[(2S)-pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]boronic acid

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PDB entries

Showing all 1 items

PDB-2ajd:
Porcine dipeptidyl peptidase IV (CD26) in complex with L-Pro-boro-L-Pro (boroPro)

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