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- ChemComp-0QG: 3-methyl-L-valyl-L-prolyl-L-isoleucine -

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Basic information

EntryDatabase: PDB chemical components / ID: 0QG
NameName: 3-methyl-L-valyl-L-prolyl-L-isoleucine

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C17H31N3O4 / Number of atoms: 55 / Formula weight: 341.446 / Formal charge: 0
Others

2ajb

TBG

PRO

ILE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0QG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2AJB / Model coordinates details: not provided / Subcomponent: TBG, PRO, ILE
History
Create componentSep 14, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / CompTox / PubChem / PubChem_TPharma / 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(NC(C(=O)O)C(C)CC)C1N(C(=O)C(N)C(C)(C)C)CCC1
CACTVS 3.341CC[CH](C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](N)C(C)(C)C)C(O)=O

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)C(O)=O

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InChI

InChI 1.03InChI=1S/C17H31N3O4/c1-6-10(2)12(16(23)24)19-14(21)11-8-7-9-20(11)15(22)13(18)17(3,4)5/h10-13H,6-9,18H2,1-5H3,(H,19,21)(H,23,24)/t10-,11-,12-,13+/m0/s1

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InChIKey

InChI 1.03SQVUEHPVMOLXQG-ZDEQEGDKSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-methyl-L-valyl-L-prolyl-L-isoleucine
OpenEye OEToolkits 1.5.0(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-2ajb:
Porcine dipeptidyl peptidase IV (CD26) in complex with the tripeptide tert-butyl-Gly-L-Pro-L-Ile (tBu-GPI)

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