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- ChemComp-28T: 1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline -

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Basic information

EntryDatabase: PDB chemical components / ID: 28T
NameName: 1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline

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Chemical information

Composition
Formula: C13H20N2O4 / Number of atoms: 39 / Formula weight: 268.309 / Formal charge: 0
Others

4mkt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 28T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MKT
History
Create componentSep 10, 2013
Initial releaseMar 12, 2014
External linksUniChem / ChemSpider / 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 12.01O=C(N1C(C(=O)O)CCC1)CCC(=O)C2NCCC2
CACTVS 3.385OC(=O)[CH]1CCCN1C(=O)CCC(=O)[CH]2CCCN2
OpenEye OEToolkits 1.7.6C1CC(NC1)C(=O)CCC(=O)N2CCCC2C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@@H]2CCCN2
OpenEye OEToolkits 1.7.6C1C[C@H](NC1)C(=O)CCC(=O)N2CCC[C@H]2C(=O)O

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InChI

InChI 1.03InChI=1S/C13H20N2O4/c16-11(9-3-1-7-14-9)5-6-12(17)15-8-2-4-10(15)13(18)19/h9-10,14H,1-8H2,(H,18,19)/t9-,10-/m0/s1

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InChIKey

InChI 1.03FCVBOVVXXBUFFZ-UWVGGRQHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline
OpenEye OEToolkits 1.7.6(2S)-1-[4-oxidanylidene-4-[(2S)-pyrrolidin-2-yl]butanoyl]pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 3 items

PDB-4mkt:
Human Leukotriene A4 Hydrolase in complex with Pro-Gly-Pro analogue and 4-(4-benzylphenyl)thiazol-2-amine

PDB-4ms6:
Human Leukotriene A4 Hydrolase in complex with Pro-Gly-Pro analogue

PDB-7llq:
Substrate-dependent divergence of leukotriene A4 hydrolase aminopeptidase activity

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