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- ChemComp-LGG: N-ACETYL-L-ALPHA-GLUTAMYL-L-PHENYLALANYL-L-GLUTAMINYL-N-[(1S)-4-A... -

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Basic information

EntryDatabase: PDB chemical components / ID: LGG
NameName: N-acetyl-L-alpha-glutamyl-L-phenylalanyl-L-glutaminyl-N-[(1S)-4-amino-1-(2-carboxyethyl)-4-oxobutyl]-L-leucinamide

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Chemical information

Composition
Formula: C34H51N7O11 / Number of atoms: 103 / Formula weight: 733.809 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LGG
History
Create componentOct 13, 2006
Modify descriptorJun 4, 2011
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 10.04O=C(N)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCC(=O)O)Cc1ccccc1)CCC(=O)N)CC(C)C)CCC(=O)O
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](CCC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CCC(O)=O)NC(C)=O)C(=O)N[CH](CCC(N)=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(CCC(=O)N)CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C34H51N7O11/c1-19(2)17-25(33(51)38-22(9-13-27(35)43)10-15-29(45)46)40-32(50)24(11-14-28(36)44)39-34(52)26(18-21-7-5-4-6-8-21)41-31(49)23(37-20(3)42)12-16-30(47)48/h4-8,19,22-26H,9-18H2,1-3H3,(H2,35,43)(H2,36,44)(H,37,42)(H,38,51)(H,39,52)(H,40,50)(H,41,49)(H,45,46)(H,47,48)/t22-,23-,24-,25-,26-/m0/s1

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InChIKey

InChI 1.03IDWPNCOZKNRFJZ-LROMGURASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-acetyl-L-alpha-glutamyl-L-phenylalanyl-L-glutaminyl-N-[(1S)-4-amino-1-(2-carboxyethyl)-4-oxobutyl]-L-leucinamide
OpenEye OEToolkits 1.5.0(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-hydroxy-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-7-amino-7-oxo-heptanoic acid

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PDB-2iph:
X-ray Structure at 1.75 A Resolution of a Norovirus Protease Linked to an Active Site Directed Peptide Inhibitor

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