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- ChemComp-QRG: N-acetyl-L-alpha-aspartyl-L-methionine -

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Basic information

EntryDatabase: PDB chemical components / ID: QRG
NameName: N-acetyl-L-alpha-aspartyl-L-methionine

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BIRD information

TypePolypeptide / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C11H18N2O6S / Number of atoms: 38 / Formula weight: 306.335 / Formal charge: 0
Others

3sjx

ACE

ASP

MET

Type: peptide-like / PDB classification: HETAIN / Three letter code: QRG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SJX / Subcomponent: ACE, ASP, MET
History
Create componentJul 15, 2011
External linksUniChem / ChemSpider / 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(NC(C(=O)O)CCSC)C(NC(=O)C)CC(=O)O
CACTVS 3.370CSCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.2CC(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.2CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O

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InChI

InChI 1.03InChI=1S/C11H18N2O6S/c1-6(14)12-8(5-9(15)16)10(17)13-7(11(18)19)3-4-20-2/h7-8H,3-5H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1

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InChIKey

InChI 1.03FGMUBJQYXOPMHD-YUMQZZPRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-acetyl-L-alpha-aspartyl-L-methionine
OpenEye OEToolkits 1.7.2(3S)-3-acetamido-4-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 1 items

PDB-3sjx:
X-ray structure of human glutamate carboxypeptidase II (the E424A inactive mutant) in complex with N-acetyl-aspartyl-methionine

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