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- ChemComp-REZ: (2R)-2-AMINO-7-{[(1R)-1-CARBOXYETHYL]AMINO}-7-OXOHEPTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: REZ
NameName: (2R)-2-amino-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid

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Chemical information

Composition
Formula: C10H18N2O5 / Number of atoms: 35 / Formula weight: 246.26 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: REZ
History
Create componentNov 15, 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(O)C(NC(=O)CCCCC(N)C(=O)O)C
CACTVS 3.341C[CH](NC(=O)CCCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)CCCCC(C(=O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H18N2O5/c1-6(9(14)15)12-8(13)5-3-2-4-7(11)10(16)17/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m1/s1

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InChIKey

InChI 1.03GMHVWLJCMCGBKZ-RNFRBKRXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-amino-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid
OpenEye OEToolkits 1.5.0(2R)-2-amino-7-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-7-oxo-heptanoic acid

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PDB entries

Showing all 2 items

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Crystal structure of the Bacillus subtilis PBP4a, and its complex with a peptidoglycan mimetic peptide.

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