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- ChemComp-S2D: N-BENZOYL-D-ALANINE -

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Basic information

EntryDatabase: PDB chemical components / ID: S2D
NameName: N-benzoyl-D-alanine

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Chemical information

Composition
Formula: C10H11NO3 / Number of atoms: 25 / Formula weight: 193.199 / Formal charge: 0
OthersType: D-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: A / Three letter code: S2D / Ideal coordinates details: Corina
History
Create componentDec 23, 2006
Modify descriptorJun 4, 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)C)c1ccccc1
CACTVS 3.370C[CH](NC(=O)c1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.0CC(C(=O)O)NC(=O)c1ccccc1

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SMILES CANONICAL

CACTVS 3.370C[C@@H](NC(=O)c1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.0C[C@H](C(=O)O)NC(=O)c1ccccc1

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InChI

InChI 1.03InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1

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InChIKey

InChI 1.03UAQVHNZEONHPQG-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-benzoyl-D-alanine
OpenEye OEToolkits 1.7.0(2R)-2-benzamidopropanoic acid

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PDB entries

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Structural insights into the catalytic mechanism and the role of Streptococcus pneumoniae PBP1b

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