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- ChemComp-BO8: (D-ALPHA-AMINOPIMELYLAMINO)-D-1-ETHYLBORONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: BO8
NameName: (D-alpha-aminopimelylamino)-D-1-ethylboronic acid

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Chemical information

Composition
Formula: C9H20BN2O6 / Number of atoms: 38 / Formula weight: 263.076 / Formal charge: -1
Others

2xdm

Type: non-polymer / PDB classification: HETAIN / Three letter code: BO8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XDM
History
Create componentMay 4, 2010
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(NC(C)[B-](O)(O)O)CCCCC(C(=O)O)N
CACTVS 3.352C[CH](NC(=O)CCCC[CH](N)C(O)=O)[B-](O)(O)O
OpenEye OEToolkits 1.6.1[B-](C(C)NC(=O)CCCCC(C(=O)O)N)(O)(O)O

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SMILES CANONICAL

CACTVS 3.352C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)[B-](O)(O)O
OpenEye OEToolkits 1.6.1[B-]([C@@H](C)NC(=O)CCCC[C@H](C(=O)O)N)(O)(O)O

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InChI

InChI 1.03InChI=1S/C9H20BN2O6/c1-6(10(16,17)18)12-8(13)5-3-2-4-7(11)9(14)15/h6-7,16-18H,2-5,11H2,1H3,(H,12,13)(H,14,15)/q-1/t6-,7-/m1/s1

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InChIKey

InChI 1.03ZSMKWHGOAVMEJJ-RNFRBKRXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(1S)-1-{[(6R)-6-amino-6-carboxyhexanoyl]amino}ethyl](trihydroxy)borate(1-)
OpenEye OEToolkits 1.6.1[(1S)-1-[[(6R)-6-amino-7-hydroxy-7-oxo-heptanoyl]amino]ethyl]-trihydroxy-boron

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PDB entries

Showing all 1 items

PDB-2xdm:
Crystal structure of a complex between Actinomadura R39 DD peptidase and a peptidoglycan mimetic boronate inhibitor

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