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- ChemComp-CZ9: N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CZ9
NameName: N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide

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Chemical information

Composition
Formula: C17H23BN4O7 / Number of atoms: 52 / Formula weight: 406.198 / Formal charge: 0
Others

3mxs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MXS
History
Create componentJul 30, 2010
Modify aromatic flagJun 4, 2011
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(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)Cc2ccc(O)cc2
CACTVS 3.370CCN1CCN(C(=O)N[CH](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
OpenEye OEToolkits 1.7.0B(CNC(=O)C(Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O

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SMILES CANONICAL

CACTVS 3.370CCN1CCN(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
OpenEye OEToolkits 1.7.0B(CNC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O

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InChI

InChI 1.03InChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m1/s1

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InChIKey

InChI 1.03INXKLMQPFNYGIK-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide
OpenEye OEToolkits 1.7.0[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid

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PDB entries

Showing all 1 items

PDB-3mxs:
SHV-1 beta-lactamase complex with compound 2

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