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- ChemComp-CZ6: 2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: CZ6
NameName: 2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid

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Chemical information

Composition
Formula: C16H25BN4O6S / Number of atoms: 53 / Formula weight: 412.269 / Formal charge: 0
Others

3mke

Type: non-polymer / PDB classification: HETAIN / Three letter code: CZ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MKE
History
Create componentApr 20, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify formulaFeb 13, 2020
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

CACTVS 3.385C[CH]1CC(C)(C)OB(CNC(=O)C(=NOC(C)(C)C(O)=O)c2csc(N)n2)O1
OpenEye OEToolkits 2.0.7B1(OC(CC(O1)(C)C)C)CNC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CC(C)(C)OB(CNC(=O)\C(=N/OC(C)(C)C(O)=O)c2csc(N)n2)O1
OpenEye OEToolkits 2.0.7B1(O[C@H](CC(O1)(C)C)C)CNC(=O)/C(=N\OC(C)(C)C(=O)O)/c2csc(n2)N

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InChI

InChI 1.03InChI=1S/C16H25BN4O6S/c1-9-6-15(2,3)26-17(25-9)8-19-12(22)11(10-7-28-14(18)20-10)21-27-16(4,5)13(23)24/h7,9H,6,8H2,1-5H3,(H2,18,20)(H,19,22)(H,23,24)/b21-11-/t9-/m0/s1

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InChIKey

InChI 1.03VUZFEPQBACFWNR-GAGKSFBISA-N

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PDB entries

Showing all 1 items

PDB-3mke:
SHV-1 beta-lactamase complex with LP06

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