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- ChemComp-J3T: [4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: J3T
NameName: [4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate

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Chemical information

Composition
Formula: C10H11BN2O4S / Number of atoms: 29 / Formula weight: 266.081 / Formal charge: 0
Others

6qih

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J3T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QIH
History
Create componentJan 18, 2019
Initial releaseFeb 5, 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 3.385NC(=N)SCc1ccc(cc1)B2O[CH](O)C(=O)O2
OpenEye OEToolkits 2.0.6B1(OC(C(=O)O1)O)c2ccc(cc2)CSC(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)SCc1ccc(cc1)B2O[C@H](O)C(=O)O2
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\SCc1ccc(cc1)B2O[C@@H](C(=O)O2)O

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InChI

InChI 1.03InChI=1S/C10H11BN2O4S/c12-10(13)18-5-6-1-3-7(4-2-6)11-16-8(14)9(15)17-11/h1-4,8,14H,5H2,(H3,12,13)/t8-/m0/s1

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InChIKey

InChI 1.03OMOMPYVBIXPZLY-QMMMGPOBSA-N

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PDB entries

Showing all 1 items

PDB-6qih:
Pancreatic Bovine Trypsin with a boronic acid inhibitor

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