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- ChemComp-73U: 5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 73U
NameName: 5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione

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Chemical information

Composition
Formula: C16H17N3O3S / Number of atoms: 40 / Formula weight: 331.389 / Formal charge: 0
Others

5t19

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 73U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T19
History
Create componentAug 19, 2016
Initial releaseApr 12, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01c1cc(ccc1NC)c3ccc(c(N2S(NC(=O)C2)(=O)=O)c3)C
CACTVS 3.385CNc1ccc(cc1)c2ccc(C)c(c2)N3CC(=O)N[S]3(=O)=O
OpenEye OEToolkits 2.0.5Cc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccc(cc3)NC

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SMILES CANONICAL

CACTVS 3.385CNc1ccc(cc1)c2ccc(C)c(c2)N3CC(=O)N[S]3(=O)=O
OpenEye OEToolkits 2.0.5Cc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccc(cc3)NC

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InChI

InChI 1.03InChI=1S/C16H17N3O3S/c1-11-3-4-13(12-5-7-14(17-2)8-6-12)9-15(11)19-10-16(20)18-23(19,21)22/h3-9,17H,10H2,1-2H3,(H,18,20)

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InChIKey

InChI 1.03UALKFLWWOUIKBS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
OpenEye OEToolkits 2.0.55-[2-methyl-5-[4-(methylamino)phenyl]phenyl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazolidin-3-one

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PDB entries

Showing all 1 items

PDB-5t19:
Structure of PTP1B complexed with N-(3'-(1,1-dioxido-4-oxo-1,2,5-thiadiazolidin-2-yl)-4'-methyl-[1,1'-biphenyl]-4-yl)acetamide

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