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- ChemComp-4UN: {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4UN
NameName: {4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid

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Chemical information

Composition
Formula: C21H21N5O5S / Number of atoms: 53 / Formula weight: 455.487 / Formal charge: 0
Others

2h04

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4UN / Model coordinates PDB-ID: 2H04
History
Create componentMay 16, 2006
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 10.04O=S(=O)(O)Nc1ccc(cc1)CC(c2nc(on2)C)(c3nc(on3)C)Cc4ccccc4
CACTVS 3.341Cc1onc(n1)C(Cc2ccccc2)(Cc3ccc(N[S](O)(=O)=O)cc3)c4noc(C)n4
OpenEye OEToolkits 1.5.0Cc1nc(no1)C(Cc2ccccc2)(Cc3ccc(cc3)NS(=O)(=O)O)c4nc(on4)C

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SMILES CANONICAL

CACTVS 3.341Cc1onc(n1)C(Cc2ccccc2)(Cc3ccc(N[S](O)(=O)=O)cc3)c4noc(C)n4
OpenEye OEToolkits 1.5.0Cc1nc(no1)C(Cc2ccccc2)(Cc3ccc(cc3)NS(=O)(=O)O)c4nc(on4)C

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InChI

InChI 1.03InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)

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InChIKey

InChI 1.03SXDBFKLPNPUPRI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid
OpenEye OEToolkits 1.5.0[4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenyl-propyl]phenyl]sulfamic acid

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PDB entries

Showing all 1 items

PDB-2h04:
Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors

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