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- ChemComp-4TZ: 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SUL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4TZ
NameName: 4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
Synonyms: 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

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Chemical information

Composition
Formula: C16H14N6O3S / Number of atoms: 40 / Formula weight: 370.386 / Formal charge: 0
Others

1xpz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4TZ / Model coordinates PDB-ID: 1XPZ
History
Create componentFeb 1, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)(Oc1ccc(cc1)CN(n2cnnc2)c3ccc(C#N)cc3)N
CACTVS 3.341N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CN(c2ccc(cc2)C#N)n3cnnc3)OS(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CN(c2ccc(cc2)C#N)n3cnnc3)OS(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)

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InChIKey

InChI 1.03WEXGHQDVDVWOIU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
OpenEye OEToolkits 1.5.0[4-[[(4-cyanophenyl)-(1,2,4-triazol-4-yl)amino]methyl]phenyl] sulfamate

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PDB entries

Showing all 1 items

PDB-1xpz:
Structure of human carbonic anhydrase II with 4-[4-O-sulfamoylbenzyl)(4-cyanophenyl)amino]-4H-[1,2,4]-triazole

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