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- ChemComp-7L3: (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7L3
NameName: (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide

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Chemical information

Composition
Formula: C13H18N4O4S3 / Number of atoms: 42 / Formula weight: 390.501 / Formal charge: 0
Others

5tv3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7L3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TV3
History
Create componentNov 8, 2016
Modify formulaDec 8, 2016
Initial releaseSep 20, 2017
External linksUniChem / ChemSpider / Nikkaji / 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 12.01CC(C)(c1ccc(cc1)S(=O)(=O)\N=C2/SC(S(=O)(N)=O)=NN2C)C
CACTVS 3.385CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)S(=O)(=O)N=C2N(N=C(S2)S(=O)(=O)N)C

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SMILES CANONICAL

CACTVS 3.385CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cc1)S(=O)(=O)/N=C\2/N(N=C(S2)S(=O)(=O)N)C

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InChI

InChI 1.03InChI=1S/C13H18N4O4S3/c1-13(2,3)9-5-7-10(8-6-9)24(20,21)16-11-17(4)15-12(22-11)23(14,18)19/h5-8H,1-4H3,(H2,14,18,19)/b16-11-

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InChIKey

InChI 1.03NSQKDLKNBCRMRT-WJDWOHSUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
OpenEye OEToolkits 2.0.6(5~{Z})-5-(4-~{tert}-butylphenyl)sulfonylimino-4-methyl-1,3,4-thiadiazole-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-5tv3:
Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with (E)-5-(((4-(tert-butyl)phenyl)sulfonyl)imino)-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide

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