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- ChemComp-GAJ: N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: GAJ
NameName: N-tetrazol-5-yl 9-oxo-9H-xanthene-2 sulphonamide
Synonyms: N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE

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Chemical information

Composition
Formula: C14H9N5O4S / Number of atoms: 33 / Formula weight: 343.317 / Formal charge: 0
Others

2c4w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GAJ / Model coordinates PDB-ID: 2C4W
History
Create componentOct 24, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 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

ACDLabs 10.04O=S(=O)(/N=C1/NN=NN1)c3cc2C(=O)c4c(Oc2cc3)cccc4
CACTVS 3.341O=C1c2ccccc2Oc3ccc(cc13)[S](=O)(=O)N=C4NN=NN4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)c3cc(ccc3O2)S(=O)(=O)N=C4NN=NN4

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SMILES CANONICAL

CACTVS 3.341O=C1c2ccccc2Oc3ccc(cc13)[S](=O)(=O)N=C4NN=NN4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)c3cc(ccc3O2)S(=O)(=O)N=C4NN=NN4

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InChI

InChI 1.03InChI=1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)

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InChIKey

InChI 1.03HJWYZPGYPZNDTN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(1,4-dihydro-5H-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide
OpenEye OEToolkits 1.5.0N-(1,4-dihydro-1,2,3,4-tetrazol-5-ylidene)-9-oxo-xanthene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-2c4w:
Type II Dehydroquinase from H. pylori in complex with AH9095

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