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- ChemComp-C85: 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: C85
NameName: 4-{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide

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Chemical information

Composition
Formula: C14H11N3O4S2 / Number of atoms: 34 / Formula weight: 349.385 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: C85 / Ideal coordinates details: Corina V3.40
History
Create componentApr 27, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / 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=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)N)cc3
CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O
OpenEye OEToolkits 1.5.0[H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)N)S1

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O
OpenEye OEToolkits 1.5.0[H]/N=C/1\NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)N)S1

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InChI

InChI 1.03InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-

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InChIKey

InChI 1.03BKUMVXIXUVYKDQ-GHXNOFRVSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide
OpenEye OEToolkits 1.5.04-[5-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-2uzd:
Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor

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