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- ChemComp-C62: 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}... -

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Basic information

EntryDatabase: PDB chemical components / ID: C62
NameName: 4-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide

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Chemical information

Composition
Formula: C14H10N2O5S2 / Number of atoms: 33 / Formula weight: 350.37 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: C62 / Ideal coordinates details: Corina V3.40
History
Create componentApr 30, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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(=O)N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)N)cc3
CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=O)NC3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=O)S3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=O)NC3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc(o2)\C=C/3\C(=O)NC(=O)S3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-

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InChIKey

InChI 1.03JNPRTUHVCHGFHJ-GHXNOFRVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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