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- ChemComp-C75: 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURY... -

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Basic information

EntryDatabase: PDB chemical components / ID: C75
NameName: 4-{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-furyl}-N-methylbenzenesulfonamide

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Chemical information

Composition
Formula: C15H13N3O4S2 / Number of atoms: 37 / Formula weight: 363.411 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: C75 / Ideal coordinates details: Corina V3.40
History
Create componentApr 27, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)NC)cc3
CACTVS 3.341CN[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)NC)S1

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SMILES CANONICAL

CACTVS 3.341CN[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(=C/c2ccc(o2)c3ccc(cc3)S(=O)(=O)NC)/S1

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InChI

InChI 1.03InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-

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InChIKey

InChI 1.03FJJJERLTHDXEPT-JYRVWZFOSA-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)-N-methylbenzenesulfonamide
OpenEye OEToolkits 1.5.04-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-methyl-benzenesulfonamide

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PDB entries

Showing all 1 items

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

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