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- ChemComp-ZW3: N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZW3
NameName: N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide

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Chemical information

Composition
Formula: C13H10N4O3S / Number of atoms: 31 / Formula weight: 302.309 / Formal charge: 0
Others

3zw3

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZW3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZW3
History
Create componentJul 28, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C1C(\SC(=O)N1)=C\c3ccc2nc(NC(=O)C)cn2c3
CACTVS 3.385CC(=O)Nc1cn2cc(ccc2n1)C=C3SC(=O)NC3=O
OpenEye OEToolkits 1.9.2CC(=O)Nc1cn2cc(ccc2n1)C=C3C(=O)NC(=O)S3

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1cn2cc(ccc2n1)\C=C3/SC(=O)NC3=O
OpenEye OEToolkits 1.9.2CC(=O)Nc1cn2cc(ccc2n1)/C=C\3/C(=O)NC(=O)S3

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InChI

InChI 1.03InChI=1S/C13H10N4O3S/c1-7(18)14-10-6-17-5-8(2-3-11(17)15-10)4-9-12(19)16-13(20)21-9/h2-6H,1H3,(H,14,18)(H,16,19,20)/b9-4-

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InChIKey

InChI 1.03CCECKHDWHUIQQG-WTKPLQERSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide
OpenEye OEToolkits 1.9.2N-[6-[(Z)-[2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]imidazo[1,2-a]pyridin-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-3zw3:
Fragment based discovery of a novel and selective PI3 Kinase inhibitor

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