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- ChemComp-Y8L: 3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLI... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y8L
NameName: 3,4-dimethyl-5-(2-{[(1Z)-4-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene]amino}pyrimidin-4-yl)-1,3-thiazol-2(3H)-one

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Chemical information

Composition
Formula: C19H22N6OS / Number of atoms: 49 / Formula weight: 382.483 / Formal charge: 0
Others

2xnb

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y8L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XNB
History
Create componentAug 1, 2010
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=C4SC(c3nc(/N=C2\C=CC(N1CCNCC1)=CC2)ncc3)=C(N4C)C
CACTVS 3.352CN1C(=O)SC(=C1C)c2ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2
OpenEye OEToolkits 1.6.1CC1=C(SC(=O)N1C)c2ccnc(n2)N=C3CC=C(C=C3)N4CCNCC4

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SMILES CANONICAL

CACTVS 3.352CN1C(=O)SC(=C1C)c2ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2
OpenEye OEToolkits 1.6.1CC1=C(SC(=O)N1C)c2ccnc(n2)N=C3CC=C(C=C3)N4CCNCC4

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InChI

InChI 1.03InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3,5-8,20H,4,9-12H2,1-2H3/b22-14+

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InChIKey

InChI 1.03SNCJEJRBHBIGKH-HYARGMPZSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,4-dimethyl-5-(2-{[(1Z)-4-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene]amino}pyrimidin-4-yl)-1,3-thiazol-2(3H)-one
OpenEye OEToolkits 1.6.13,4-dimethyl-5-[2-[(4-piperazin-1-yl-1-cyclohexa-2,4-dienylidene)amino]pyrimidin-4-yl]-1,3-thiazol-2-one

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PDB entries

Showing all 1 items

PDB-2xnb:
Discovery and Characterisation of 2-Anilino-4-(thiazol-5-yl) pyrimidine Transcriptional CDK Inhibitors as Anticancer Agents

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