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- ChemComp-WAI: 4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: WAI
NameName: 4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C22H26ClN7 / Number of atoms: 56 / Formula weight: 423.942 / Formal charge: 0
Others

1y2f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WAI / Model coordinates PDB-ID: 1Y2F
History
Create componentDec 6, 2004
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 10.04Clc1c(ccc(c1)Nc2nccc(n2)c3cc(ncc3)N4CCN(CCN)CC4)C
CACTVS 3.341Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N4CCN(CCN)CC4)cc1Cl
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N4CCN(CCN)CC4)cc1Cl
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN

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InChI

InChI 1.03InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)

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InChIKey

InChI 1.03RHOOHUMOHVIXEF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
OpenEye OEToolkits 1.5.04-[2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl]-N-(3-chloro-4-methyl-phenyl)pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-1y2f:
Crystal Structure of ZipA with an inhibitor

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