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- ChemComp-0FY: 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0FY
NameName: 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium

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Chemical information

Composition
Formula: C27H32FN10OS / Number of atoms: 72 / Formula weight: 563.673 / Formal charge: 3
Others

3vap

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0FY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VAP
History
Create componentJan 4, 2012
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 12.01Fc1c[nH+]ccc1NC(=O)Cn2ncc(c2)c3c[nH+]c4n3cc(nc4Nc5snc(c5)C[NH+]6CC(C)CCC6)C
CACTVS 3.370C[CH]1CCC[NH+](C1)Cc2cc(Nc3nc(C)cn4c(c[nH+]c34)c5cnn(CC(=O)Nc6cc[nH+]cc6F)c5)sn2
OpenEye OEToolkits 1.7.6Cc1cn2c(c[nH+]c2c(n1)Nc3cc(ns3)C[NH+]4CCCC(C4)C)c5cnn(c5)CC(=O)Nc6cc[nH+]cc6F

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1CCC[NH+](C1)Cc2cc(Nc3nc(C)cn4c(c[nH+]c34)c5cnn(CC(=O)Nc6cc[nH+]cc6F)c5)sn2
OpenEye OEToolkits 1.7.6Cc1cn2c(c[nH+]c2c(n1)Nc3cc(ns3)C[NH+]4CCC[C@H](C4)C)c5cnn(c5)CC(=O)Nc6cc[nH+]cc6F

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InChI

InChI 1.03InChI=1S/C27H29FN10OS/c1-17-4-3-7-36(12-17)15-20-8-25(40-35-20)34-26-27-30-11-23(38(27)13-18(2)32-26)19-9-31-37(14-19)16-24(39)33-22-5-6-29-10-21(22)28/h5-6,8-11,13-14,17H,3-4,7,12,15-16H2,1-2H3,(H,32,34)(H,29,33,39)/p+3/t17-/m1/s1

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InChIKey

InChI 1.03PBHYAPKEUOBQSL-QGZVFWFLSA-Q

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SYSTEMATIC NAME

ACDLabs 12.013-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium
OpenEye OEToolkits 1.7.6N-(3-fluoranylpyridin-1-ium-4-yl)-2-[4-[6-methyl-8-[[3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-1-ium-3-yl]pyrazol-1-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-3vap:
Synthesis and SAR Studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off target kinase selectivity

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