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- ChemComp-MI5: N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MI5
NameName: N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

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Chemical information

Composition
Formula: C19H22N8S / Number of atoms: 50 / Formula weight: 394.497 / Formal charge: 0
Others

3ot8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MI5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OT8
History
Create componentSep 13, 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 12.01n5sc(Nc2n4ncc(c1cn(nc1)C)c4nc(c2)C3CCCNC3)cc5C
CACTVS 3.370Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[CH]5CCCNC5
OpenEye OEToolkits 1.7.0Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)C5CCCNC5

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SMILES CANONICAL

CACTVS 3.370Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[C@@H]5CCCNC5
OpenEye OEToolkits 1.7.0Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)[C@@H]5CCCNC5

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InChI

InChI 1.03InChI=1S/C19H22N8S/c1-12-6-18(28-25-12)24-17-7-16(13-4-3-5-20-8-13)23-19-15(10-22-27(17)19)14-9-21-26(2)11-14/h6-7,9-11,13,20,24H,3-5,8H2,1-2H3/t13-/m1/s1

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InChIKey

InChI 1.03GZPYWHILDNLCNY-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(1-methyl-1H-pyrazol-4-yl)-N-(3-methyl-1,2-thiazol-5-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.7.03-methyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine

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PDB entries

Showing all 1 items

PDB-3ot8:
X-ray crystal structure of compound 17r bound to human Chk1 kinase domain

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