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- ChemComp-G5K: 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: G5K
NameName: 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one

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Chemical information

Composition
Formula: C22H26N8O2S / Number of atoms: 59 / Formula weight: 466.559 / Formal charge: 0
Others

4kio

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G5K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KIO
History
Create componentMay 3, 2013
Initial releaseAug 21, 2013
External linksUniChem / ChemSpider / BindingDB / 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=C(\C=C)N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5
CACTVS 3.370C=CC(=O)N1CC[CH](C1)Nc2nc(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2
OpenEye OEToolkits 1.7.6C=CC(=O)N1CCC(C1)Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC5

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SMILES CANONICAL

CACTVS 3.370C=CC(=O)N1CC[C@@H](C1)Nc2nc(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2
OpenEye OEToolkits 1.7.6C=CC(=O)N1CC[C@@H](C1)Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC5

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InChI

InChI 1.03InChI=1S/C22H26N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h2-4,6,12,15H,1,5,7-11,13-14H2,(H2,24,25,26,27,28)/t15-/m0/s1

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InChIKey

InChI 1.03LZANMDGKZJPQIB-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one
OpenEye OEToolkits 1.7.61-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-4kio:
Kinase domain mutant of human Itk in complex with a covalently-binding inhibitor

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