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- ChemComp-4DK: 3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4DK
NameName: 3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol

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Chemical information

Composition
Formula: C24H23N7O2 / Number of atoms: 56 / Formula weight: 441.485 / Formal charge: 0
Others

4yjq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4DK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YJQ
History
Create componentMar 4, 2015
Initial releaseSep 30, 2015
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01Cc1c(ocn1)c2cc(ccc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5
CACTVS 3.385Cc1ncoc1c2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)c2
OpenEye OEToolkits 1.9.2Cc1c(ocn1)c2cccc(c2)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5

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SMILES CANONICAL

CACTVS 3.385Cc1ncoc1c2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)c2
OpenEye OEToolkits 1.9.2Cc1c(ocn1)c2cccc(c2)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5

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InChI

InChI 1.03InChI=1S/C24H23N7O2/c1-16-23(33-15-26-16)17-5-2-6-18(13-17)28-24-25-10-9-22(29-24)31(11-4-12-32)21-8-3-7-20-19(21)14-27-30-20/h2-3,5-10,13-15,32H,4,11-12H2,1H3,(H,27,30)(H,25,28,29)

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InChIKey

InChI 1.03ONJMWLWJHWIOQJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol
OpenEye OEToolkits 1.9.23-[1H-indazol-4-yl-[2-[[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino]pyrimidin-4-yl]amino]propan-1-ol

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PDB entries

Showing all 1 items

PDB-4yjq:
SYK kinase domain in complex with inhibitor GTC000224

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