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- ChemComp-4DJ: 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4... -

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Basic information

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

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Chemical information

Composition
Formula: C22H22N8O / Number of atoms: 53 / Formula weight: 414.463 / Formal charge: 0
Others

4yjr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4DJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YJR
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 12.01Cn1c2c(cn1)cc(cc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5
CACTVS 3.385Cn1ncc2cc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)ccc12
OpenEye OEToolkits 1.9.2Cn1c2ccc(cc2cn1)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5

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SMILES CANONICAL

CACTVS 3.385Cn1ncc2cc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)ccc12
OpenEye OEToolkits 1.9.2Cn1c2ccc(cc2cn1)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5

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InChI

InChI 1.03InChI=1S/C22H22N8O/c1-29-19-7-6-16(12-15(19)13-25-29)26-22-23-9-8-21(27-22)30(10-3-11-31)20-5-2-4-18-17(20)14-24-28-18/h2,4-9,12-14,31H,3,10-11H2,1H3,(H,24,28)(H,23,26,27)

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InChIKey

InChI 1.03VKBDFJNINXDOJC-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4yjr:
SYK kinase domain in complex with inhibitor GTC000225

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