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- ChemComp-FZO: 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: FZO
NameName: 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C23H25N7O3 / Number of atoms: 58 / Formula weight: 447.49 / Formal charge: 0
Others

7cht

Type: non-polymer / PDB classification: HETAIN / Three letter code: FZO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CHT
History
Create componentJul 10, 2020
Initial releaseMay 12, 2021
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

CACTVS 3.385COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC4)n2)N5CCCC5=O
OpenEye OEToolkits 2.0.7COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCOCC4)N5CCCC5=O

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC4)n2)N5CCCC5=O
OpenEye OEToolkits 2.0.7COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCOCC4)N5CCCC5=O

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InChI

InChI 1.03InChI=1S/C23H25N7O3/c1-32-18-11-16(30-8-2-3-19(30)31)4-5-17(18)27-23-28-21-20(14(12-24)13-25-21)22(29-23)26-15-6-9-33-10-7-15/h4-5,11,13,15H,2-3,6-10H2,1H3,(H3,25,26,27,28,29)

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InChIKey

InChI 1.03GWQWEYUZUSIHAO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7cht:
Crystal structure of TTK kinase domain in complex with compound 30

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