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- ChemComp-C9R: ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: C9R
NameName: ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide

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Chemical information

Composition
Formula: C25H17F2N7O3S / Number of atoms: 55 / Formula weight: 533.509 / Formal charge: 0
Others

6juu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C9R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JUU
History
Create componentApr 22, 2019
Initial releaseApr 22, 2020
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 3.385COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc6ccccc56)c4F
OpenEye OEToolkits 2.0.6COc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc6c5cccc6)F

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SMILES CANONICAL

CACTVS 3.385COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc6ccccc56)c4F
OpenEye OEToolkits 2.0.6COc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc6c5cccc6)F

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InChI

InChI 1.03InChI=1S/C25H17F2N7O3S/c1-37-25-17-11-15(12-28-24(17)30-31-25)20-13-34(33-29-20)23-18(26)9-10-19(22(23)27)32-38(35,36)21-8-4-6-14-5-2-3-7-16(14)21/h2-13,32H,1H3,(H,28,30,31)

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InChIKey

InChI 1.03RCRNSDSDZVDENT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6juu:
Crystal structure of ZAK in complex with compound 6r

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