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- ChemComp-C9O: ~{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: C9O
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]-3-bromanyl-benzenesulfonamide

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Chemical information

Composition
Formula: C21H14BrF2N7O3S / Number of atoms: 49 / Formula weight: 562.347 / Formal charge: 0
Others

6jut

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C9O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JUT
History
Create componentApr 22, 2019
Initial releaseJul 24, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)c5cccc(Br)c5)c4F
OpenEye OEToolkits 2.0.6COc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)Br)F

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SMILES CANONICAL

CACTVS 3.385COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(Br)c5)c4F
OpenEye OEToolkits 2.0.6COc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)Br)F

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InChI

InChI 1.03InChI=1S/C21H14BrF2N7O3S/c1-34-21-14-7-11(9-25-20(14)27-28-21)17-10-31(30-26-17)19-15(23)5-6-16(18(19)24)29-35(32,33)13-4-2-3-12(22)8-13/h2-10,29H,1H3,(H,25,27,28)

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InChIKey

InChI 1.03XBRQXNKVCFFZSD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6jut:
Crystal structure of ZAK in complex with compound 6k

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