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- ChemComp-ZIG: 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZIG
NameName: 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide

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Chemical information

Composition
Formula: C25H17F2N5O3S / Number of atoms: 53 / Formula weight: 505.496 / Formal charge: 0
Others

3l08

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZIG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L08
History
Create componentDec 10, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / 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

CACTVS 3.352COc1ncc(cc1N[S](=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3
OpenEye OEToolkits 1.7.0COc1c(cc(cn1)c2ccc3c(c2)c(ccn3)c4ccnnc4)NS(=O)(=O)c5ccc(cc5F)F

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SMILES CANONICAL

CACTVS 3.352COc1ncc(cc1N[S](=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3
OpenEye OEToolkits 1.7.0COc1c(cc(cn1)c2ccc3c(c2)c(ccn3)c4ccnnc4)NS(=O)(=O)c5ccc(cc5F)F

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InChI

InChI 1.03InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3

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InChIKey

InChI 1.03CGBJSGAELGCMKE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.12,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-3l08:
Structure of Pi3K gamma with a potent inhibitor: GSK2126458

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