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- ChemComp-KA7: N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chlor... -

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Basic information

EntryDatabase: PDB chemical components / ID: KA7
NameName: N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide

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Chemical information

Composition
Formula: C18H12ClF2N5O3S / Number of atoms: 42 / Formula weight: 451.834 / Formal charge: 0
Others

6n3o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KA7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N3O
History
Create componentNov 16, 2018
Initial releaseOct 9, 2019
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

ACDLabs 12.01c2c(c(C#Cc1cnc(N)nc1)c(F)c(c2)NS(c3cc(cnc3OC)Cl)(=O)=O)F
CACTVS 3.385COc1ncc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F
OpenEye OEToolkits 2.0.6COc1c(cc(cn1)Cl)S(=O)(=O)Nc2ccc(c(c2F)C#Cc3cnc(nc3)N)F

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SMILES CANONICAL

CACTVS 3.385COc1ncc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F
OpenEye OEToolkits 2.0.6COc1c(cc(cn1)Cl)S(=O)(=O)Nc2ccc(c(c2F)C#Cc3cnc(nc3)N)F

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InChI

InChI 1.03InChI=1S/C18H12ClF2N5O3S/c1-29-17-15(6-11(19)9-23-17)30(27,28)26-14-5-4-13(20)12(16(14)21)3-2-10-7-24-18(22)25-8-10/h4-9,26H,1H3,(H2,22,24,25)

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InChIKey

InChI 1.03JGHVXJKGYJYWOP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide
OpenEye OEToolkits 2.0.6~{N}-[3-[2-(2-azanylpyrimidin-5-yl)ethynyl]-2,4-bis(fluoranyl)phenyl]-5-chloranyl-2-methoxy-pyridine-3-sulfonamide

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PDB entries

Showing all 1 items

PDB-6n3o:
Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents

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