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- ChemComp-X52: N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}... -

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Basic information

EntryDatabase: PDB chemical components / ID: X52
NameName: N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide

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Chemical information

Composition
Formula: C22H28N6O2S2 / Number of atoms: 60 / Formula weight: 472.627 / Formal charge: 0
Others

6x9j

Type: non-polymer / PDB classification: HETAIN / Three letter code: X52 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X9J
History
Create componentJun 3, 2020
Initial releaseJul 7, 2021
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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 12.01CCc1c(C#N)c(N(CCNC)C)nc(c1C#N)SCc2ccc(cc2)N(C)S(C)(=O)=O
CACTVS 3.385CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=O)C)N(C)CCNC)C#N

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SMILES CANONICAL

CACTVS 3.385CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N
OpenEye OEToolkits 2.0.7CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=O)C)N(C)CCNC)C#N

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InChI

InChI 1.03InChI=1S/C22H28N6O2S2/c1-6-18-19(13-23)21(27(3)12-11-25-2)26-22(20(18)14-24)31-15-16-7-9-17(10-8-16)28(4)32(5,29)30/h7-10,25H,6,11-12,15H2,1-5H3

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InChIKey

InChI 1.03GQHBHKILJGTNGL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide
OpenEye OEToolkits 2.0.7~{N}-[4-[[3,5-dicyano-4-ethyl-6-[methyl-[2-(methylamino)ethyl]amino]pyridin-2-yl]sulfanylmethyl]phenyl]-~{N}-methyl-methanesulfonamide

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PDB entries

Showing all 1 items

PDB-6x9j:
Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830052

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