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- ChemComp-0K0: 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0K0
NameName: 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C18H24N6O3S / Number of atoms: 52 / Formula weight: 404.487 / Formal charge: 0
Others

4dfl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0K0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DFL
History
Create componentJan 27, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

ACDLabs 12.01O=S(=O)(Nc1cccc(c1)c3nc(C(=O)NCC2CCNCC2)c(nc3)N)C
CACTVS 3.370C[S](=O)(=O)Nc1cccc(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3
OpenEye OEToolkits 1.7.6CS(=O)(=O)Nc1cccc(c1)c2cnc(c(n2)C(=O)NCC3CCNCC3)N

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SMILES CANONICAL

CACTVS 3.370C[S](=O)(=O)Nc1cccc(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3
OpenEye OEToolkits 1.7.6CS(=O)(=O)Nc1cccc(c1)c2cnc(c(n2)C(=O)NCC3CCNCC3)N

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InChI

InChI 1.03InChI=1S/C18H24N6O3S/c1-28(26,27)24-14-4-2-3-13(9-14)15-11-21-17(19)16(23-15)18(25)22-10-12-5-7-20-8-6-12/h2-4,9,11-12,20,24H,5-8,10H2,1H3,(H2,19,21)(H,22,25)

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InChIKey

InChI 1.03UCJDFWBCXROCMH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide
OpenEye OEToolkits 1.7.63-azanyl-6-[3-(methylsulfonylamino)phenyl]-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4dfl:
Crystal structure of spleen tyrosine kinase complexed with a sulfonamidopyrazine piperidine inhibitor

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