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- ChemComp-5GN: N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5GN
NameName: N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide

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Chemical information

Composition
Formula: C22H19BrN4OS2 / Number of atoms: 49 / Formula weight: 499.446 / Formal charge: 0
Others

5dy4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5GN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DY4
History
Create componentSep 24, 2015
Initial releaseJan 13, 2016
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 12.01c4c1c(cccc1Cc2cnc(s2)NC(=O)CSc3nc(cc(n3)C)C)ccc4Br
CACTVS 3.385Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc4ccc(Br)cc34)cn2)n1
OpenEye OEToolkits 1.9.2Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc4c3cc(cc4)Br)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc4ccc(Br)cc34)cn2)n1
OpenEye OEToolkits 1.9.2Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc4c3cc(cc4)Br)C

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InChI

InChI 1.03InChI=1S/C22H19BrN4OS2/c1-13-8-14(2)26-22(25-13)29-12-20(28)27-21-24-11-18(30-21)9-16-5-3-4-15-6-7-17(23)10-19(15)16/h3-8,10-11H,9,12H2,1-2H3,(H,24,27,28)

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InChIKey

InChI 1.03YKVBPTQPNLFGIG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[(7-bromonaphthalen-1-yl)methyl]-1,3-thiazol-2-yl}-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
OpenEye OEToolkits 1.9.2N-[5-[(7-bromanylnaphthalen-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-ethanamide

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PDB entries

Showing all 1 items

PDB-5dy4:
Crystal structure of human Sirt2 in complex with a brominated 2nd generation SirReal inhibitor and NAD+

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