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- ChemComp-YEJ: 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: YEJ
NameName: 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one

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Chemical information

Composition
Formula: C20H28N4O4S / Number of atoms: 57 / Formula weight: 420.526 / Formal charge: 0
Others

5a82

Type: non-polymer / PDB classification: HETAIN / Three letter code: YEJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A82
History
Create componentJul 11, 2015
Initial releaseAug 12, 2015
External linksUniChem / ChemSpider / GtoPharmacology / 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

CACTVS 3.385CC1=Cc2ccnc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c2NC1=O
OpenEye OEToolkits 1.7.6CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3OCC4CCS(=O)(=O)CC4

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SMILES CANONICAL

CACTVS 3.385CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c2NC1=O
OpenEye OEToolkits 1.7.6CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCNC[C@H]3OCC4CCS(=O)(=O)CC4

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InChI

InChI 1.03InChI=1S/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/m1/s1

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InChIKey

InChI 1.03IMRGYBMGTASFSC-IAGOWNOFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.68-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one

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PDB entries

Showing all 1 items

PDB-5a82:
Crystal structure of human ATAD2 bromodomain in complex with 4-(3R,4R) -4-(3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)aminopiperidin-3- yloxymethyl)-1-thiane-1,1-dione

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