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- ChemComp-FZB: 3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: FZB
NameName: 3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1H)-one

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Chemical information

Composition
Formula: C17H22N4O / Number of atoms: 44 / Formula weight: 298.383 / Formal charge: 0
Others

6hdn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FZB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HDN
History
Create componentAug 19, 2018
Initial releaseSep 26, 2018
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

CACTVS 3.385CN1[CH]2CC[CH]1C[CH](C2)Nc3nccc4C=C(C)C(=O)Nc34
OpenEye OEToolkits 2.0.6CC1=Cc2ccnc(c2NC1=O)NC3CC4CCC(C3)N4C

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SMILES CANONICAL

CACTVS 3.385CN1[C@@H]2CC[C@H]1C[C@@H](C2)Nc3nccc4C=C(C)C(=O)Nc34
OpenEye OEToolkits 2.0.6CC1=Cc2ccnc(c2NC1=O)NC3C[C@H]4CC[C@@H](C3)N4C

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InChI

InChI 1.03InChI=1S/C17H22N4O/c1-10-7-11-5-6-18-16(15(11)20-17(10)22)19-12-8-13-3-4-14(9-12)21(13)2/h5-7,12-14H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,22)/t12-,13-,14+

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InChIKey

InChI 1.03HBGWEOSHQILMON-ZSOGYDGISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-methyl-8-[[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1~{H}-1,7-naphthyridin-2-one

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PDB entries

Showing all 1 items

PDB-6hdn:
Crystal structure of human ATAD2 bromodomain in complex with 3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1H)-one

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