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- ChemComp-K6K: 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: K6K
NameName: 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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Chemical information

Composition
Formula: C26H30N10O3 / Number of atoms: 69 / Formula weight: 530.582 / Formal charge: 0
Others

5ad3

Type: non-polymer / PDB classification: HETAIN / Three letter code: K6K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AD3
History
Create componentAug 19, 2015
Initial releaseSep 28, 2016
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 3.385COc1nnc2ccc(nn12)N(C)CCOc3ccc(cc3)C4CCN(CC4)c5ccc6nnc(OC)n6n5
OpenEye OEToolkits 1.7.6CN(CCOc1ccc(cc1)C2CCN(CC2)c3ccc4nnc(n4n3)OC)c5ccc6nnc(n6n5)OC

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SMILES CANONICAL

CACTVS 3.385COc1nnc2ccc(nn12)N(C)CCOc3ccc(cc3)C4CCN(CC4)c5ccc6nnc(OC)n6n5
OpenEye OEToolkits 1.7.6CN(CCOc1ccc(cc1)C2CCN(CC2)c3ccc4nnc(n4n3)OC)c5ccc6nnc(n6n5)OC

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InChI

InChI 1.03InChI=1S/C26H30N10O3/c1-33(23-10-8-21-27-29-25(37-2)35(21)31-23)16-17-39-20-6-4-18(5-7-20)19-12-14-34(15-13-19)24-11-9-22-28-30-26(38-3)36(22)32-24/h4-11,19H,12-17H2,1-3H3

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InChIKey

InChI 1.03LQHDIGAYVSAVRJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.63-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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PDB entries

Showing all 1 items

PDB-5ad3:
Bivalent binding to BET bromodomains

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