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- ChemComp-5JJ: N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 5JJ
NameName: N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine

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Chemical information

Composition
Formula: C20H17Cl2N3 / Number of atoms: 42 / Formula weight: 370.275 / Formal charge: 0
Others

5e39
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5JJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E39
History
Create componentOct 2, 2015
Initial releaseMar 22, 2017
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

ACDLabs 12.01c1cc(N)c2c(n1)ccc(c2)N(c3c(Cl)cccc3Cl)CC#CCC
CACTVS 3.385CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)cccc3Cl
OpenEye OEToolkits 1.9.2CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(cccc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)cccc3Cl
OpenEye OEToolkits 1.9.2CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(cccc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C20H17Cl2N3/c1-2-3-4-12-25(20-16(21)6-5-7-17(20)22)14-8-9-19-15(13-14)18(23)10-11-24-19/h5-11,13H,2,12H2,1H3,(H2,23,24)

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InChIKey

InChI 1.03XBWBLXQDIZDDLL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine
OpenEye OEToolkits 1.9.2N6-[2,6-bis(chloranyl)phenyl]-N6-pent-2-ynyl-quinoline-4,6-diamine

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PDB entries

Showing all 2 items

PDB-5mvs:
Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine]

PDB-5mw3:
Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine]

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