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- ChemComp-E2U: 2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)ethyl]piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: E2U
NameName: 2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)ethyl]piperidin-1-yl]ethanamine

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Chemical information

Composition
Formula: C20H25ClN4O / Number of atoms: 51 / Formula weight: 372.892 / Formal charge: 0
Others

6l16

Type: non-polymer / PDB classification: HETAIN / Three letter code: E2U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L16
History
Create componentOct 2, 2019
Initial releaseMay 27, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385NCCN1CCC(CC1)CCN2c3ccncc3Oc4ccc(Cl)cc24
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)N(c3ccncc3O2)CCC4CCN(CC4)CCN

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SMILES CANONICAL

CACTVS 3.385NCCN1CCC(CC1)CCN2c3ccncc3Oc4ccc(Cl)cc24
OpenEye OEToolkits 2.0.7c1cc2c(cc1Cl)N(c3ccncc3O2)CCC4CCN(CC4)CCN

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InChI

InChI 1.03InChI=1S/C20H25ClN4O/c21-16-1-2-19-18(13-16)25(17-3-8-23-14-20(17)26-19)11-6-15-4-9-24(10-5-15)12-7-22/h1-3,8,13-15H,4-7,9-12,22H2

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InChIKey

InChI 1.03JTIZNTMOQMLDDF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6l16:
Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives

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