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- ChemComp-7QL: 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 7QL
NameName: 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile

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Chemical information

Composition
Formula: C19H21N3O / Number of atoms: 44 / Formula weight: 307.39 / Formal charge: 0
Others

7pif

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7QL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PIF
History
Create componentAug 19, 2021
Initial releaseSep 21, 2022
Modify formulaMay 15, 2023
External linksUniChem / ChemSpider / ChEMBL / 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 3.385NCC1(CCOCC1)c2cccc(c2)c3ccc(N)c(c3)C#N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C2(CCOCC2)CN)c3ccc(c(c3)C#N)N

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SMILES CANONICAL

CACTVS 3.385NCC1(CCOCC1)c2cccc(c2)c3ccc(N)c(c3)C#N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C2(CCOCC2)CN)c3ccc(c(c3)C#N)N

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InChI

InChI 1.06InChI=1S/C19H21N3O/c20-12-16-10-15(4-5-18(16)22)14-2-1-3-17(11-14)19(13-21)6-8-23-9-7-19/h1-5,10-11H,6-9,13,21-22H2

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InChIKey

InChI 1.06BUTIEFAPHPBHTK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pif:
Protein kinase A catalytic subunit in complex with PKI5-24 and EN086

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