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- ChemComp-7QI: 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 7QI
NameName: 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile

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Chemical information

Composition
Formula: C17H17N3O / Number of atoms: 38 / Formula weight: 279.336 / Formal charge: 0
Others

7pid

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7QI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PID
History
Create componentAug 19, 2021
Initial releaseSep 21, 2022
Modify formulaMay 15, 2023
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 3.385Nc1ccc(cc1C#N)c2cccc(c2)[CH]3COCCN3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C2COCCN2)c3ccc(c(c3)C#N)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc(cc1C#N)c2cccc(c2)[C@@H]3COCCN3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)[C@@H]2COCCN2)c3ccc(c(c3)C#N)N

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InChI

InChI 1.06InChI=1S/C17H17N3O/c18-10-15-9-13(4-5-16(15)19)12-2-1-3-14(8-12)17-11-21-7-6-20-17/h1-5,8-9,17,20H,6-7,11,19H2/t17-/m0/s1

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InChIKey

InChI 1.06RZHAJCGWKKXEGM-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-7pid:
Protein kinase A catalytic subunit in complex with PKI5-24 and EN060

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