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- ChemComp-VY0: macrocyclic inhibitor -

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Basic information

EntryDatabase: PDB chemical components / ID: VY0
NameName: macrocyclic inhibitor

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Chemical information

Composition
Formula: C17H19N7O / Number of atoms: 44 / Formula weight: 337.379 / Formal charge: 0
Others

8qlq

Type: non-polymer / PDB classification: HETAIN / Three letter code: VY0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QLQ
History
Create componentSep 20, 2023
Initial releaseNov 8, 2023
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 3.385O=C1NCCCCCNc2nc(Nc3cc1[nH]n3)c4ccccc4n2
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3nc(n2)NCCCCCNC(=O)c4cc(n[nH]4)N3

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SMILES CANONICAL

CACTVS 3.385O=C1NCCCCCNc2nc(Nc3cc1[nH]n3)c4ccccc4n2
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3nc(n2)NCCCCCNC(=O)c4cc(n[nH]4)N3

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InChI

InChI 1.06InChI=1S/C17H19N7O/c25-16-13-10-14(24-23-13)21-15-11-6-2-3-7-12(11)20-17(22-15)19-9-5-1-4-8-18-16/h2-3,6-7,10H,1,4-5,8-9H2,(H,18,25)(H3,19,20,21,22,23,24)

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InChIKey

InChI 1.06XBWKVZHZUZNMJE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8qlq:
Human MST3 (STK24) kinase in complex with macrocyclic inhibitor JA310

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