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- ChemComp-Q8Q: 11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q8Q
NameName: 11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one

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Chemical information

Composition
Formula: C18H20N6O / Number of atoms: 45 / Formula weight: 336.391 / Formal charge: 0
Others

6z5d

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q8Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z5D
History
Create componentMay 26, 2020
Initial releaseJun 3, 2020
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 3.385CN1CCNC(=O)c2cccc(c2)c3cnn4C=CC(=Nc34)NCC1
OpenEye OEToolkits 2.0.7CN1CCNc2ccn3c(n2)c(cn3)-c4cccc(c4)C(=O)NCC1

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SMILES CANONICAL

CACTVS 3.385CN1CCNC(=O)c2cccc(c2)c3cnn4C=CC(=Nc34)NCC1
OpenEye OEToolkits 2.0.7CN1CCNc2ccn3c(n2)c(cn3)-c4cccc(c4)C(=O)NCC1

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InChI

InChI 1.03InChI=1S/C18H20N6O/c1-23-9-6-19-16-5-8-24-17(22-16)15(12-21-24)13-3-2-4-14(11-13)18(25)20-7-10-23/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,22)(H,20,25)

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InChIKey

InChI 1.03NSFUDDOTXLELNL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6z5d:
Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004082

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