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- ChemComp-Q98: 11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q98
NameName: 11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one

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Chemical information

Composition
Formula: C17H17N5O2 / Number of atoms: 41 / Formula weight: 323.349 / Formal charge: 0
Others

6z59

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q98 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z59
History
Create componentMay 27, 2020
Initial releaseJun 3, 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 3.385O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)C(=O)NCCOCCNc3ccn4c(c2cn4)n3

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SMILES CANONICAL

CACTVS 3.385O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)C(=O)NCCOCCNc3ccn4c(c2cn4)n3

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InChI

InChI 1.03InChI=1S/C17H17N5O2/c23-17-13-3-1-2-12(10-13)14-11-20-22-7-4-15(21-16(14)22)18-5-8-24-9-6-19-17/h1-4,7,10-11H,5-6,8-9H2,(H,18,21)(H,19,23)

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InChIKey

InChI 1.03SOQJGMPMKVQEAL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6z59:
Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816

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