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- ChemComp-Q8K: 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracy... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q8K
NameName: 11-cyclopropyl-14-(2-hydroxyethyl)-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: C22H24N6O2 / Number of atoms: 54 / Formula weight: 404.465 / Formal charge: 0
Others

6z5e

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q8K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z5E
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 3.385OCCN1C=CN(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)C(=O)NCCN(C=CN(c3ccn4c(c2cn4)n3)CCO)C5CC5

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SMILES CANONICAL

CACTVS 3.385OCCN1/C=C/N(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)C(=O)NCCN(/C=C/N(c3ccn4c(c2cn4)n3)CCO)C5CC5

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InChI

InChI 1.03InChI=1S/C22H24N6O2/c29-13-12-27-11-10-26(18-4-5-18)9-7-23-22(30)17-3-1-2-16(14-17)19-15-24-28-8-6-20(27)25-21(19)28/h1-3,6,8,10-11,14-15,18,29H,4-5,7,9,12-13H2,(H,23,30)/b11-10+

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InChIKey

InChI 1.03KDPZCAWIEDVXCS-ZHACJKMWSA-N

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PDB entries

Showing all 1 items

PDB-6z5e:
Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004093

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