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- ChemComp-Q8W: 10-(2-morpholin-4-ylethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q8W
NameName: 10-(2-morpholin-4-ylethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene

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Chemical information

Composition
Formula: C22H26N6O2 / Number of atoms: 56 / Formula weight: 406.481 / Formal charge: 0
Others

6z57

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q8W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z57
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 3.385C1CN(CCN2CCOCC2)C=COc3cccc(c3)c4cnn5C=CC(=Nc45)N1
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)OC=CN(CCNc3ccn4c(c2cn4)n3)CCN5CCOCC5

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SMILES CANONICAL

CACTVS 3.385C1CN(CCN2CCOCC2)/C=C/Oc3cccc(c3)c4cnn5C=CC(=Nc45)N1
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)O/C=C/N(CCNc3ccn4c(c2cn4)n3)CCN5CCOCC5

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InChI

InChI 1.03InChI=1S/C22H26N6O2/c1-2-18-16-19(3-1)30-15-12-26(8-9-27-10-13-29-14-11-27)7-5-23-21-4-6-28-22(25-21)20(18)17-24-28/h1-4,6,12,15-17H,5,7-11,13-14H2,(H,23,25)/b15-12+

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InChIKey

InChI 1.03BNIVJTOABGYPDF-NTCAYCPXSA-N

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PDB entries

Showing all 1 items

PDB-6z57:
Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004078

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