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- ChemComp-Q8T: 11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q8T
NameName: 11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one

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Chemical information

Composition
Formula: C25H34N8O2 / Number of atoms: 69 / Formula weight: 478.59 / Formal charge: 0
Others

6z52

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q8T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z52
History
Create componentMay 26, 2020
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCCN(C)C(=O)COc2c3)c45
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc3cc2OCC(=O)N(CCCN(Cc4c[nH]c5c4c(ncn5)N3)C)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCCN(C)C(=O)COc2c3)c45
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc3cc2OCC(=O)N(CCCN(Cc4c[nH]c5c4c(ncn5)N3)C)C

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InChI

InChI 1.03InChI=1S/C25H34N8O2/c1-30-9-11-33(12-10-30)20-6-5-19-13-21(20)35-16-22(34)32(3)8-4-7-31(2)15-18-14-26-24-23(18)25(29-19)28-17-27-24/h5-6,13-14,17H,4,7-12,15-16H2,1-3H3,(H2,26,27,28,29)

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InChIKey

InChI 1.03SOJXCMRVYOLJEH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6z52:
Crystal structure of CLK3 in complex with macrocycle ODS2003136

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