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- ChemComp-Q7H: 11,15-Dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q7H
NameName: 11,15-Dimethyl-6-(oxan-4-yloxy)-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: C25H30N6O4 / Number of atoms: 65 / Formula weight: 478.544 / Formal charge: 0
Others

6z54

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q7H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z54
History
Create componentMay 26, 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 3.385CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2O[CH]5CCOC=C5
OpenEye OEToolkits 2.0.7CN1CCCN(C(=O)COc2cc(ccc2OC3CCOC=C3)Nc4c5c(c[nH]c5ncn4)C1)C

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SMILES CANONICAL

CACTVS 3.385CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2O[C@H]5CCOC=C5
OpenEye OEToolkits 2.0.7CN1CCCN(C(=O)COc2cc(ccc2O[C@H]3CCOC=C3)Nc4c5c(c[nH]c5ncn4)C1)C

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InChI

InChI 1.03InChI=1S/C25H30N6O4/c1-30-8-3-9-31(2)22(32)15-34-21-12-18(4-5-20(21)35-19-6-10-33-11-7-19)29-25-23-17(14-30)13-26-24(23)27-16-28-25/h4-6,10,12-13,16,19H,3,7-9,11,14-15H2,1-2H3,(H2,26,27,28,29)/t19-/m1/s1

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InChIKey

InChI 1.03HPBBITAJZLZSRK-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-6z54:
Crystal structure of CLK3 in complex with macrocycle ODS2003178

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