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- ChemComp-QDT: 2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran... -

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Basic information

EntryDatabase: PDB chemical components / ID: QDT
NameName: 2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate

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Chemical information

Composition
Formula: C23H23N3O5 / Number of atoms: 54 / Formula weight: 421.446 / Formal charge: 0
Others

6zba

Type: non-polymer / PDB classification: HETAIN / Three letter code: QDT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZBA
History
Create componentJun 8, 2020
Initial releaseSep 23, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(n2nc(nc12)C3(CC3)C(=O)OCC(C)C)c4ccc5C(=O)OCc5c4
OpenEye OEToolkits 2.0.7CC(C)COC(=O)C1(CC1)c2nc3c(ccc(n3n2)c4ccc5c(c4)COC5=O)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(n2nc(nc12)C3(CC3)C(=O)OCC(C)C)c4ccc5C(=O)OCc5c4
OpenEye OEToolkits 2.0.7CC(C)COC(=O)C1(CC1)c2nc3c(ccc(n3n2)c4ccc5c(c4)COC5=O)OC

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InChI

InChI 1.03InChI=1S/C23H23N3O5/c1-13(2)11-31-22(28)23(8-9-23)21-24-19-18(29-3)7-6-17(26(19)25-21)14-4-5-16-15(10-14)12-30-20(16)27/h4-7,10,13H,8-9,11-12H2,1-3H3

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InChIKey

InChI 1.03LUUUHUYQTLUIDG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zba:
Crystal structure of PDE4D2 in complex with inhibitor LEO39652

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