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- ChemComp-QXT: 1-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: QXT
NameName: 1-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-3,3-diethyl-azetidine-2,4-dione

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Chemical information

Composition
Formula: C24H26N2O4 / Number of atoms: 56 / Formula weight: 406.474 / Formal charge: 0
Others

7a3g

Type: non-polymer / PDB classification: HETAIN / Three letter code: QXT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A3G
History
Create componentAug 19, 2020
Initial releaseJun 30, 2021
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 3.385CCC1(CC)C(=O)N(C1=O)c2cccc(CN3CCc4cc5OCOc5cc4C3)c2
OpenEye OEToolkits 2.0.7CCC1(C(=O)N(C1=O)c2cccc(c2)CN3CCc4cc5c(cc4C3)OCO5)CC

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SMILES CANONICAL

CACTVS 3.385CCC1(CC)C(=O)N(C1=O)c2cccc(CN3CCc4cc5OCOc5cc4C3)c2
OpenEye OEToolkits 2.0.7CCC1(C(=O)N(C1=O)c2cccc(c2)CN3CCc4cc5c(cc4C3)OCO5)CC

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InChI

InChI 1.03InChI=1S/C24H26N2O4/c1-3-24(4-2)22(27)26(23(24)28)19-7-5-6-16(10-19)13-25-9-8-17-11-20-21(30-15-29-20)12-18(17)14-25/h5-7,10-12H,3-4,8-9,13-15H2,1-2H3

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InChIKey

InChI 1.03MFVPPSBYBIAVQH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7a3g:
Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, 91

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