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- ChemComp-AQL: 8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: AQL
NameName: 8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one

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Chemical information

Composition
Formula: C30H29NO6 / Number of atoms: 66 / Formula weight: 499.554 / Formal charge: 0
Others

7xaa

Type: non-polymer / PDB classification: HETAIN / Three letter code: AQL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XAA
History
Create componentMar 25, 2022
Initial releaseFeb 22, 2023
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 3.385COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccncc5)c3C(=O)c2c1CC=C(C)C
OpenEye OEToolkits 2.0.7CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OCc5ccncc5)C=CC(O4)(C)C)C

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SMILES CANONICAL

CACTVS 3.385COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccncc5)c3C(=O)c2c1CC=C(C)C
OpenEye OEToolkits 2.0.7CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OCc5ccncc5)C=CC(O4)(C)C)C

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InChI

InChI 1.03InChI=1S/C30H29NO6/c1-17(2)6-7-20-25-23(14-21(32)28(20)34-5)36-24-15-22-19(8-11-30(3,4)37-22)29(26(24)27(25)33)35-16-18-9-12-31-13-10-18/h6,8-15,32H,7,16H2,1-5H3

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InChIKey

InChI 1.03REKLCXXJHWMMFP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xaa:
Crystal structure of PDE4D catalytic domain complexed with compound 21d

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