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- ChemComp-AWI: 9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en... -

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Basic information

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

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Chemical information

Composition
Formula: C34H35NO6 / Number of atoms: 76 / Formula weight: 553.645 / Formal charge: 0
Others

7xab

Type: non-polymer / PDB classification: HETAIN / Three letter code: AWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XAB
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(OCC2CC2)cc3Oc4cc5OC(C)(C)C=Cc5c(OCc6ccncc6)c4C(=O)c3c1CC=C(C)C
OpenEye OEToolkits 2.0.7CC(=CCc1c2c(cc(c1OC)OCC3CC3)Oc4cc5c(c(c4C2=O)OCc6ccncc6)C=CC(O5)(C)C)C

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SMILES CANONICAL

CACTVS 3.385COc1c(OCC2CC2)cc3Oc4cc5OC(C)(C)C=Cc5c(OCc6ccncc6)c4C(=O)c3c1CC=C(C)C
OpenEye OEToolkits 2.0.7CC(=CCc1c2c(cc(c1OC)OCC3CC3)Oc4cc5c(c(c4C2=O)OCc6ccncc6)C=CC(O5)(C)C)C

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InChI

InChI 1.03InChI=1S/C34H35NO6/c1-20(2)6-9-24-29-26(17-28(32(24)37-5)38-18-21-7-8-21)40-27-16-25-23(10-13-34(3,4)41-25)33(30(27)31(29)36)39-19-22-11-14-35-15-12-22/h6,10-17,21H,7-9,18-19H2,1-5H3

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InChIKey

InChI 1.03ZMZGFAGXALOLIK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xab:
Crystal structure of PDE4D catalytic domain complexed with compound 22d

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