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- ChemComp-0X8: (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0X8
NameName: (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

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Chemical information

Composition
Formula: C28H28O8 / Number of atoms: 64 / Formula weight: 492.517 / Formal charge: 0
Others

7f2k

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0X8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F2K
History
Create componentJun 17, 2021
Initial releaseOct 20, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 3.385COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCC=CC(O)=O)c3C(=O)c2c1CC=C(C)C
OpenEye OEToolkits 2.0.7CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OCC=CC(=O)O)C=CC(O4)(C)C)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C28H28O8/c1-15(2)8-9-17-23-20(13-18(29)26(17)33-5)35-21-14-19-16(10-11-28(3,4)36-19)27(24(21)25(23)32)34-12-6-7-22(30)31/h6-8,10-11,13-14,29H,9,12H2,1-5H3,(H,30,31)/b7-6+

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InChIKey

InChI 1.03MNXWRBYYPDGMTA-VOTSOKGWSA-N

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PDB entries

Showing all 1 items

PDB-7f2k:
Crystal structure of PDE4D catalytic domain complexed with compound 17a

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