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- ChemComp-1GF: (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1GF
NameName: (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

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Chemical information

Composition
Formula: C35H33FO8 / Number of atoms: 77 / Formula weight: 600.63 / Formal charge: 0
Others

7f2m

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1GF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F2M
History
Create componentJun 21, 2021
Initial releaseOct 20, 2021
External linksUniChem / ChemSpider / ChEMBL / 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(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O
OpenEye OEToolkits 2.0.7CC(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5c(c(c4C2=O)OCC=CC(=O)O)C=CC(O5)(C)C)C

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SMILES CANONICAL

CACTVS 3.385COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OC\C=C/C(O)=O
OpenEye OEToolkits 2.0.7CC(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5c(c(c4C2=O)OC/C=C\C(=O)O)C=CC(O5)(C)C)C

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InChI

InChI 1.03InChI=1S/C35H33FO8/c1-20(2)8-13-24-30-26(18-28(33(24)40-5)42-19-21-9-11-22(36)12-10-21)43-27-17-25-23(14-15-35(3,4)44-25)34(31(27)32(30)39)41-16-6-7-29(37)38/h6-12,14-15,17-18H,13,16,19H2,1-5H3,(H,37,38)/b7-6-

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InChIKey

InChI 1.03OVSHRJGAYOZGQR-SREVYHEPSA-N

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PDB entries

Showing all 1 items

PDB-7f2m:
Crystal structure of PDE4D catalytic domain complexed with compound 18d

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