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- ChemComp-85Z: (E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: 85Z
NameName: (E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid

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Chemical information

Composition
Formula: C26H19FO5 / Number of atoms: 51 / Formula weight: 430.424 / Formal charge: 0
Others

5ak2

Type: non-polymer / PDB classification: HETAIN / Three letter code: 85Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AK2
History
Create componentFeb 27, 2015
Initial releaseApr 22, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 3.385Cc1cc(F)ccc1C2=C(Cc3ccc(C=CC(O)=O)cc3)c4ccc(O)cc4OC2=O
OpenEye OEToolkits 1.7.6Cc1cc(ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)C=CC(=O)O)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc(F)ccc1C2=C(Cc3ccc(\C=C\C(O)=O)cc3)c4ccc(O)cc4OC2=O
OpenEye OEToolkits 1.7.6Cc1cc(ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)/C=C/C(=O)O)F

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InChI

InChI 1.03InChI=1S/C26H19FO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+

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InChIKey

InChI 1.03OESYVSZPQCBFQS-IZZDOVSWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-5ak2:
Oxyphenylpropenoic acids as Oral Selective Estrogen Receptor Down- Regulators.

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