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- ChemComp-FIJ: 4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: FIJ
NameName: 4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{H}-chromen-2-yl]benzene-1,3-diol

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Chemical information

Composition
Formula: C18H18Cl2O4 / Number of atoms: 42 / Formula weight: 369.239 / Formal charge: 0
Others

5f8p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FIJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F8P
History
Create componentDec 14, 2015
Initial releaseDec 14, 2016
External linksUniChem / ChemSpider / 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 3.385CC1(C)C[C](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 2.0.4CC1(CC(Oc2c1cc(c(c2)O)Cl)(C)c3cc(c(cc3O)O)Cl)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)C[C@](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 2.0.4C[C@]1(CC(c2cc(c(cc2O1)O)Cl)(C)C)c3cc(c(cc3O)O)Cl

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InChI

InChI 1.03InChI=1S/C18H18Cl2O4/c1-17(2)8-18(3,9-4-11(19)14(22)6-13(9)21)24-16-7-15(23)12(20)5-10(16)17/h4-7,21-23H,8H2,1-3H3/t18-/m0/s1

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InChIKey

InChI 1.03VSHLILKLIDPGCI-SFHVURJKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.44-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{H}-chromen-2-yl]benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-5f8p:
A Novel Inhibitor of the Obesity-Related Protein FTO

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