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- ChemComp-GBJ: 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: GBJ
NameName: 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol
Synonyms: glabridin

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Chemical information

Composition
Formula: C20H20O4 / Number of atoms: 44 / Formula weight: 324.37 / Formal charge: 0
Others

4n86

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GBJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N86
History
Create componentOct 24, 2013
Initial releaseFeb 19, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / KEGG_Ligand / LipidMaps / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01O4c2c1C=CC(Oc1ccc2CC(c3ccc(O)cc3O)C4)(C)C
CACTVS 3.385CC1(C)Oc2ccc3C[CH](COc3c2C=C1)c4ccc(O)cc4O
OpenEye OEToolkits 1.7.6CC1(C=Cc2c(ccc3c2OCC(C3)c4ccc(cc4O)O)O1)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c4ccc(O)cc4O
OpenEye OEToolkits 1.7.6CC1(C=Cc2c(ccc3c2OC[C@H](C3)c4ccc(cc4O)O)O1)C

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InChI

InChI 1.03InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1

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InChIKey

InChI 1.03LBQIJVLKGVZRIW-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol
OpenEye OEToolkits 1.7.64-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol

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PDB entries

Showing all 3 items

PDB-4n86:
Crystal structure of human transthyretin complexed with glabridin

PDB-4n87:
Crystal structure of V30M mutant human transthyretin complexed with glabridin

PDB-7e4c:
Crystal structure of MIF bound to compound11

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