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- ChemComp-1YL: Dihydrotanshinone I -

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Basic information

EntryDatabase: PDB chemical components / ID: 1YL
NameName: Dihydrotanshinone I
Synonyms: (1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10,11-dione
Commentantivirus*YM

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Chemical information

Composition
Formula: C18H14O3 / Number of atoms: 35 / Formula weight: 278.302 / Formal charge: 0
Others

4m0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1YL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M0E
History
Create componentAug 5, 2013
Initial releaseOct 16, 2013
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / 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 12.01O=C2c3c(C=1OCC(C=1C2=O)C)ccc4c(cccc34)C
CACTVS 3.385C[CH]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34
OpenEye OEToolkits 1.7.6Cc1cccc2c1ccc3c2C(=O)C(=O)C4=C3OCC4C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1COC2=C1C(=O)C(=O)c3c2ccc4c(C)cccc34
OpenEye OEToolkits 1.7.6Cc1cccc2c1ccc3c2C(=O)C(=O)C4=C3OC[C@@H]4C

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InChI

InChI 1.03InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1

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InChIKey

InChI 1.03HARGZZNYNSYSGJ-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10,11-dione
OpenEye OEToolkits 1.7.6(1R)-1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione

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PDB entries

Showing all 1 items

PDB-4m0e:
Structure of human acetylcholinesterase in complex with dihydrotanshinone I

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