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- ChemComp-DES: DIETHYLSTILBESTROL -

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Basic information

EntryDatabase: PDB chemical components / ID: DES
NameName: diethylstilbestrol

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Chemical information

Composition
Formula: C18H20O2 / Number of atoms: 40 / Formula weight: 268.35 / Formal charge: 0
Others

3erd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DES / Model coordinates PDB-ID: 3ERD
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2
CACTVS 3.341CCC(c1ccc(O)cc1)=C(CC)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0CCC(=C(CC)c1ccc(cc1)O)c2ccc(cc2)O

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SMILES CANONICAL

CACTVS 3.341CC\C(c1ccc(O)cc1)=C(CC)/c2ccc(O)cc2
OpenEye OEToolkits 1.5.0CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O

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InChI

InChI 1.03InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

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InChIKey

InChI 1.03RGLYKWWBQGJZGM-ISLYRVAYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044,4'-(3E)-hex-3-ene-3,4-diyldiphenol
OpenEye OEToolkits 1.5.04-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

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PDB entries

Showing all 5 items

PDB-1s9p:
crystal structure of the ligand-binding domain of the estrogen-related receptor gamma in complex with diethylstilbestrol

PDB-1tt6:
The orthorhombic crystal structure of transthyretin in complex with diethylstilbestrol

PDB-1tz8:
The monoclinic crystal structure of transthyretin in complex with diethylstilbestrol

PDB-3erd:
HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH DIETHYLSTILBESTROL AND A GLUCOCORTICOID RECEPTOR INTERACTING PROTEIN 1 NR BOX II PEPTIDE

PDB-4zn7:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with Diethylstilbestrol

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