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- ChemComp-ETC: (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: ETC
NameName: (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol

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Chemical information

Composition
Formula: C22H24O2 / Number of atoms: 48 / Formula weight: 320.425 / Formal charge: 0
Others

1l2i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ETC / Model coordinates PDB-ID: 1L2I
History
Create componentFeb 26, 2002
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 10.04Oc4cc3c(C2=C(c1ccc(O)cc1CC2CC)C(CC)C3)cc4
CACTVS 3.341CC[CH]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[CH]3CC
OpenEye OEToolkits 1.5.0CCC1Cc2cc(ccc2C3=C1c4ccc(cc4CC3CC)O)O

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SMILES CANONICAL

CACTVS 3.341CC[C@@H]1Cc2cc(O)ccc2C3=C1c4ccc(O)cc4C[C@H]3CC
OpenEye OEToolkits 1.5.0CC[C@@H]1Cc2cc(ccc2C3=C1c4ccc(cc4C[C@H]3CC)O)O

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InChI

InChI 1.03InChI=1S/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1

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InChIKey

InChI 1.03MASYAWHPJCQLSW-ZIAGYGMSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R,11R)-5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
OpenEye OEToolkits 1.5.0(5R,11R)-5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol

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PDB entries

Showing all 2 items

PDB-1l2i:
Human Estrogen Receptor alpha Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a Glucocorticoid Receptor Interacting Protein 1 NR box II Peptide

PDB-1l2j:
Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol

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