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- ChemComp-2I9: (~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2I9
NameName: (~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide

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Chemical information

Composition
Formula: C28H28N2O5S / Number of atoms: 64 / Formula weight: 504.597 / Formal charge: 0
Others

7wnv

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2I9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WNV
History
Create componentJan 27, 2022
Initial releaseJan 25, 2023
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

CACTVS 3.385CN(C)C(=O)C=CCNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
OpenEye OEToolkits 2.0.7CN(C)C(=O)C=CCNCCOc1ccc(cc1)Oc2c3ccc(cc3sc2c4ccc(cc4)O)O

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)\C=C/CNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
OpenEye OEToolkits 2.0.7CN(C)C(=O)/C=C\CNCCOc1ccc(cc1)Oc2c3ccc(cc3sc2c4ccc(cc4)O)O

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InChI

InChI 1.03InChI=1S/C28H28N2O5S/c1-30(2)26(33)4-3-15-29-16-17-34-22-10-12-23(13-11-22)35-27-24-14-9-21(32)18-25(24)36-28(27)19-5-7-20(31)8-6-19/h3-14,18,29,31-32H,15-17H2,1-2H3/b4-3-

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InChIKey

InChI 1.03NDTWSGVXBKXSCE-ARJAWSKDSA-N

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PDB entries

Showing all 1 items

PDB-7wnv:
Crystal structure of mutant estrogen receptor alpha Y537S in complex with CO9

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