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- ChemComp-9S6: 3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9S6
NameName: 3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol

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Chemical information

Composition
Formula: C30H36N2O2 / Number of atoms: 70 / Formula weight: 456.619 / Formal charge: 0
Others

6a6k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9S6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A6K
History
Create componentJul 5, 2018
Modify formulaAug 18, 2018
Initial releaseApr 10, 2019
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 3.385CC(C)N1CCN(CC1)c2ccc(cc2)C(c3cccc(O)c3)=C(CCCO)c4ccccc4
OpenEye OEToolkits 2.0.6CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4cccc(c4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3cccc(O)c3)=C(/CCCO)c4ccccc4
OpenEye OEToolkits 2.0.6CC(C)N1CCN(CC1)c2ccc(cc2)/C(=C(/CCCO)\c3ccccc3)/c4cccc(c4)O

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InChI

InChI 1.03InChI=1S/C30H36N2O2/c1-23(2)31-17-19-32(20-18-31)27-15-13-25(14-16-27)30(26-10-6-11-28(34)22-26)29(12-7-21-33)24-8-4-3-5-9-24/h3-6,8-11,13-16,22-23,33-34H,7,12,17-21H2,1-2H3/b30-29+

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InChIKey

InChI 1.03MVDJTCFLEZIJEJ-QVIHXGFCSA-N

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PDB entries

Showing all 1 items

PDB-6a6k:
Crystal structure of Estrogen-related Receptor-3 (ERR-gamma) ligand binding domain with DN201000

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