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- ChemComp-90C: 4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 90C
NameName: 4-[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

5yso

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 90C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YSO
History
Create componentNov 16, 2017
Initial releaseDec 26, 2018
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(c3ccc(O)cc3)=C(CCCO)c4ccccc4
OpenEye OEToolkits 2.0.6CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4ccc(cc4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3ccc(O)cc3)=C(/CCCO)c4ccccc4
OpenEye OEToolkits 2.0.6CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4ccc(cc4)O

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InChI

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

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InChIKey

InChI 1.03RUUIHSHMHGOGMZ-QVIHXGFCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol

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PDB entries

Showing all 1 items

PDB-5yso:
Crystal structure of Estrogen Related Receptor-3 (ERR-gamma) ligand binding domain with DN200434

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