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- ChemComp-7Y9: 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7Y9
NameName: 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

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Chemical information

Composition
Formula: C30H30N2O3 / Number of atoms: 65 / Formula weight: 466.571 / Formal charge: 0
Others

5x33

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7Y9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X33
History
Create componentFeb 9, 2017
Modify formulaApr 5, 2017
Initial releaseJan 3, 2018
External linksUniChem / ChemSpider / CompTox / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2
OpenEye OEToolkits 2.0.6CC(C)(c1ccc(cc1)O)c2ccc(cc2)OCc3cccc(c3)COc4ccc(cc4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2
OpenEye OEToolkits 2.0.6[H]/N=C(\c1ccc(cc1)OCc2cccc(c2)COc3ccc(cc3)C(C)(C)c4ccc(cc4)O)/N

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InChI

InChI 1.03InChI=1S/C30H30N2O3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(31)32/h3-18,33H,19-20H2,1-2H3,(H3,31,32)

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InChIKey

InChI 1.03MBLJFKQACMILLC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-5x33:
Leukotriene B4 receptor BLT1 in complex with BIIL260

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