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- ChemComp-EMV: (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: EMV
NameName: (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine

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Chemical information

Composition
Formula: C27H31NOS2 / Number of atoms: 62 / Formula weight: 449.671 / Formal charge: 0
Others

6c6p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EMV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C6P
History
Create componentJan 22, 2018
Initial releaseJan 16, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / 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

ACDLabs 12.01c2c(c1cscc1)csc2COc3cccc(c3)CN(C\C=C\C#CC(C)(C)C)CC
CACTVS 3.385CCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1
OpenEye OEToolkits 2.0.6CCN(CC=CC#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3

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SMILES CANONICAL

CACTVS 3.385CCN(C\C=C\C#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1
OpenEye OEToolkits 2.0.6CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3

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InChI

InChI 1.03InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+

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InChIKey

InChI 1.03KIRGLCXNEVICOG-SOFGYWHQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
OpenEye OEToolkits 2.0.6(~{E})-~{N}-ethyl-6,6-dimethyl-~{N}-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

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PDB entries

Showing all 1 items

PDB-6c6p:
Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598

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