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- ChemComp-WPI: 1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane -

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Basic information

EntryDatabase: PDB chemical components / ID: WPI
NameName: 1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane

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Chemical information

Composition
Formula: C33H48N2O6 / Number of atoms: 89 / Formula weight: 568.744 / Formal charge: 0
Others

4eu2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WPI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EU2
History
Create componentMay 2, 2012
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / ChemicalBook / 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 12.01O(c1cc(cc(OC)c1OC)\C=C/CCCN3CCCN(CCC\C=C\c2cc(OC)c(OC)c(OC)c2)CC3)C
CACTVS 3.370COc1cc(C=CCCCN2CCCN(CCCC=Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCCC=Cc3cc(c(c(c3)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.370COc1cc(\C=C\CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)C=CCCCN2CCCN(CC2)CCC/C=C/c3cc(c(c(c3)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h9-10,14-15,22-25H,7-8,11-13,16-21H2,1-6H3/b14-9+,15-10+

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InChIKey

InChI 1.03JXXCDAKRSXICGM-AOEKMSOUSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
OpenEye OEToolkits 1.7.64-[5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1-[(E)-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1,4-diazepane

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PDB entries

Showing all 1 items

PDB-4eu2:
Crystal structure of 20s proteasome with novel inhibitor K-7174

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