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- ChemComp-3UJ: 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3UJ
NameName: 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide

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Chemical information

Composition
Formula: C36H42N6O / Number of atoms: 85 / Formula weight: 574.758 / Formal charge: 0
Others

4wuy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3UJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WUY
History
Create componentNov 4, 2014
Initial releaseApr 8, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / PubChem / 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 12.01N#Cc2cc(cc(C(=O)NCCCN1CCCC1)c2)c6ccccc6N5CCN(CCn4c3ccccc3c(c4)C)CC5
CACTVS 3.385Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=O)NCCCN5CCCC5)C#N)c6ccccc16
OpenEye OEToolkits 1.9.2Cc1cn(c2c1cccc2)CCN3CCN(CC3)c4ccccc4c5cc(cc(c5)C(=O)NCCCN6CCCC6)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=O)NCCCN5CCCC5)C#N)c6ccccc16
OpenEye OEToolkits 1.9.2Cc1cn(c2c1cccc2)CCN3CCN(CC3)c4ccccc4c5cc(cc(c5)C(=O)NCCCN6CCCC6)C#N

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InChI

InChI 1.03InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)

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InChIKey

InChI 1.03PNYRDVBFYVDJJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide
OpenEye OEToolkits 1.9.23-cyano-5-[2-[4-[2-(3-methylindol-1-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

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PDB entries

Showing all 1 items

PDB-4wuy:
Crystal Structure of Protein Lysine Methyltransferase SMYD2 in complex with LLY-507, a Cell-Active, Potent and Selective Inhibitor

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