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- ChemComp-6TL: 5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TL
NameName: 5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
Synonyms: AZ506

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Chemical information

Composition
Formula: C33H40N6O / Number of atoms: 80 / Formula weight: 536.71 / Formal charge: 0
Others

5kjn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KJN
History
Create componentJun 21, 2016
Initial releaseDec 7, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385O=C(NCCCN1CCCC1)c2cncc(c2)c3ccccc3N4CCN(CC4)CCc5c[nH]c6ccccc56
OpenEye OEToolkits 2.0.5c1ccc2c(c1)c(c[nH]2)CCN3CCN(CC3)c4ccccc4c5cc(cnc5)C(=O)NCCCN6CCCC6

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SMILES CANONICAL

CACTVS 3.385O=C(NCCCN1CCCC1)c2cncc(c2)c3ccccc3N4CCN(CC4)CCc5c[nH]c6ccccc56
OpenEye OEToolkits 2.0.5c1ccc2c(c1)c(c[nH]2)CCN3CCN(CC3)c4ccccc4c5cc(cnc5)C(=O)NCCCN6CCCC6

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InChI

InChI 1.03InChI=1S/C33H40N6O/c40-33(35-13-7-16-37-14-5-6-15-37)28-22-27(23-34-24-28)30-9-2-4-11-32(30)39-20-18-38(19-21-39)17-12-26-25-36-31-10-3-1-8-29(26)31/h1-4,8-11,22-25,36H,5-7,12-21H2,(H,35,40)

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InChIKey

InChI 1.03VCPDGNYFXJYJFB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5kjn:
SMYD2 in complex with AZ506

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