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- ChemComp-N8T: N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4-TETRAHYDR... -

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Basic information

EntryDatabase: PDB chemical components / ID: N8T
NameName: N-[8-(1,2,3,4-tetrahydroacridin-9-ylthio)octyl]-1,2,3,4-tetrahydroacridin-9-amine
Synonyms: N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYDROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE

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Chemical information

Composition
Formula: C34H41N3S / Number of atoms: 79 / Formula weight: 523.774 / Formal charge: 0
Others

2cek

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N8T / Model coordinates PDB-ID: 2CEK
History
Create componentFeb 8, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCCSc4c6c(nc5c4CCCC5)cccc6
CACTVS 3.341C(CCCCSc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCSc4c5ccccc5nc6c4CCCC6

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SMILES CANONICAL

CACTVS 3.341C(CCCCSc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCCSc4c5ccccc5nc6c4CCCC6

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InChI

InChI 1.03InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)

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InChIKey

InChI 1.03COEYCPFFRLYNSC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[8-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)octyl]-1,2,3,4-tetrahydroacridin-9-amine
OpenEye OEToolkits 1.5.0N-[8-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)octyl]-1,2,3,4-tetrahydroacridin-9-amine

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PDB entries

Showing all 1 items

PDB-2cek:
Conformational Flexibility in the Peripheral Site of Torpedo californica Acetylcholinesterase Revealed by the Complex Structure with a Bifunctional Inhibitor

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