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- ChemComp-TNH: N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: TNH
NameName: N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide
Synonyms: 2-{2-[(1,2,3,4-tetrahydroacridin- 9-yl)amino]hexyl}N-nicotinamide

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Chemical information

Composition
Formula: C25H30N4O / Number of atoms: 60 / Formula weight: 402.532 / Formal charge: 0
Others

4x3c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TNH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X3C
History
Create componentNov 28, 2014
Modify value orderDec 16, 2014
Initial releaseDec 23, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / PubChem / 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=C(NCCCCCCNc1c3ccccc3nc2c1CCCC2)c4cccnc4
CACTVS 3.385O=C(NCCCCCCNc1c2CCCCc2nc3ccccc13)c4cccnc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCNC(=O)c4cccnc4

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SMILES CANONICAL

CACTVS 3.385O=C(NCCCCCCNc1c2CCCCc2nc3ccccc13)c4cccnc4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCNC(=O)c4cccnc4

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InChI

InChI 1.03InChI=1S/C25H30N4O/c30-25(19-10-9-15-26-18-19)28-17-8-2-1-7-16-27-24-20-11-3-5-13-22(20)29-23-14-6-4-12-21(23)24/h3,5,9-11,13,15,18H,1-2,4,6-8,12,14,16-17H2,(H,27,29)(H,28,30)

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InChIKey

InChI 1.03QMTDQDYAGOQABA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide
OpenEye OEToolkits 1.7.6N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4x3c:
TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-NICOTINAMIDE HYBRID INHIBITOR

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