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- ChemComp-ASW: N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: ASW
NameName: N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide
Synonyms: Amsacrine

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Chemical information

Composition
Formula: C21H19N3O3S / Number of atoms: 47 / Formula weight: 393.459 / Formal charge: 0
Others

4g0u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ASW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G0U
History
Create componentJul 25, 2012
Initial releaseJul 17, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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=S(=O)(Nc1ccc(c(OC)c1)Nc2c4c(nc3c2cccc3)cccc4)C
CACTVS 3.370COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24
OpenEye OEToolkits 1.7.6COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.370COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24
OpenEye OEToolkits 1.7.6COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)

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InChIKey

InChI 1.03XCPGHVQEEXUHNC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide
OpenEye OEToolkits 1.7.6N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide

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PDB entries

Showing all 5 items

PDB-4g0u:
Human topoisomerase IIbeta in complex with DNA and amsacrine

PDB-8j9x:
Cryo-EM structure of the African swine fever virus topoisomerase 2 complexed with Cut02aDNA and m-AMSA (EDI-3)

PDB-8jem:
DltB tetramer in complex with inhibitor m-AMSA

PDB-8yge:
pP1192R-DNA-m-AMSA complex DNA binding/cleavage domain

PDB-8yo7:
structure of phage T6 topoisomerase II central domain bound with DNA and m-AMSA

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