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- ChemComp-A4C: 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ETHYL]ACRIDI... -

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Basic information

EntryDatabase: PDB chemical components / ID: A4C
NameName: 9,9'-(hexane-1,6-diyldiimino)bis{N-[2-(dimethylamino)ethyl]acridine-4-carboxamide}

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Chemical information

Composition
Formula: C42H50N8O2 / Number of atoms: 102 / Formula weight: 698.899 / Formal charge: 0
Others

2gb9

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: A4C / Model coordinates PDB-ID: 2GB9
History
Create componentApr 17, 2006
Modify descriptorJun 4, 2011
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 10.04O=C(NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCCCCCCNc4c6c(nc5c4cccc5C(=O)NCCN(C)C)cccc6
CACTVS 3.341CN(C)CCNC(=O)c1cccc2c(NCCCCCCNc3c4ccccc4nc5c(cccc35)C(=O)NCCN(C)C)c6ccccc6nc12
OpenEye OEToolkits 1.5.0CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2NCCCCCCNc4c5ccccc5nc6c4cccc6C(=O)NCCN(C)C

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SMILES CANONICAL

CACTVS 3.341CN(C)CCNC(=O)c1cccc2c(NCCCCCCNc3c4ccccc4nc5c(cccc35)C(=O)NCCN(C)C)c6ccccc6nc12
OpenEye OEToolkits 1.5.0CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2NCCCCCCNc4c5ccccc5nc6c4cccc6C(=O)NCCN(C)C

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InChI

InChI 1.03InChI=1S/C42H50N8O2/c1-49(2)27-25-45-41(51)33-19-13-17-31-37(29-15-7-9-21-35(29)47-39(31)33)43-23-11-5-6-12-24-44-38-30-16-8-10-22-36(30)48-40-32(38)18-14-20-34(40)42(52)46-26-28-50(3)4/h7-10,13-22H,5-6,11-12,23-28H2,1-4H3,(H,43,47)(H,44,48)(H,45,51)(H,46,52)

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InChIKey

InChI 1.03ATHNVLFOCKEETH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.049,9'-(hexane-1,6-diyldiimino)bis{N-[2-(dimethylamino)ethyl]acridine-4-carboxamide}
OpenEye OEToolkits 1.5.0N-(2-dimethylaminoethyl)-9-[6-[[4-(2-dimethylaminoethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide

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PDB entries

Showing all 2 items

PDB-2gb9:
d(CGTACG)2 crosslinked bis-acridine complex

PDB-2gwa:
Crystal Structure of a Complex Formed Between the DNA Holliday Junction and a Bis-Acridine Molecule.

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