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- ChemComp-BMO: N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE-1,3-DIAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: BMO
NameName: N-acridin-9-yl-N'-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine
Synonyms: 1,3-PROPANEDIAMINE; N-9-ACRIDINYL-N -[3-(9-ACRIDINYLAMINO)PROPYL]

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Chemical information

Composition
Formula: C32H31N5 / Number of atoms: 68 / Formula weight: 485.622 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: BMO
History
Create componentApr 25, 2006
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
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 10.04n2c1c(cccc1)c(c3c2cccc3)NCCCNCCCNc4c6c(nc5c4cccc5)cccc6
CACTVS 3.341C(CNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3ccccc3n2)NCCCNCCCNc4c5ccccc5nc6c4cccc6

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SMILES CANONICAL

CACTVS 3.341C(CNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c3ccccc3n2)NCCCNCCCNc4c5ccccc5nc6c4cccc6

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InChI

InChI 1.03InChI=1S/C32H31N5/c1-5-15-27-23(11-1)31(24-12-2-6-16-28(24)36-27)34-21-9-19-33-20-10-22-35-32-25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)32/h1-8,11-18,33H,9-10,19-22H2,(H,34,36)(H,35,37)

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InChIKey

InChI 1.03WGBHBVVVCBOHMA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-acridin-9-yl-N'-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine
OpenEye OEToolkits 1.5.0N'-acridin-9-yl-N-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine

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PDB entries

Showing all 1 items

PDB-2gjb:
Crosslinking of DNA duplexes: X-ray crystal structure of an unsubstituted bisacridine with the oligonucleotide d(CGTACG)

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