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- ChemComp-FLD: BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,6-DIAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: FLD
NameName: bis-(N-ethylpyridinium-(3-methoxycarbazole))hexane-1,6-diamine
Synonyms: FLEXI-DI

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Chemical information

Composition
Formula: C42H48N6O2 / Number of atoms: 98 / Formula weight: 668.87 / Formal charge: 4
Others

154d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: FLD / Model coordinates PDB-ID: 154D
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify nameJun 7, 2011
Modify descriptorJun 7, 2011
Modify identifierJun 7, 2011
Modify synonymsJun 5, 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 12.01O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CC[NH2+]CCCCCC[NH2+]CC[n+]5cc8c(cc5)ccc7c8c6c(ccc(OC)c6)n7)C
CACTVS 3.370COc1ccc2[nH]c3ccc4cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1
OpenEye OEToolkits 1.7.2COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7c(c6c5)c8cc(ccc8[nH]7)OC

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SMILES CANONICAL

CACTVS 3.370COc1ccc2[nH]c3ccc4cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1
OpenEye OEToolkits 1.7.2COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7c(c6c5)c8cc(ccc8[nH]7)OC

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InChI

InChI 1.03InChI=1S/C42H44N6O2/c1-49-31-9-13-37-33(25-31)41-35-27-47(21-15-29(35)7-11-39(41)45-37)23-19-43-17-5-3-4-6-18-44-20-24-48-22-16-30-8-12-40-42(36(30)28-48)34-26-32(50-2)10-14-38(34)46-40/h7-16,21-22,25-28,43-44H,3-6,17-20,23-24H2,1-2H3/p+4

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InChIKey

InChI 1.03VJZICIMRPZDSEJ-UHFFFAOYSA-R

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SYSTEMATIC NAME

ACDLabs 12.012,2'-[hexane-1,6-diylbis(ammonioethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)
OpenEye OEToolkits 1.7.22-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl-[6-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethylazaniumyl]hexyl]azanium

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PDB entries

Showing all 1 items

PDB-154d:
DNA DISTORTION IN BIS-INTERCALATED COMPLEXES

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