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- ChemComp-LNF: diethyl-[3-[[4-(4,5,9-trimethyl-10H-indolo[3,2-b]quinolin-5-ium-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: LNF
NameName: diethyl-[3-[[4-(4,5,9-trimethyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)phenyl]carbonylamino]propyl]azanium
Synonyms: 4,N5,9-Trimethyl-11-(4-((3-diethylaminopropyl)carbamoyl)phenyl-10H-indolo[3,2-b]quinolinium

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Chemical information

Composition
Formula: C32H38N4O / Number of atoms: 75 / Formula weight: 494.67 / Formal charge: 2
Others

8abn

Type: non-polymer / PDB classification: HETAIN / Three letter code: LNF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ABN
History
Create componentJul 7, 2022
Modify synonymsAug 13, 2022
Modify chargeAug 15, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 16, 2022
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

CACTVS 3.385CC[NH+](CC)CCCNC(=O)c1ccc(cc1)c2c3[nH]c4c(C)cccc4c3[n+](C)c5c(C)cccc25
OpenEye OEToolkits 2.0.7CC[NH+](CC)CCCNC(=O)c1ccc(cc1)c2c3cccc(c3[n+](c4c2[nH]c5c4cccc5C)C)C

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SMILES CANONICAL

CACTVS 3.385CC[NH+](CC)CCCNC(=O)c1ccc(cc1)c2c3[nH]c4c(C)cccc4c3[n+](C)c5c(C)cccc25
OpenEye OEToolkits 2.0.7CC[NH+](CC)CCCNC(=O)c1ccc(cc1)c2c3cccc(c3[n+](c4c2[nH]c5c4cccc5C)C)C

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InChI

InChI 1.06InChI=1S/C32H36N4O/c1-6-36(7-2)20-10-19-33-32(37)24-17-15-23(16-18-24)27-25-13-9-12-22(4)30(25)35(5)31-26-14-8-11-21(3)28(26)34-29(27)31/h8-9,11-18H,6-7,10,19-20H2,1-5H3,(H,33,37)/p+2

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InChIKey

InChI 1.06WLKGFBFIAFQINR-UHFFFAOYSA-P

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PDB entries

Showing all 1 items

PDB-8abn:
Solution structure of a phenyl-indoloquinoline intercalating into a quadruplex-duplex hybrid

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