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- ChemComp-AI3: 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM -

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Basic information

EntryDatabase: PDB chemical components / ID: AI3
NameName: 2,3-dimethoxy-12H-[1,3]dioxolo[5,6]indeno[1,2-C]isoquinolin-6-ium
Synonyms: AI-III-52

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Chemical information

Composition
Formula: C19H16NO4 / Number of atoms: 40 / Formula weight: 322.335 / Formal charge: 1
Others

1tl8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AI3 / Model coordinates PDB-ID: 1TL8
History
Create componentOct 6, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 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 10.04O1c2c(OC1)cc5c(c2)c3c(c4c(c[nH+]3)cc(OC)c(OC)c4)C5
CACTVS 3.341COc1cc2c[nH+]c3c(Cc4cc5OCOc5cc34)c2cc1OC
OpenEye OEToolkits 1.5.0COc1cc2c[nH+]c-3c(c2cc1OC)Cc4c3cc5c(c4)OCO5

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SMILES CANONICAL

CACTVS 3.341COc1cc2c[nH+]c3c(Cc4cc5OCOc5cc34)c2cc1OC
OpenEye OEToolkits 1.5.0COc1cc2c[nH+]c-3c(c2cc1OC)Cc4c3cc5c(c4)OCO5

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InChI

InChI 1.03InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3/p+1

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InChIKey

InChI 1.03LXDREMZQGAILJU-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-1tl8:
Human DNA topoisomerase I (70 kDa) in complex with the indenoisoquinoline AI-III-52 and covalent complex with a 22 base pair DNA duplex

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