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- ChemComp-1IE: ~{N}-(3-methylsulfanylphenyl)-4~{H}-cyclopenta[b]quinolin-9-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 1IE
NameName: ~{N}-(3-methylsulfanylphenyl)-4~{H}-cyclopenta[b]quinolin-9-amine

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Chemical information

Composition
Formula: C19H16N2S / Number of atoms: 38 / Formula weight: 304.409 / Formal charge: 0
Others

8h4j

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1IE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H4J
History
Create componentOct 13, 2022
Initial releaseOct 18, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CSc1cccc(Nc2c3ccccc3[nH]c4cccc24)c1
OpenEye OEToolkits 2.0.7CSc1cccc(c1)Nc2c3ccccc3[nH]c-4cccc24

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SMILES CANONICAL

CACTVS 3.385CSc1cccc(Nc2c3ccccc3[nH]c4cccc24)c1
OpenEye OEToolkits 2.0.7CSc1cccc(c1)Nc2c3ccccc3[nH]c-4cccc24

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InChI

InChI 1.06InChI=1S/C19H16N2S/c1-22-14-7-4-6-13(12-14)20-19-15-8-2-3-10-17(15)21-18-11-5-9-16(18)19/h2-12,20-21H,1H3

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InChIKey

InChI 1.06ZMQQEACDZCVCPK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8h4j:
Crystal Structure of AzoR-FMN-Lyb24 complex

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