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- ChemComp-INR: 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: INR
NameName: 2',3-dioxo-1,1',2',3-tetrahydro-2,3'-biindole-5'-sulfonic acid
Synonyms: INDIRUBIN-5-SULPHONATE

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Chemical information

Composition
Formula: C16H10N2O5S / Number of atoms: 34 / Formula weight: 342.326 / Formal charge: 0
Others

1e9h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: INR / Ideal coordinates details: not provided / Model coordinates PDB-ID: 1E9H
History
Create componentOct 17, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=S(=O)(O)c1cc\2c(cc1)NC(=O)C/2=C4\C(=O)c3ccccc3N4
CACTVS 3.341O[S](=O)(=O)c1ccc2NC(=O)C(=C3Nc4ccccc4C3=O)c2c1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)S(=O)(=O)O)N2

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SMILES CANONICAL

CACTVS 3.341O[S](=O)(=O)c1ccc2NC(=O)\C(=C3/Nc4ccccc4C3=O)c2c1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)/C(=C/3\c4cc(ccc4NC3=O)S(=O)(=O)O)/N2

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InChI

InChI 1.03InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-

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InChIKey

InChI 1.03IHBOEHLUIBMBMY-YPKPFQOOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z)-2',3-dioxo-1,1',2',3-tetrahydro-2,3'-biindole-5'-sulfonic acid
OpenEye OEToolkits 1.5.0(3Z)-2-oxo-3-(3-oxo-1H-indol-2-ylidene)-1H-indole-5-sulfonic acid

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PDB entries

Showing all 3 items

PDB-1e9h:
Thr 160 phosphorylated CDK2 - Human cyclin A3 complex with the inhibitor indirubin-5-sulphonate bound

PDB-1uzu:
Glycogen Phosphorylase b in complex with indirubin-5'-sulphonate

PDB-1v0o:
Structure of P. falciparum PfPK5-Indirubin-5-sulphonate ligand complex

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