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- ChemComp-IXM: (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IXM
NameName: (Z)-1H,1'H-[2,3']biindolylidene-3,2'-dione-3-oxime / Synonyms: INDIRUBIN-3'-MONOXIME

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Chemical information

Composition
Formula: C16H11N3O2 / Number of atoms: 32 / Formula weight: 277.277 / Formal charge: 0
Others

1q41

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IXM / Model coordinates PDB-ID: 1Q41
History
Create componentAug 6, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DrugBank / Metabolights / Nikkaji / PubChem_TPharma / SureChEMBL / ZINC / 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=C2C(\c1ccccc1N2)=C4\C(=N\O)\c3ccccc3N4
CACTVS 3.341ON=C1C(Nc2ccccc12)=C3C(=O)Nc4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N3)C(=O)N2

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SMILES CANONICAL

CACTVS 3.341O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)/C(=C/3\C(=N\O)\c4ccccc4N3)/C(=O)N2

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InChI

InChI 1.03InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+

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InChIKey

InChI 1.03HBDSHCUSXQATPO-BGBJRWHRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime
OpenEye OEToolkits 1.5.0(3Z)-3-[(3E)-3-hydroxyimino-1H-indol-2-ylidene]-1H-indol-2-one

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PDB entries

Showing all 3 items

PDB-1q41:
GSK-3 Beta complexed with Indirubin-3'-monoxime

PDB-1unh:
Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin.

PDB-2qkr:
Cryptosporidium parvum cyclin-dependent kinase cgd5_2510 with indirubin 3'-monoxime bound

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