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- ChemComp-IRB: (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetrahydro-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: IRB
NameName: (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetrahydro-2,3'-biindole-5-carboxylic acid
Synonyms: Indirubin-3'-monoxime derivative, (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-[2,3'-biindolinylidene]-5-carboxylic acid

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Chemical information

Composition
Formula: C17H10BrN3O4 / Number of atoms: 35 / Formula weight: 400.183 / Formal charge: 0
Others

3kvw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IRB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KVW
History
Create componentDec 1, 2009
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

CACTVS 3.352ON=C1C(Nc2ccc(cc12)C(O)=O)=C3C(=O)Nc4c(Br)cccc34
OpenEye OEToolkits 1.7.0c1cc2c(c(c1)Br)NC(=O)C2=C3C(=NO)c4cc(ccc4N3)C(=O)O

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SMILES CANONICAL

CACTVS 3.352O\N=C1\C(Nc2ccc(cc12)C(O)=O)=C3\C(=O)Nc4c(Br)cccc34
OpenEye OEToolkits 1.7.0c1cc\2c(c(c1)Br)NC(=O)/C2=C\3/C(=N/O)/c4cc(ccc4N3)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H10BrN3O4/c18-10-3-1-2-8-12(16(22)20-13(8)10)15-14(21-25)9-6-7(17(23)24)4-5-11(9)19-15/h1-6,19,25H,(H,20,22)(H,23,24)/b15-12-,21-14+

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InChIKey

InChI 1.03UHBJSHHMZNYBAE-HQMCVCOQSA-N

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PDB entries

Showing all 1 items

PDB-3kvw:
Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2) in complex with an indirubin ligand

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