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- ChemComp-BRW: 6-BROMOINDIRUBIN-3'-OXIME -

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Basic information

EntryDatabase: PDB chemical components / ID: BRW
NameName: 6-bromoindirubin-3'-oxime
Synonyms: (3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME

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Chemical information

Composition
Formula: C16H10BrN3O2 / Number of atoms: 32 / Formula weight: 356.174 / Formal charge: 0
Others

1uv5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BRW / Model coordinates PDB-ID: 1UV5
History
Create componentJan 14, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / 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 10.04Brc1ccc\2c(c1)NC(=O)C/2=C4\C(=N\O)\c3ccccc3N4
CACTVS 3.341ON=C1C(Nc2ccccc12)=C3C(=O)Nc4cc(Br)ccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NO)C(=C3c4ccc(cc4NC3=O)Br)N2

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SMILES CANONICAL

CACTVS 3.341O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4cc(Br)ccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)/C(=N\O)/C(=C/3\c4ccc(cc4NC3=O)Br)/N2

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InChI

InChI 1.03InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+

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InChIKey

InChI 1.03DDLZLOKCJHBUHD-WAVHTBQISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z,3E)-6'-bromo-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime
OpenEye OEToolkits 1.5.0(3Z)-6-bromo-3-[(3E)-3-hydroxyimino-1H-indol-2-ylidene]-1H-indol-2-one

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PDB entries

Showing all 1 items

PDB-1uv5:
GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 6-BROMOINDIRUBIN-3'-OXIME

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