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- ChemComp-MIB: (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: MIB
NameName: (3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one

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Chemical information

Composition
Formula: C13H13NO / Number of atoms: 28 / Formula weight: 199.248 / Formal charge: 0
Others

1zs5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MIB / Model coordinates PDB-ID: 1ZS5
History
Create componentJun 1, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / 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=C(\C=C\c2c1ccccc1n(c2)C)C
CACTVS 3.341Cn1cc(C=CC(C)=O)c2ccccc12
OpenEye OEToolkits 1.5.0CC(=O)C=Cc1cn(c2c1cccc2)C

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SMILES CANONICAL

CACTVS 3.341Cn1cc(/C=C/C(C)=O)c2ccccc12
OpenEye OEToolkits 1.5.0CC(=O)\C=C\c1cn(c2c1cccc2)C

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InChI

InChI 1.03InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+

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InChIKey

InChI 1.03HCYQBFAGILCNRB-BQYQJAHWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one
OpenEye OEToolkits 1.5.0(E)-4-(1-methylindol-3-yl)but-3-en-2-one

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PDB entries

Showing all 1 items

PDB-1zs5:
Structure-based evaluation of selective and non-selective small molecules that block HIV-1 TAT and PCAF association

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