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- ChemComp-BI3: 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BI3
NameName: 3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
Synonyms: INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1

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Chemical information

Composition
Formula: C23H20N4O2 / Number of atoms: 49 / Formula weight: 384.431 / Formal charge: 0
Others

1uu9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BI3 / Model coordinates PDB-ID: 1UU9
History
Create componentDec 16, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / Nikkaji / PubChem / 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=C5C(c2c1ccccc1nc2)=C(c4c3ccccc3n(c4)CCCN)C(=O)N5
CACTVS 3.341NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN

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SMILES CANONICAL

CACTVS 3.341NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN

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InChI

InChI 1.03InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)

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InChIKey

InChI 1.03APYXQTXFRIDSGE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
OpenEye OEToolkits 1.5.03-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

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PDB entries

Showing all 1 items

PDB-1uu9:
Structure of human PDK1 kinase domain in complex with BIM-3

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