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- ChemComp-BI1: 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: BI1
NameName: 3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
Synonyms: RBT205 INHIBITOR

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Chemical information

Composition
Formula: C25H24N4O2 / Number of atoms: 55 / Formula weight: 412.484 / Formal charge: 0
Others

1uu8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BI1 / Model coordinates PDB-ID: 1UU8
History
Create componentDec 16, 2003
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

ACDLabs 10.04O=C5C(c2c1ccccc1nc2)=C(c4c3ccccc3n(c4)CCCN(C)C)C(=O)N5
CACTVS 3.341CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
OpenEye OEToolkits 1.5.0CN(C)CCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5

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SMILES CANONICAL

CACTVS 3.341CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
OpenEye OEToolkits 1.5.0CN(C)CCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5

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InChI

InChI 1.03InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)

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InChIKey

InChI 1.03QMGUOJYZJKLOLH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
OpenEye OEToolkits 1.5.03-[1-(3-dimethylaminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

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PDB entries

Showing all 5 items

PDB-1uu8:
Structure of human PDK1 kinase domain in complex with BIM-1

PDB-1xws:
Crystal Structure of the human PIM1 kinase domain

PDB-1zrz:
Crystal Structure of the Catalytic Domain of Atypical Protein Kinase C-iota

PDB-2bik:
Human Pim1 phosphorylated on Ser261

PDB-2bil:
The human protein kinase Pim1 in complex with its consensus peptide Pimtide

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