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- ChemComp-PDS: 3-{1-[3-(DIMETHYLAMINO)PROPYL]-2-METHYL-1H-INDOL-3-YL}-4-(2-METHY... -

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Basic information

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

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Chemical information

Composition
Formula: C27H28N4O2 / Number of atoms: 61 / Formula weight: 440.537 / Formal charge: 0
Others

2i0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PDS / Model coordinates PDB-ID: 2I0E
History
Create componentAug 11, 2006
Modify descriptorJun 4, 2011
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(c2c1ccccc1nc2C)=C(c4c3ccccc3n(c4C)CCCN(C)C)C(=O)N5
CACTVS 3.341CN(C)CCCn1c(C)c(c2ccccc12)C3=C(C(=O)NC3=O)c4c(C)[nH]c5ccccc45
OpenEye OEToolkits 1.5.0Cc1c(c2ccccc2[nH]1)C3=C(C(=O)NC3=O)c4c(n(c5c4cccc5)CCCN(C)C)C

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SMILES CANONICAL

CACTVS 3.341CN(C)CCCn1c(C)c(c2ccccc12)C3=C(C(=O)NC3=O)c4c(C)[nH]c5ccccc45
OpenEye OEToolkits 1.5.0Cc1c(c2ccccc2[nH]1)C3=C(C(=O)NC3=O)c4c(n(c5c4cccc5)CCCN(C)C)C

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InChI

InChI 1.03InChI=1S/C27H28N4O2/c1-16-22(18-10-5-7-12-20(18)28-16)24-25(27(33)29-26(24)32)23-17(2)31(15-9-14-30(3)4)21-13-8-6-11-19(21)23/h5-8,10-13,28H,9,14-15H2,1-4H3,(H,29,32,33)

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InChIKey

InChI 1.03OHIVGFJSFMOMNC-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2i0e:
Structure of catalytic domain of human protein kinase C beta II complexed with a bisindolylmaleimide inhibitor

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