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- ChemComp-BI2: 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-IN... -

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Basic information

EntryDatabase: PDB chemical components / ID: BI2
NameName: 3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidinyl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione

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Chemical information

Composition
Formula: C27H26N4O2 / Number of atoms: 59 / Formula weight: 438.521 / Formal charge: 0
Others

1uu7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BI2 / Model coordinates PDB-ID: 1UU7
History
Create componentDec 16, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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=C3C(c2c1ccccc1nc2)=C(C(=O)N3)c4c6ccccc6n(c4)CCC5N(C)CCC5
CACTVS 3.341CN1CCC[CH]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
OpenEye OEToolkits 1.5.0CN1CCCC1CCn2cc(c3c2cccc3)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6

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SMILES CANONICAL

CACTVS 3.341CN1CCC[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
OpenEye OEToolkits 1.5.0C[N@@]1CCC[C@@H]1CCn2cc(c3c2cccc3)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6

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InChI

InChI 1.03InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1

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InChIKey

InChI 1.03LBFDERUQORUFIN-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(1H-indol-3-yl)-4-(1-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione
OpenEye OEToolkits 1.5.03-(1H-indol-3-yl)-4-[1-[2-[(1R,2R)-1-methylpyrrolidin-2-yl]ethyl]indol-3-yl]pyrrole-2,5-dione

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PDB entries

Showing all 1 items

PDB-1uu7:
Structure of human PDK1 kinase domain in complex with BIM-2

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