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- ChemComp-LUN: (5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indol... -

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Basic information

EntryDatabase: PDB chemical components / ID: LUN
NameName: (5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone

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Chemical information

Composition
Formula: C25H27FN4O / Number of atoms: 58 / Formula weight: 418.506 / Formal charge: 0
Others

3qup

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LUN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QUP
History
Create componentFeb 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01Fc1cc2cc(nc2cc1)C(=O)N4c3c(cccc3)C6(C4)CN(C5CCCNC5)CC6
CACTVS 3.370Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C]4(CCN(C4)[CH]5CCCNC5)c6ccccc36
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C3(CCN(C3)C4CCCNC4)CN2C(=O)c5cc6cc(ccc6[nH]5)F

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SMILES CANONICAL

CACTVS 3.370Fc1ccc2[nH]c(cc2c1)C(=O)N3C[C@]4(CCN(C4)[C@@H]5CCCNC5)c6ccccc36
OpenEye OEToolkits 1.7.0c1ccc2c(c1)[C@@]3(CC[N@](C3)[C@@H]4CCCNC4)CN2C(=O)c5cc6cc(ccc6[nH]5)F

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InChI

InChI 1.03InChI=1S/C25H27FN4O/c26-18-7-8-21-17(12-18)13-22(28-21)24(31)30-16-25(20-5-1-2-6-23(20)30)9-11-29(15-25)19-4-3-10-27-14-19/h1-2,5-8,12-13,19,27-28H,3-4,9-11,14-16H2/t19-,25-/m1/s1

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InChIKey

InChI 1.03ABNVVKAVWJYHCL-KBMIEXCESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone
OpenEye OEToolkits 1.7.0(5-fluoro-1H-indol-2-yl)-[(1'R,3R)-1'-[(3R)-piperidin-3-yl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-3qup:
Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky)

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