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- ChemComp-LX9: 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: LX9
NameName: 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one

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Chemical information

Composition
Formula: C26H21N5O / Number of atoms: 53 / Formula weight: 419.478 / Formal charge: 0
Others

3kga

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LX9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KGA
History
Create componentNov 4, 2009
Modify aromatic flagJun 4, 2011
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

CACTVS 3.352Nc1nn(cc1c2ccc3C(=O)NCCc3c2)c4cccc(c4)c5ccc6cc[nH]c6c5
OpenEye OEToolkits 1.7.0c1cc(cc(c1)n2cc(c(n2)N)c3ccc4c(c3)CCNC4=O)c5ccc6cc[nH]c6c5

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SMILES CANONICAL

CACTVS 3.352Nc1nn(cc1c2ccc3C(=O)NCCc3c2)c4cccc(c4)c5ccc6cc[nH]c6c5
OpenEye OEToolkits 1.7.0c1cc(cc(c1)n2cc(c(n2)N)c3ccc4c(c3)CCNC4=O)c5ccc6cc[nH]c6c5

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InChI

InChI 1.03InChI=1S/C26H21N5O/c27-25-23(19-6-7-22-20(12-19)9-11-29-26(22)32)15-31(30-25)21-3-1-2-17(13-21)18-5-4-16-8-10-28-24(16)14-18/h1-8,10,12-15,28H,9,11H2,(H2,27,30)(H,29,32)

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InChIKey

InChI 1.03ZTKOUSVWVUFWQC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.16-[3-azanyl-1-[3-(1H-indol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

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PDB entries

Showing all 1 items

PDB-3kga:
Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor

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