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- ChemComp-LNH: 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]... -

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Basic information

EntryDatabase: PDB chemical components / ID: LNH
NameName: 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid

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Chemical information

Composition
Formula: C23H21N7O3 / Number of atoms: 54 / Formula weight: 443.458 / Formal charge: 0
Others

3u4u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LNH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U4U
History
Create componentOct 12, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01O=C(O)CCn5c1ccc(NC(=O)C)cc1c(c2nc4c(C#N)cnn4c(c2)NC3CC3)c5
CACTVS 3.370CC(=O)Nc1ccc2n(CCC(O)=O)cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1
OpenEye OEToolkits 1.7.2CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(n4c(n3)c(cn4)C#N)NC5CC5

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SMILES CANONICAL

CACTVS 3.370CC(=O)Nc1ccc2n(CCC(O)=O)cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1
OpenEye OEToolkits 1.7.2CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(n4c(n3)c(cn4)C#N)NC5CC5

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InChI

InChI 1.03InChI=1S/C23H21N7O3/c1-13(31)26-16-4-5-20-17(8-16)18(12-29(20)7-6-22(32)33)19-9-21(27-15-2-3-15)30-23(28-19)14(10-24)11-25-30/h4-5,8-9,11-12,15,27H,2-3,6-7H2,1H3,(H,26,31)(H,32,33)

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InChIKey

InChI 1.03FXZDYVDTIVZZCX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid
OpenEye OEToolkits 1.7.23-[5-acetamido-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-1-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-3u4u:
Casein kinase 2 in complex with AZ-Inhibitor

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