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- ChemComp-5TF: (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5TF
NameName: (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine

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Chemical information

Composition
Formula: C17H19N7 / Number of atoms: 43 / Formula weight: 321.38 / Formal charge: 0
Others

3zcl

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5TF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZCL
History
Create componentNov 20, 2012
Initial releaseNov 27, 2013
Modify descriptorSep 5, 2014
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 12.01n1nc4ccc(nn4c1C(c3c2cccnc2nc3)C)NC(C)C
CACTVS 3.385CC(C)Nc1ccc2nnc([CH](C)c3c[nH]c4ncccc34)n2n1
OpenEye OEToolkits 1.9.2CC(C)Nc1ccc2nnc(n2n1)C(C)c3c[nH]c4c3cccn4

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SMILES CANONICAL

CACTVS 3.385CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1
OpenEye OEToolkits 1.9.2C[C@@H](c1c[nH]c2c1cccn2)c3nnc4n3nc(cc4)NC(C)C

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InChI

InChI 1.03InChI=1S/C17H19N7/c1-10(2)20-14-6-7-15-21-22-17(24(15)23-14)11(3)13-9-19-16-12(13)5-4-8-18-16/h4-11H,1-3H3,(H,18,19)(H,20,23)/t11-/m0/s1

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InChIKey

InChI 1.03PUIUZHJXBDSQEZ-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(propan-2-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
OpenEye OEToolkits 1.9.2N-propan-2-yl-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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PDB entries

Showing all 1 items

PDB-3zcl:
X-ray Structure of c-Met kinase in complex with inhibitor (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3- b)pyridazin-6-amine

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